71760650 -OEChem-04182400513D 63 68 0 1 0 0 0 0 0999 V2000 -7.6411 0.0573 2.5790 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5743 3.9676 -1.8562 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8817 -1.1609 -1.7045 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0845 2.4094 1.8180 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7827 -2.7425 -0.4642 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1258 0.3454 -1.5478 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5816 2.4648 -0.0797 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2699 0.9090 -0.7266 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9141 -0.9631 -1.2267 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5352 -2.0164 -0.1491 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8733 -2.0514 -1.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4588 -4.8815 0.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5205 -4.1650 -0.6498 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2062 -0.6025 -2.2148 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5641 0.3287 -0.6465 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7255 -5.2530 1.3801 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8751 -6.3233 0.7551 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8222 1.4863 -0.6577 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5692 1.6796 -1.1672 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8202 0.5902 -0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8035 1.9492 0.2998 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6170 2.6424 -2.3521 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4711 -0.0554 -1.3429 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9773 -0.1563 0.2616 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8823 2.5874 0.9242 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0627 0.4709 0.8858 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0143 1.8227 1.2109 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3866 0.6914 0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0778 1.7779 0.6543 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7947 -0.6094 0.4137 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9733 3.7974 2.1256 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1770 1.5638 1.4858 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8938 -0.8236 1.2452 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5849 0.2630 1.7814 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4015 -2.5513 -0.3547 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4836 -1.6488 0.8818 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8804 -1.7213 -2.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4754 -2.6118 -2.6255 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6082 -4.5785 1.2605 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5972 -4.3591 -1.2121 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3352 -4.5901 -1.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1956 -0.1086 -3.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7384 -1.4978 -2.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7302 -5.1788 2.4606 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6756 -5.0283 0.9112 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2556 -6.8147 -0.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3102 -6.9683 1.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1500 2.0870 -0.3325 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2931 3.4243 0.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5538 2.5287 -2.9082 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2169 2.4901 -3.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0494 -1.2125 0.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7819 3.6408 1.1542 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9504 -0.1132 1.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0236 1.8849 -0.8599 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6110 4.5629 -2.6241 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7703 2.7965 0.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2833 -1.4918 0.0495 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9120 4.0985 2.6023 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1736 3.9873 2.8497 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8675 4.4042 1.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7156 2.4093 1.9033 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2092 -1.8359 1.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 2 22 1 0 0 0 0 2 56 1 0 0 0 0 3 23 2 0 0 0 0 4 27 1 0 0 0 0 4 31 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 6 19 1 0 0 0 0 6 23 1 0 0 0 0 7 18 1 0 0 0 0 7 21 1 0 0 0 0 7 49 1 0 0 0 0 8 23 1 0 0 0 0 8 28 1 0 0 0 0 8 55 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 18 2 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 19 1 0 0 0 0 19 22 1 0 0 0 0 19 48 1 0 0 0 0 20 21 2 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 24 26 2 0 0 0 0 24 52 1 0 0 0 0 25 27 2 0 0 0 0 25 53 1 0 0 0 0 26 27 1 0 0 0 0 26 54 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 32 1 0 0 0 0 29 57 1 0 0 0 0 30 33 2 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 32 34 2 0 0 0 0 32 62 1 0 0 0 0 33 34 1 0 0 0 0 33 63 1 0 0 0 0 M END > 71760650 > 1 > 1 5 12 11 10 22 9 16 19 3 6 13 7 20 18 21 15 4 8 2 17 14 > 48 1 -0.19 10 0.21 11 0.21 12 -0.19 13 0.37 14 0.3 15 -0.16 16 -0.2 17 -0.2 18 -0.33 19 0.48 2 -0.68 21 -0.15 22 0.28 23 0.69 24 -0.15 25 -0.15 26 -0.15 27 0.08 28 0.12 29 -0.15 3 -0.57 30 -0.15 31 0.28 32 -0.15 33 -0.15 34 0.19 39 0.1 4 -0.36 44 0.1 45 0.1 46 0.1 47 0.1 49 0.27 5 -0.69 52 0.15 53 0.15 54 0.15 55 0.37 56 0.4 57 0.15 58 0.15 6 -0.66 62 0.15 63 0.15 7 0.03 8 -0.55 9 0.16 > 8.8 > 13 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 cation 1 7 cation 1 7 donor 1 8 donor 4 5 9 10 11 rings 5 7 15 18 20 21 rings 6 20 21 24 25 26 27 rings 6 28 29 30 32 33 34 rings 6 6 9 14 15 18 19 rings > 34 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 0446FB0A00000001 > 107.13 > 66.156 > 10190108 129 18336560313078727894 10693767 8 11458694045411861808 10906281 52 17986389113134320892 11070050 100 18272921743909747586 11115154 58 16402778066976366878 11399510 152 18265917795433861857 11445158 3 17386284431867370340 11763715 3 13913167808476102950 12047536 79 18197783202954830729 12422481 6 18340758261052880772 12788726 201 15889091100951216486 12977781 61 17826501180890012997 12988421 55 18196348494476911792 13140716 1 18338507642671524982 13540713 4 17825940430160164997 13782708 43 15213284348955640928 14020679 6 17915164939729235640 14444916 359 18409726271389681066 14565420 104 18343584057459964258 14765038 42 18200304571863844616 14910700 183 18336825394007027424 15347590 135 18057333988519947387 15420108 30 17988635311529781591 15475509 35 18116451249468589363 15475509 84 17839467687251667193 15775530 1 17975397041149415956 15950262 2 16342574144857596840 18393751 57 18337383967420968304 1979834 28 18335432270004472453 20739085 24 18261961837494889861 21033648 29 18269281342593648456 21796203 349 18119220915428234130 22889206 1 18269552745782567251 22956985 138 18044941165034584986 23523788 1 17676486129283408491 24180151 46 17988634165126389624 244849 19 17970055644211234709 24893989 43 15219272388728649411 3178227 256 18411419467540674794 32027 91 17973445400216607379 3380486 145 18261936527890626173 3411729 13 17989213637460483517 4046055 25 10737545208161107186 58260988 521 18113617859722590874 6376802 137 17468761784333810978 6691757 9 18050257531725622600 79837 15 18123181574463309558 > 654.9 14.14 6.68 2.21 20.35 12.22 -0.17 -10.17 14.81 -11.1 2.26 1.08 -0.96 1.95 > 1433.657 > 358.9 > 2 5 10 $$$$