46360658 -OEChem-04232412393D 65 68 0 0 0 0 0 0 0999 V2000 3.8846 0.0478 -1.7058 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2343 -1.4619 0.9629 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0092 -1.6645 -0.2608 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4607 0.5020 -1.0974 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2052 1.4647 0.1314 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9106 0.4775 0.3676 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0505 2.9452 0.2269 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9632 -0.1959 0.0066 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6627 1.1674 -0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8767 1.8421 -1.1301 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 0.1315 0.6936 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5833 2.4624 -0.6056 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4896 0.7512 1.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8810 0.4975 -0.5646 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5862 1.6754 0.2246 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3952 0.5537 0.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2068 -0.0671 0.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7690 0.7474 0.4021 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3912 3.0941 0.3187 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2845 2.0387 0.4077 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1247 -0.0019 1.2557 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5667 -0.6693 -0.9982 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6634 -0.3954 0.4932 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4025 -0.5385 1.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8444 -1.2060 -1.1557 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7624 -1.1405 -0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0329 -1.1223 -0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2602 -0.7545 -0.6085 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8495 -2.4133 0.4381 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0662 -1.0509 0.4756 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3043 -1.6779 -0.6646 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8936 -3.3366 0.3821 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1210 -2.9690 -0.1692 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3608 -1.2129 -0.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9555 1.4798 -0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9616 1.9403 0.7122 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4875 2.6156 -1.6115 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6214 1.1136 -1.9115 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3309 -0.3236 1.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5480 -0.6857 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8097 3.3122 0.0504 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0194 2.8464 -1.4652 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1264 -0.0495 1.6337 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7067 1.4534 2.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7324 0.8916 1.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9752 -0.4474 0.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7413 4.1211 0.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3395 2.2637 0.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8546 0.4591 2.2024 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9114 -0.7570 -1.8534 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0770 -0.4916 1.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1206 -1.6739 -2.0968 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1887 0.7025 -0.4113 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9353 -2.7755 0.8848 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1522 -1.5365 1.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8977 0.0247 0.6125 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2631 -1.3990 -1.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7528 -4.3419 0.7687 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9339 -3.6878 -0.2127 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1968 -0.7620 0.2502 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2855 -0.7440 -1.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5796 -2.2727 -0.4596 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9551 1.2034 0.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2788 1.5964 0.6674 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0217 2.4362 -0.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 23 2 0 0 0 0 3 26 1 0 0 0 0 3 30 1 0 0 0 0 4 28 1 0 0 0 0 4 35 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 15 1 0 0 0 0 6 14 1 0 0 0 0 6 17 1 0 0 0 0 6 45 1 0 0 0 0 7 15 2 0 0 0 0 7 19 1 0 0 0 0 8 23 1 0 0 0 0 8 27 1 0 0 0 0 8 53 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 36 1 0 0 0 0 10 12 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 13 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 15 16 1 0 0 0 0 16 18 2 0 0 0 0 16 46 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 20 1 0 0 0 0 18 23 1 0 0 0 0 19 20 2 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 21 24 1 0 0 0 0 21 49 1 0 0 0 0 22 25 2 0 0 0 0 22 50 1 0 0 0 0 24 26 2 0 0 0 0 24 51 1 0 0 0 0 25 26 1 0 0 0 0 25 52 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 28 31 2 0 0 0 0 29 32 1 0 0 0 0 29 54 1 0 0 0 0 30 34 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 31 33 1 0 0 0 0 31 57 1 0 0 0 0 32 33 2 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 35 65 1 0 0 0 0 M END > 46360658 > 1.2 > 6 33 4 47 28 31 11 52 10 39 13 32 46 22 30 35 37 42 2 14 44 41 38 3 29 27 16 54 34 49 18 50 7 20 5 26 15 36 56 9 19 12 23 43 45 17 8 40 51 25 1 57 21 55 53 24 48 > 45 1 -0.57 12 0.37 13 0.37 14 0.57 15 0.41 16 -0.15 17 0.12 18 0.09 19 0.16 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.54 24 -0.15 25 -0.15 26 0.08 27 0.12 28 0.08 29 -0.15 3 -0.36 30 0.28 31 -0.15 32 -0.15 33 -0.15 35 0.28 4 -0.36 45 0.37 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.15 52 0.15 53 0.37 54 0.15 57 0.15 58 0.15 59 0.15 6 -0.55 7 -0.62 8 -0.55 9 0.06 > 11.2 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 1 8 donor 3 5 7 15 cation 6 17 21 22 24 25 26 rings 6 27 28 29 31 32 33 rings 6 5 9 10 11 12 13 rings 6 7 15 16 18 19 20 rings > 35 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 02C3685200000006 > 134.3744 > 55.823 > 10 15 11167947957181084877 10100884 174 18409730694557786298 10369192 42 7853582297168172441 10677351 14 18260835899713757732 11061554 47 8358257038494553406 11135609 99 18340205292555677599 11146346 171 18131355173624289190 11409948 41 16371276741919754826 11410812 94 17168419372868174829 11607047 141 10087377595444098652 11607047 74 18192153909827422372 11828042 206 17822006523443147668 11828042 58 17967253084495308213 11828042 75 17968670439913506347 12013929 94 18342177757478524178 12498461 61 18412266121532193481 12539745 222 18060140907628035648 12741549 16 16988843874177504601 12838863 1 18340486768255613807 13974486 7 18198337554210243223 14202775 3 18200879475175585190 14279260 333 18413106144606000453 15065858 18 18413101771517091912 15183329 4 16732988613831572280 15247644 1 17846498140704363334 15347590 135 15123519098439868027 15461852 350 18260547801137840796 15510794 2 18131069303972738376 15510800 12 18201729456996209135 15706992 2 8862942801186018935 16126227 98 9583524213828445361 16992752 21 18335698321827476641 18603816 31 17203038691155444983 19302320 297 11743836976297041482 19841028 212 18261953058586543449 2026 5 18412827958346065870 21057603 285 17201667617525785163 21102433 48 18186795848121091170 21130935 74 18200033911967732426 212700 22 18343019982262619454 21360443 89 18408318879420918314 21792961 116 17894916244167516867 21792965 68 11746933153542367989 22002106 203 18130500959525141159 23528940 14 18409444757864240666 23576562 1 15286218322442953055 23729398 52 9726263916837774052 2851757 41 18341057384150957143 3004659 81 18040990804787472929 3383291 50 18412829109465859883 3711267 37 9007059105685177847 3986486 107 13479131306591176742 3991529 128 10952050078121952750 4339292 15 18413105065308582422 4353968 344 18114460080828052693 44802255 64 13190342379287273857 4760202 170 14924238161974208526 4760202 70 18041007259129067708 5028188 123 18336266752513049824 54039377 194 18408885161346055215 5718773 13 18411703214122412189 5719381 82 18411983576301958979 5758199 1 11384116340631510404 57676310 115 17896312516899129629 5937810 71 12829752000714222479 59521270 166 18113897114222055453 6126387 218 17346883326261334761 636775 8 18410012143584675707 9689198 14 7997977873177287473 9980921 7 11167945724241307323 > 676.88 42.91 3.03 1.06 54.46 0.03 -0.09 -37.46 -3.47 -7.46 0.04 1.01 -0.01 0.29 > 1450.346 > 371.3 > 2 5 10 $$$$