Coumarin (MeOH) C -0.47483100 0.81499400 -0.00006100 C -0.24434000 -0.57288500 -0.00022200 C -1.80706400 1.27395100 0.00035000 C 0.67341100 1.68156200 -0.00016700 C -1.29366300 -1.49092300 -0.00023400 C -2.86109900 0.37007900 0.00033500 C -2.60116300 -1.01112900 -0.00018800 C 1.92850600 1.16875200 -0.00027700 C 2.15439500 -0.26479600 0.00006600 O 1.03351200 -1.07441700 -0.00002800 O 3.24207100 -0.82187900 0.00043500 H -1.99330500 2.34342700 0.00047500 H 0.51813300 2.75636400 -0.00067300 H -1.07630000 -2.55312100 -0.00011600 H -3.88477300 0.72842000 0.00045500 H -3.42600500 -1.71605800 -0.00032700 H 2.81267400 1.79370600 -0.00068100 Coumarin (ClForm) C -0.47487500 0.81486100 -0.00007200 C -0.24371900 -0.57308800 -0.00022500 C -1.80682200 1.27367100 0.00037500 C 0.67407200 1.68160800 -0.00019000 C -1.29436900 -1.49013600 -0.00026700 C -2.86152800 0.37051700 0.00038700 C -2.60172300 -1.01050900 -0.00021700 C 1.92832900 1.16885300 -0.00029900 C 2.15635600 -0.26648500 0.00008400 O 1.03201800 -1.07574000 -0.00005800 O 3.24230200 -0.82050200 0.00049400 H -1.99303500 2.34331300 0.00050300 H 0.51850700 2.75657200 -0.00076500 H -1.07605000 -2.55213000 -0.00015500 H -3.88509600 0.72934400 0.00056400 H -3.42669300 -1.71539500 -0.00032000 H 2.81348300 1.79247800 -0.00076500 Coumarin (DMSO) C -0.47483000 0.81500100 -0.00006000 C -0.24437400 -0.57287500 -0.00022200 C -1.80708000 1.27396500 0.00034800 C 0.67337100 1.68155800 -0.00016600 C -1.29362300 -1.49096700 -0.00023200 C -2.86107600 0.37005400 0.00033200 C -2.60113100 -1.01116400 -0.00018700 C 1.92851500 1.16874600 -0.00027500 C 2.15428900 -0.26469900 0.00006500 O 1.03359500 -1.07434400 -0.00002700 O 3.24206300 -0.82195200 0.00043200 H -1.99332300 2.34343200 0.00047400 H 0.51810700 2.75635200 -0.00066800 H -1.07631300 -2.55317700 -0.00011400 H -3.88475600 0.72836700 0.00044900 H -3.42596700 -1.71609500 -0.00032800 H 2.81262600 1.79377700 -0.00067700 Coumarin 6 (MeOH) C 2.55212 0.09620 -0.01774 C 4.52181 -0.94154 0.10253 C 5.00459 0.38231 -0.04980 C 6.37482 0.65934 -0.08084 C 7.26469 -0.40722 0.04244 C 6.79643 -1.72708 0.19409 C 5.43319 -2.00376 0.22517 C 1.10158 0.23939 -0.03388 C 0.28487 -0.86741 0.09899 C -1.11928 -0.75839 0.08811 C -1.69271 0.52442 -0.06800 C -3.05534 0.74430 -0.08814 C -3.94809 -0.35164 0.04864 C -3.37912 -1.65997 0.20517 C -6.23796 -1.26849 0.26922 C -5.89553 1.14349 -0.22875 C -6.05765 1.98559 1.03954 C -2.01792 -1.84611 0.22410 C 0.50080 1.54931 -0.18929 C -6.59451 -2.03837 -1.00476 N 3.14520 -1.06297 0.11615 N -5.29648 -0.16953 0.02916 O -0.87940 1.62033 -0.19819 O 1.09988 2.61059 -0.31513 S 3.65240 1.48943 -0.17826 H 5.06421 -3.01764 0.34168 H 7.51065 -2.53901 0.28789 H 8.33279 -0.21567 0.02112 H 6.73824 1.67494 -0.19748 H -7.31893 -2.82684 -0.77722 H -1.61264 -2.84670 0.33789 H -4.02188 -2.52426 0.29350 H -7.03822 -1.36967 -1.74900 H -5.70847 -2.50160 -1.44852 H -5.83036 -1.93705 1.03109 H -7.13870 -0.82716 0.70413 H -6.69197 1.46967 1.76707 H -6.52557 2.94476 0.79622 H -5.09068 2.18380 1.51077 H -6.87173 0.96582 -0.68759 H -5.29937 1.67186 -0.97697 H -3.40648 1.76110 -0.18953 H 0.74525 -1.84322 0.21562 Coumarin 6 (ClForm) C 2.55380700 0.09765500 0.01719200 C 4.52065800 -0.94181900 -0.10210000 C 5.00368200 0.38214500 0.05002200 C 6.37424600 0.65787600 0.08144200 C 7.26326400 -0.40901000 -0.04116500 C 6.79441800 -1.72874500 -0.19261100 C 5.43138900 -2.00456000 -0.22411300 C 1.10224700 0.23964200 0.03281300 C 0.28838000 -0.86613700 -0.09924000 C -1.11844600 -0.75763300 -0.08826200 C -5.89588700 1.14200200 0.23231000 C -6.05680000 1.98955000 -1.03279900 C -6.23786000 -1.26797500 -0.27161400 C -6.59604500 -2.04340700 0.99894800 C 0.50111600 1.55235800 0.18752900 C -1.69117300 0.52450200 0.06729900 C -3.05549400 0.74264900 0.08734000 C -3.94699500 -0.35239600 -0.04813400 C -3.37844400 -1.65938100 -0.20382900 C -2.01587800 -1.84459800 -0.22333000 N 3.14464500 -1.06231200 -0.11610800 N -5.29829200 -0.16998200 -0.02824100 O -0.88130400 1.62099300 0.19669000 O 1.09990000 2.61069200 0.31186900 S 3.65296400 1.49014300 0.17773600 H -6.69201400 1.47764700 -1.76254200 H -6.52251300 2.94935100 -0.78726400 H 5.06075100 -3.01777000 -0.34039800 H 7.50839700 -2.54099000 -0.28588500 H 8.33153600 -0.21816200 -0.01947600 H 6.73816600 1.67335300 0.19794600 H -1.61024800 -2.84521400 -0.33683300 H -4.02060400 -2.52440000 -0.29092400 H -5.08957200 2.18680400 -1.50371600 H -6.87282400 0.96501800 0.69073400 H -5.29953200 1.66795000 0.98245900 H -7.31829100 -2.83328300 0.76873200 H -7.04245300 -1.37822200 1.74481500 H -5.70979100 -2.50520900 1.44365600 H -5.82901100 -1.93445500 -1.03513100 H -7.13921300 -0.82729800 -0.70680600 H -3.40562800 1.75991200 0.18785900 H 0.75107100 -1.84105800 -0.21523300 Coumarin 6 (DMSO) C -2.55197300 0.09613800 0.01775000 C -4.52181400 -0.94153200 -0.10257000 C -5.00460500 0.38231200 0.04967500 C -6.37481700 0.65938900 0.08066900 C 6.23784200 -1.26872000 -0.26890300 C 6.59398700 -2.03815500 1.00543600 C -7.26471500 -0.40717100 -0.04260100 C -6.79646300 -1.72704100 -0.19417500 C 5.89569900 1.14358900 0.22820500 C 6.05749100 1.98529200 -1.04036200 C -5.43321100 -2.00374300 -0.22518900 C -1.10151000 0.23942100 0.03395400 C -0.28462800 -0.86743100 -0.09907100 C 1.11935100 -0.75838100 -0.08811300 C 1.69281200 0.52445200 0.06821000 C 3.05534500 0.74444800 0.08838600 C 3.94817700 -0.35150600 -0.04865600 C 3.37920500 -1.65989900 -0.20542700 C 2.01809400 -1.84610900 -0.22433400 C -0.50077100 1.54915200 0.18960400 N -3.14517300 -1.06299700 -0.11610900 N 5.29641500 -0.16949400 -0.02929900 O 0.87930500 1.62029500 0.19862900 O -1.09985200 2.61059300 0.31569900 S -3.65236600 1.48940800 0.17818900 H 1.61286700 -2.84669400 -0.33828500 H 4.02202200 -2.52411800 -0.29399300 H 7.03770100 -1.36924900 1.74947400 H 5.70776800 -2.50109000 1.44914800 H -5.06432200 -3.01766200 -0.34163600 H -7.51067700 -2.53896500 -0.28795400 H -8.33281000 -0.21560000 -0.02132800 H -6.73824000 1.67498400 0.19725200 H 7.31827500 -2.82681100 0.77821400 H 5.83027100 -1.93740900 -1.03063800 H 7.13866100 -0.82756600 -0.70376900 H 6.52554300 2.94446800 -0.79735100 H 5.09039300 2.18346800 -1.51136800 H 6.69159000 1.46910800 -1.76787900 H 6.87200600 0.96583900 0.68671900 H 5.29988200 1.67214100 0.97654800 H 3.40651100 1.76120800 0.19002200 H -0.74488400 -1.84327300 -0.21588500 Coumarin 120 (MeOH) C -2.17084 -1.17593 -0.00134 C -2.43949 0.23827 -0.00298 C -1.44310 1.17445 -0.00133 C -0.07119 0.73114 0.00255 C 1.05190 1.58826 0.00158 C 2.34089 1.09190 0.00324 C 2.57371 -0.30736 0.00380 C 1.47305 -1.17937 0.00446 C -1.76496 2.64142 -0.00365 C 0.18715 -0.65537 0.00436 N 3.85987 -0.79836 0.05461 O -0.84056 -1.56382 0.00267 O -3.00274 -2.07685 -0.00309 H 4.00520 -1.76327 -0.20762 H 4.60805 -0.17937 -0.22430 H 1.61089 -2.25521 0.00526 H 3.18642 1.77249 0.00434 H 0.90086 2.66172 -0.00192 H -1.34119 3.13384 0.87820 H -2.84401 2.80406 -0.00641 H -1.33711 3.13193 -0.88461 H -3.48465 0.52314 -0.00596 Coumarin 120 (ClForm) C 2.17234900 -1.17868700 -0.00143500 C 2.43927600 0.23837000 -0.00287700 C 1.44447900 1.17401300 -0.00126700 C 0.07115100 0.73084000 0.00227900 C -1.05108900 1.58783300 0.00094900 C -2.34093200 1.09221500 0.00258800 C -1.47395000 -1.17763400 0.00482400 C 1.76613000 2.64158100 -0.00310400 C -0.18624900 -0.65607800 0.00433700 C -2.57384500 -0.30611300 0.00405100 N -3.86171200 -0.79774600 0.05528700 O 0.83785300 -1.56481500 0.00268700 O 3.00287900 -2.07587700 -0.00351100 H -1.61073400 -2.25372100 0.00705000 H -4.00540700 -1.76231300 -0.20833000 H -4.60849300 -0.17873700 -0.22650500 H -3.18621600 1.77339900 0.00418400 H -0.89932000 2.66127400 -0.00256900 H 1.33943300 3.13253700 -0.88445800 H 2.84527300 2.80408100 -0.00527000 H 1.34265000 3.13393600 0.87900400 H 3.48501900 0.52125500 -0.00558800 Coumarin 120 (DMSO) C -2.17073800 -1.17571200 -0.00137100 C -2.43947600 0.23829500 -0.00299500 C -1.44296300 1.17448100 -0.00132000 C -0.07118300 0.73116800 0.00258800 C 1.05198200 1.58826200 0.00163800 C 2.34088700 1.09183800 0.00329900 C 1.47295300 -1.17951900 0.00448700 C -1.76479800 2.64141300 -0.00370200 C 0.18723000 -0.65531000 0.00442300 C 2.57371400 -0.30749600 0.00380600 N 3.85962900 -0.79838700 0.05426400 O -0.84075600 -1.56375500 0.00276100 O -3.00276500 -2.07684200 -0.00314600 H 4.00507300 -1.76355300 -0.20675700 H 4.60801500 -0.17936400 -0.22386600 H 1.61082800 -2.25534000 0.00524100 H 3.18644500 1.77236500 0.00440900 H 0.90106600 2.66173400 -0.00186000 H -1.33711700 3.13179800 -0.88480200 H -1.34075900 3.13392100 0.87795900 H -2.84384200 2.80407900 -0.00621200 H -3.48458900 0.52332600 -0.00598100 Coumarin 307 (MeOH) C -0.6279900 -0.1010900 0.0002000 C 0.1774900 1.0575100 0.0005900 C 1.5613200 1.0031600 0.0006400 C 2.2085200 -0.2483200 0.0007100 C 1.4209900 -1.4505700 0.0002300 C 0.0463800 -1.3490800 -0.0000600 C -2.5887000 1.3504300 0.0000400 C -2.0458100 0.0992500 0.0000000 C -2.9730400 -1.0956200 -0.0002500 C 2.1007200 -2.7944900 0.0005100 C 4.4661100 0.8113800 -0.0045400 C -1.7473100 2.5237800 0.0002600 C 5.9171500 0.3453500 0.0017700 N 3.5640400 -0.3333700 0.0027300 O -0.3834600 2.3105200 0.0005900 O -2.1316000 3.6852800 0.0001300 F -2.7764700 -1.8817900 1.0901300 F -2.7762700 -1.8814800 -1.0908200 F -4.2775200 -0.7469600 -0.0003300 H 6.5852200 1.2103200 -0.0034200 H 6.1354500 -0.2483700 0.8955800 H 6.1391900 -0.2613600 -0.8824100 H 4.2717200 1.4269700 -0.8929200 H 4.2682900 1.4386000 0.8746100 H 3.9841000 -1.2501100 -0.0093200 H 2.1186900 1.9304000 0.0004200 H -3.6559700 1.5193800 -0.0001000 H -0.5332000 -2.2642300 -0.0003500 H 2.7371400 -2.9262100 0.8847400 H 2.7362700 -2.9273500 -0.8842300 H 1.3626600 -3.5990400 0.0011600 Coumarin 307 (ClForm) C -0.62766100 -0.10052500 -0.00142100 C 0.17697200 1.05772600 -0.00384500 C 1.56176700 1.00154000 -0.00498400 C 2.20781000 -0.24915500 -0.00557500 C 1.42086600 -1.45002500 -0.00304300 C 0.04554200 -1.34792800 -0.00079700 C 2.09949100 -2.79473400 -0.00498500 C -2.58846900 1.35005400 0.00028100 C -2.04763500 0.09977200 0.00038700 C -2.97427000 -1.09532700 0.00251000 C 4.46612100 0.80983400 0.02017000 C 5.91796600 0.34630700 -0.00088000 C -1.74652800 2.52639700 -0.00149900 N 3.56600400 -0.33498600 -0.01560400 O -0.38087200 2.31064700 -0.00369100 O -2.13185700 3.68429800 -0.00129000 F -2.77493900 -1.88023900 1.09341700 F -2.77769100 -1.88207700 -1.08751600 F -4.27845300 -0.74728900 0.00386600 H -0.53483500 -2.26258000 0.00097300 H 2.73404900 -2.93124600 0.88026800 H 2.73614800 -2.92597400 -0.88926600 H 1.36084700 -3.59884000 -0.00712300 H -3.65552700 1.52079200 0.00158800 H 6.14376600 -0.28100000 0.86811900 H 6.13479800 -0.22559700 -0.90916300 H 6.58594800 1.21105000 0.02393500 H 4.26627300 1.45666400 -0.84391300 H 4.27344200 1.40617200 0.92272100 H 3.98450800 -1.25053000 0.03990500 H 2.11829800 1.92925000 -0.00480500 Coumarin 307 (DMSO) C -0.62799400 -0.10113600 0.00035500 C 0.17753600 1.05748200 0.00109300 C 1.56132500 1.00320400 0.00129100 C 2.20856300 -0.24831500 0.00144300 C 1.42099000 -1.45062600 0.00057600 C 0.04640900 -1.34915700 -0.00001300 C 4.46606500 0.81138400 -0.00783300 C -1.74729900 2.52364800 0.00042300 C -2.58867900 1.35047400 0.00001800 C -2.04570200 0.09924100 -0.00005300 C -2.97299500 -1.09560900 -0.00056800 C 5.91708900 0.34540400 0.00241800 C 2.10074600 -2.79451500 0.00112800 N 3.56397200 -0.33338100 0.00506200 O -0.38355400 2.31049700 0.00104100 O -2.13151700 3.68535800 0.00040300 F -2.77616200 -1.88136400 -1.09119000 F -4.27747800 -0.74688100 -0.00078900 F -2.77667100 -1.88188800 1.08977300 H -3.65595700 1.51936500 -0.00025300 H 6.13436400 -0.24367400 0.89951300 H -0.53314000 -2.26432800 -0.00055800 H 2.73737700 -2.92575700 0.88525000 H 2.73613700 -2.92768200 -0.88368100 H 1.36271000 -3.59907800 0.00212600 H 6.14010800 -0.26588000 -0.87837300 H 6.58510900 1.21038200 -0.00668900 H 4.27248100 1.42267000 -0.89944700 H 4.26734000 1.44274600 0.86801500 H 3.98396200 -1.25002700 -0.01571800 H 2.11874700 1.93041900 0.00100300 Coumarin 343 (MeOH) C 2.67210 1.19846 -0.10145 C 3.06380 -0.19710 -0.00609 C 2.08349 -1.17697 0.07803 C 0.71537 -0.87287 0.07372 C 0.33256 0.48710 -0.01956 C -0.98579 0.90543 -0.04283 C -2.00487 -0.09127 0.03025 C -2.74187 -2.51300 0.26412 C -3.74620 1.66974 -0.05081 C -2.70193 2.60307 0.54199 C 4.48704 -0.55608 0.00032 C -1.35045 2.36649 -0.13162 C -3.94892 -2.07238 -0.56368 C -4.41355 -0.70475 -0.08558 C -1.64545 -1.48329 0.15329 C -0.32005 -1.83906 0.15671 N -3.31543 0.26775 -0.01506 O 1.30067 1.45225 -0.10386 O 5.44102 0.20643 -0.07355 O 4.68010 -1.90253 0.10183 O 3.38338 2.18609 -0.18097 H -0.04757 -2.88819 0.23153 H -0.57058 2.97248 0.33533 H -1.40244 2.67895 -1.18382 H -3.02953 3.63772 0.40783 H -2.61586 2.41910 1.61935 H -4.68324 1.73604 0.51105 H -3.96810 1.94966 -1.09078 H -4.88208 -0.78359 0.90560 H -5.16537 -0.29570 -0.76856 H -3.67382 -2.02126 -1.62372 H -4.77561 -2.78200 -0.46858 H -3.04817 -2.62048 1.31417 H -2.36944 -3.48865 -0.06079 H 2.38644 -2.21556 0.15044 H 5.64027 -2.05178 0.09778 Coumarin 343 (ClForm) C -2.68435700 1.14538700 0.11061000 C -3.05365000 -0.25746000 0.00470600 C -2.06328000 -1.22074600 -0.07683800 C -0.69628700 -0.90201500 -0.06840700 C -0.33335100 0.46219500 0.02621900 C 0.98191700 0.89673800 0.04726900 C 2.01217200 -0.08488200 -0.02999500 C 1.67203200 -1.47983000 -0.15096200 C 2.78173500 -2.49555500 -0.26173400 C 3.73215500 1.69985400 0.04020400 C 2.67063200 2.61821100 -0.54649700 C -4.44921100 -0.72852200 -0.02199400 C 1.32664200 2.36262700 0.13526700 C 3.98458700 -2.03729600 0.56282400 C 4.43095700 -0.66456600 0.08047500 C 0.35023200 -1.85349500 -0.15256200 N 3.32159200 0.29287200 0.00879700 O -1.31089800 1.41425700 0.11368800 O -3.40473000 2.12180800 0.19994800 O -4.75961900 -1.91396300 -0.09756200 O -5.39013700 0.23641300 0.03939200 H 0.09160800 -2.90622500 -0.22721800 H 0.53487900 2.95762300 -0.32561000 H 1.38007500 2.67571700 1.18729100 H 2.98430900 3.65782500 -0.41589500 H 2.58022600 2.43202500 -1.62319200 H 4.66476300 1.78038300 -0.52814800 H 3.95735400 1.98667300 1.07817000 H 4.90135600 -0.74221500 -0.91055800 H 5.17962400 -0.24595500 0.76191400 H 3.70955800 -1.98648800 1.62294300 H 4.82030400 -2.73684300 0.46956500 H 3.08799800 -2.60327700 -1.31194900 H 2.42324600 -3.47531200 0.06703800 H -2.37025100 -2.25937700 -0.15269900 H -6.25066300 -0.21665000 0.01153300 Coumarin 343 (DMSO) C 2.67201400 1.19824800 -0.10144300 C 3.06381400 -0.19712500 -0.00628900 C 2.08328700 -1.17712400 0.07771400 C 0.71538800 -0.87297900 0.07353600 C 0.33249600 0.48705200 -0.01963600 C -0.98567300 0.90557600 -0.04268100 C -2.00492700 -0.09120100 0.03020600 C -1.64547400 -1.48333000 0.15338700 C -0.32017800 -1.83916000 0.15674100 C -2.74197700 -2.51288600 0.26454300 C -3.94901100 -2.07246100 -0.56338700 C -4.41352900 -0.70465300 -0.08577900 C -3.74603600 1.66981500 -0.05126100 C -2.70202200 2.60310300 0.54197900 C 4.48687000 -0.55609600 0.00031200 C -1.35028900 2.36665400 -0.13116400 N -3.31522400 0.26777200 -0.01537000 O 1.30091700 1.45218700 -0.10409900 O 3.38348600 2.18607700 -0.18058400 O 5.44105000 0.20643100 -0.07337100 O 4.67997700 -1.90250700 0.10160800 H -0.04772800 -2.88827800 0.23173500 H -0.57065000 2.97251800 0.33637900 H -1.40182000 2.67949200 -1.18327300 H -3.02958700 3.63775200 0.40779400 H -2.61634100 2.41901600 1.61934100 H -4.68326700 1.73602200 0.51023400 H -3.96752400 1.94960000 -1.09132700 H -4.88208900 -0.78299000 0.90538700 H -5.16512600 -0.29562500 -0.76897900 H -3.67395500 -2.02176700 -1.62344900 H -4.77572200 -2.78198800 -0.46796600 H -3.04823000 -2.61988700 1.31465100 H -2.36965700 -3.48868400 -0.06001300 H 2.38617500 -2.21572400 0.15008400 H 5.64012500 -2.05196000 0.09789300