56642954 -OEChem-04192416113D 47 50 0 0 0 0 0 0 0999 V2000 2.0228 -0.3352 0.4353 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7646 -1.7353 -0.3179 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3977 2.5410 -1.5075 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7170 -1.8036 1.3053 O 0 5 0 0 0 0 0 0 0 0 0 0 6.4524 -3.0567 0.0087 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9482 0.1612 0.4348 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5284 1.2891 1.0938 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8309 -1.9643 0.4542 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.6674 0.0592 0.8723 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1865 1.1957 1.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8314 -0.6549 0.2457 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2389 -0.1160 0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3310 -0.4628 0.9153 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7266 0.1647 0.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5123 2.2722 2.1413 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2608 0.7976 0.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5216 -1.3094 -0.6321 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8354 0.5918 -0.1996 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7562 1.4333 -0.2812 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1585 0.4423 -0.3529 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8483 -0.6756 -0.7802 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0192 1.6879 -0.6382 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5654 0.5179 -0.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8263 -1.5891 -1.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8757 -0.7205 0.1384 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9223 1.5258 -1.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2433 -0.9755 -1.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1964 -0.7981 -0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3920 1.3120 -1.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9711 0.2053 -0.7247 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1447 1.8399 1.6759 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2083 -1.4449 1.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4743 3.1972 1.5571 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4910 2.0058 2.4279 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0633 2.4751 3.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0803 1.7390 0.8009 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7969 -2.0735 -0.8711 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0858 2.0726 -0.4903 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2735 2.5867 -1.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3535 1.2370 0.0915 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0362 -2.5231 -1.5533 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3203 -1.4973 0.6563 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2512 -1.5821 -2.1264 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7947 -0.0557 -1.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7731 -1.5197 -0.4262 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9676 2.0759 -1.7202 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0402 0.0606 -0.8418 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 18 1 0 0 0 0 2 11 2 0 0 0 0 3 26 2 0 0 0 0 4 8 1 0 0 0 0 5 8 2 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 7 31 1 0 0 0 0 8 28 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 10 15 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 14 2 0 0 0 0 13 32 1 0 0 0 0 14 19 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 23 1 0 0 0 0 16 36 1 0 0 0 0 17 24 2 0 0 0 0 17 37 1 0 0 0 0 18 20 2 0 0 0 0 18 22 1 0 0 0 0 19 22 2 0 0 0 0 19 38 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 21 27 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 25 28 2 0 0 0 0 25 42 1 0 0 0 0 26 29 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 28 30 1 0 0 0 0 29 30 2 0 0 0 0 29 46 1 0 0 0 0 30 47 1 0 0 0 0 M CHG 2 4 -1 8 1 M END > 56642954 > 0.8 > 1 4 3 2 > 41 1 -0.15 10 -0.04 11 0.62 12 0.12 13 -0.15 14 0.08 15 0.14 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.57 20 0.01 21 -0.14 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.54 27 0.14 28 0.2 29 -0.14 3 -0.57 30 -0.15 31 0.4 32 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.52 40 0.15 41 0.15 42 0.15 46 0.15 47 0.15 5 -0.52 6 -0.16 7 -0.52 8 0.84 9 0.01 > 3 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 1 7 donor 5 1 14 18 19 22 rings 5 6 7 9 10 11 rings 6 12 16 17 21 23 24 rings 6 20 25 26 28 29 30 rings > 30 > 0 > 0 > 2 > 0 > 0 > 1 > 6 > 03604D8A00000001 > 109.2732 > 55.903 > 10 15 15554439704936443250 10066227 49 18335421240260048179 10299344 5 18411982468669420935 10554248 39 17822301205649111892 106641 1 13039182624074180431 10670039 82 18335696127811786349 10835480 77 17896045510754362396 11386260 185 17458348575994467452 11409948 41 18335128761514010167 11524674 6 15052015684870550309 11719270 70 17988927756127376662 12082328 90 18260829307170573111 12166972 35 18411139160020108721 12236239 1 18411421721696722601 13177829 20 10952048966226102477 13533116 47 18410295809527412080 13914758 101 18259985942316972545 14068700 675 18059860571197713153 14294032 229 18057900043561085689 15119646 104 18412547583001866998 15183329 4 18259702307161278221 15188451 53 18201718432068127136 15198563 99 16588296143048088781 15419008 91 15051729738315776987 1577012 14 18340781368182837152 16992610 120 11025803046634208482 18335252 114 17967247624394500373 18681886 176 18201434813385985649 20028762 73 18340207389360288294 20554085 129 14418129625658979657 21033648 29 15575560313767562436 21267235 1 17988643056663596707 21792961 116 18411416208198287827 22224240 67 12607403295360520541 22956985 138 17270901446243591926 23081809 10 18341624710707240608 23198884 109 18040435508312590709 23522609 53 17984454976943144953 23559900 14 18200871910899134145 23569917 315 18200882781588655998 23576562 1 17024032747665874975 249057 25 18342188747329923688 2747138 104 14620800422073696715 29717793 49 18410016537531177612 3004659 81 18412822517022739961 335352 9 18186525397934362846 3383291 50 16128657483642335607 3633792 109 18113617863305005545 3711267 37 12901549014021110919 4073 2 17604440733674936586 4098825 35 18187078417538215757 474113 269 17386274382620031714 504579 68 18338813294393860412 5085150 59 17703789232231934287 5219985 9 17775006808571897849 5283156 175 18343865506941014971 54076057 255 12324249364906142358 5470011 282 18261393399010412311 5758199 1 10447923979564154372 58902169 19 18261391195771174783 59682541 35 14620790518169177990 6081469 158 18260261950190504757 6441014 3 16547797608178422694 > 573.1 26.55 2.19 1.31 12.47 0.35 0.16 12.2 -7.98 -2.67 0.19 -0.25 -0.53 -3.65 > 1272.029 > 307.4 > 2 5 10 $$$$