60190373 -OEChem-04192404233D 70 75 0 1 0 0 0 0 0999 V2000 8.1105 2.8552 -2.5690 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2936 -3.3098 2.3284 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0051 2.2458 1.4385 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0110 -5.5175 -1.5845 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9213 2.6592 -0.3191 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7486 1.2933 -0.0723 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1576 0.0881 1.4890 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8537 -3.2174 0.3271 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3776 0.4912 0.7832 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2234 0.2398 0.9568 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2904 1.2003 -0.2596 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6124 0.8153 1.3154 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8558 0.5732 1.9984 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1586 -1.2680 0.5701 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0297 -1.9331 0.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3096 -1.3877 1.3058 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1030 -2.1606 0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2670 2.5700 -0.4389 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4352 -3.3856 -0.1345 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 -2.0576 2.6213 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1791 1.0408 1.2408 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4469 -2.0874 -0.4176 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7722 2.5939 -0.4076 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0470 -4.5275 -0.6664 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0697 -3.2228 -0.9508 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3786 -4.4241 -1.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4376 3.2127 0.6508 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5013 1.9970 -1.4362 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3316 1.0954 -0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8319 3.2350 0.6803 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8956 2.0192 -1.4066 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5608 2.6383 -0.3484 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4848 0.3987 -0.4343 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1173 2.3867 -0.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2489 -6.7186 -1.6831 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4238 0.9933 -1.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0563 2.9814 -1.3978 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2095 2.2847 -1.7588 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5370 3.3089 0.7922 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2560 2.1424 -0.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0141 0.7807 -1.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3753 0.0986 1.6335 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5915 1.6219 2.0604 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8880 1.6480 2.2038 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6581 0.0670 2.9511 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0759 -1.5797 0.5468 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9563 2.8315 -1.4599 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8658 3.3675 0.2009 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5613 -3.9392 0.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4468 -1.4576 3.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8428 -2.2108 3.2828 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0161 -1.1670 -0.3386 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4553 -5.4318 -0.7359 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1070 -3.1564 -1.2703 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5983 -0.4609 1.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5404 -3.7164 3.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8808 3.6789 1.4595 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9943 1.5112 -2.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2842 3.7318 1.5318 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4581 1.5523 -2.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6637 -0.6082 -0.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2304 2.9667 -0.3317 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9049 -7.4826 -2.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9405 -7.0828 -0.6972 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4020 -6.6041 -2.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3216 0.4511 -1.5586 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8878 3.9846 -1.7784 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6202 3.2311 0.6526 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2940 4.3766 0.8193 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2993 2.8049 1.7352 H 0 0 0 0 0 0 0 0 0 0 0 0 1 38 1 0 0 0 0 2 20 1 0 0 0 0 2 56 1 0 0 0 0 3 21 2 0 0 0 0 4 26 1 0 0 0 0 4 35 1 0 0 0 0 5 32 1 0 0 0 0 5 39 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 18 1 0 0 0 0 7 13 1 0 0 0 0 7 16 1 0 0 0 0 7 21 1 0 0 0 0 8 15 1 0 0 0 0 8 19 1 0 0 0 0 8 49 1 0 0 0 0 9 21 1 0 0 0 0 9 29 1 0 0 0 0 9 55 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 16 20 1 0 0 0 0 16 46 1 0 0 0 0 17 19 2 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 24 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 22 25 2 0 0 0 0 22 52 1 0 0 0 0 23 27 2 0 0 0 0 23 28 1 0 0 0 0 24 26 2 0 0 0 0 24 53 1 0 0 0 0 25 26 1 0 0 0 0 25 54 1 0 0 0 0 27 30 1 0 0 0 0 27 57 1 0 0 0 0 28 31 2 0 0 0 0 28 58 1 0 0 0 0 29 33 2 0 0 0 0 29 34 1 0 0 0 0 30 32 2 0 0 0 0 30 59 1 0 0 0 0 31 32 1 0 0 0 0 31 60 1 0 0 0 0 33 36 1 0 0 0 0 33 61 1 0 0 0 0 34 37 2 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 36 38 2 0 0 0 0 36 66 1 0 0 0 0 37 38 1 0 0 0 0 37 67 1 0 0 0 0 39 68 1 0 0 0 0 39 69 1 0 0 0 0 39 70 1 0 0 0 0 M END > 60190373 > 1 > 1 21 47 62 30 18 86 43 66 64 67 37 13 60 15 85 56 71 14 83 54 78 57 51 74 10 42 80 7 44 20 70 81 19 55 34 35 48 31 65 23 59 75 87 5 76 8 52 26 49 36 69 45 82 50 73 11 28 27 77 84 58 61 17 41 9 4 63 3 32 39 22 46 29 72 68 79 53 24 40 33 12 6 25 38 16 2 > 52 1 -0.19 10 0.16 11 0.21 12 0.21 13 0.3 14 -0.16 15 -0.33 16 0.48 18 0.41 19 -0.15 2 -0.68 20 0.28 21 0.69 22 -0.15 23 -0.14 24 -0.15 25 -0.15 26 0.08 27 -0.15 28 -0.15 29 0.12 3 -0.57 30 -0.15 31 -0.15 32 0.08 33 -0.15 34 -0.15 35 0.28 36 -0.15 37 -0.15 38 0.19 39 0.28 4 -0.36 49 0.27 5 -0.36 52 0.15 53 0.15 54 0.15 55 0.37 56 0.4 57 0.15 58 0.15 59 0.15 6 -0.69 60 0.15 61 0.15 62 0.15 66 0.15 67 0.15 7 -0.66 8 0.03 9 -0.55 > 9.2 > 15 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 8 cation 1 8 donor 1 9 donor 4 6 10 11 12 rings 5 8 14 15 17 19 rings 6 17 19 22 24 25 26 rings 6 23 27 28 30 31 32 rings 6 29 33 34 36 37 38 rings 6 7 10 13 14 15 16 rings > 39 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 03966EA500000001 > 134.7521 > 76.308 > 10190206 1 18263637536328063620 10794284 68 18117009973231902067 10952577 141 18187380847634958372 10985338 15 18337681810396322607 11410812 94 18266182919713312244 11445158 3 17829026733339818942 11621639 254 17683261509524403964 11991303 11 18409447003113388151 13150687 139 18337402534817270620 13540713 4 17701247264991843928 13540713 5 18116130291010326218 13690498 29 18126007310914774726 13757389 114 18339928220384818405 13911987 19 18341333297566883121 14114211 68 18201156534371299681 14114211 80 18341901740519504233 14294032 229 18338804510842517067 14556957 393 17900833957033813628 14790565 3 18269542880585443201 15198563 99 18051691337183755719 15392192 104 18338802213953593737 15444296 8 17912087453785273967 15705408 1 17118585988230000063 17980427 26 17023731317806870890 18365409 1 18339642343182570293 19319366 153 17771317822616933303 20505436 4 18186519890936762400 21033650 10 18117834623963863186 21057603 199 18058449807553308638 21365058 27 18341897355800733917 21583282 1 17968105166455473726 21772528 278 18341609300844455645 24771750 20 18198908011343933319 3103668 31 18196929088430753095 3178227 256 18051682257870857147 3388396 114 17252604872329745476 44426701 291 14979097245963015077 563151 40 18409165528210718915 6058803 2 18117250693206607802 6703917 75 18343311344886833401 6898599 12 18339082700185239404 9658208 31 18200860859721285376 > 751.93 18.91 7.88 1.97 5.45 14.35 -0.34 -31.85 8.97 -9.9 4.11 2.47 0.43 -5.58 > 1653.251 > 409.4 > 2 5 10 $$$$