66525754 -OEChem-04262418033D 67 71 0 0 0 0 0 0 0999 V2000 7.3850 -2.0000 0.0105 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.8732 1.8097 0.5131 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4544 2.0174 -1.8682 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1732 1.1703 -0.5481 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3181 0.6825 0.1749 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7962 0.5452 -0.0610 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4649 -0.7056 0.8402 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7803 1.9447 0.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7227 1.9082 0.5583 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7028 0.4188 0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4418 -0.1026 0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8594 -0.3725 -0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0216 -1.4619 -0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0422 -0.0642 -0.0923 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4052 1.9801 -0.6561 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6140 1.4122 0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1610 -0.8354 -0.2734 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9834 1.1513 0.4438 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5305 -1.0959 -0.3186 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4348 1.8033 1.7532 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7994 1.9466 -0.6758 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5114 1.8414 0.5192 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2022 -2.2218 -0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4234 -1.5459 -0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8291 1.7698 1.7337 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2899 0.5937 -0.1516 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4691 -0.1565 -0.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6947 -2.3279 -0.1731 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4968 0.6514 1.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7091 -1.2301 0.4171 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8095 0.4166 0.3495 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1624 -2.2633 -0.4172 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2262 -2.3751 1.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4187 -0.6018 -0.6063 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4527 -2.8917 0.6061 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6453 -1.1185 -1.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6521 2.1233 -3.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4744 -2.8158 -0.8625 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1182 2.2053 1.5901 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1166 2.7488 -0.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6958 -0.0731 -0.0917 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7976 2.0609 -1.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3012 2.4018 0.8079 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4605 -1.6154 -0.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6745 1.9404 0.7307 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8205 -2.0825 -0.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9166 1.7462 2.7068 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1625 -3.3070 -0.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3706 1.6954 2.6728 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3370 1.6788 -0.1769 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4225 0.3643 -0.2211 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0569 -2.4922 0.8466 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5505 -3.3008 -0.6553 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4698 -1.8019 -0.7410 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6938 0.8200 2.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8677 -0.2386 0.9373 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0118 -1.2207 1.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6835 -2.8741 1.8222 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0841 0.2872 -1.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8461 -3.7832 1.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1908 -0.6197 -1.8204 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3362 2.1683 -3.8966 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0254 1.2363 -3.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0710 3.0518 -3.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5071 -3.9037 -0.7397 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6512 -2.6080 -1.9233 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2865 -2.3721 -0.2781 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 22 1 0 0 0 0 2 29 1 0 0 0 0 3 21 1 0 0 0 0 3 37 1 0 0 0 0 4 31 2 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 41 1 0 0 0 0 6 12 2 0 0 0 0 6 14 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 7 57 1 0 0 0 0 8 9 1 0 0 0 0 8 39 1 0 0 0 0 8 40 1 0 0 0 0 9 15 2 0 0 0 0 9 20 1 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 11 12 1 0 0 0 0 11 18 2 0 0 0 0 11 19 1 0 0 0 0 13 14 2 0 0 0 0 13 23 1 0 0 0 0 14 26 1 0 0 0 0 15 21 1 0 0 0 0 15 42 1 0 0 0 0 16 18 1 0 0 0 0 16 43 1 0 0 0 0 17 19 2 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 20 25 2 0 0 0 0 20 47 1 0 0 0 0 21 22 2 0 0 0 0 22 25 1 0 0 0 0 23 24 2 0 0 0 0 23 48 1 0 0 0 0 24 27 1 0 0 0 0 24 28 1 0 0 0 0 25 49 1 0 0 0 0 26 27 2 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 29 31 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 30 33 2 0 0 0 0 30 34 1 0 0 0 0 32 35 2 0 0 0 0 32 36 1 0 0 0 0 32 38 1 0 0 0 0 33 35 1 0 0 0 0 33 58 1 0 0 0 0 34 36 2 0 0 0 0 34 59 1 0 0 0 0 35 60 1 0 0 0 0 36 61 1 0 0 0 0 37 62 1 0 0 0 0 37 63 1 0 0 0 0 37 64 1 0 0 0 0 38 65 1 0 0 0 0 38 66 1 0 0 0 0 38 67 1 0 0 0 0 M END > 66525754 > 1 > 2 16 61 53 96 79 63 99 45 98 26 92 35 11 29 65 103 88 32 81 64 59 87 93 24 39 62 102 91 83 94 75 82 86 20 31 41 25 73 67 97 111 23 68 27 30 5 110 78 13 48 85 47 52 108 106 95 21 100 104 6 101 9 69 46 7 37 76 70 84 55 66 18 14 36 56 34 3 4 72 109 28 90 44 80 57 58 77 105 107 38 22 43 51 60 49 15 33 74 17 10 89 40 12 71 19 8 54 1 50 42 > 54 1 -0.08 10 0.1 11 0.05 12 0.33 13 0.04 14 0.23 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 0.08 22 0.08 23 -0.15 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 0.14 29 0.34 3 -0.36 30 0.12 31 0.57 32 -0.14 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 0.28 38 0.14 4 -0.57 41 0.4 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.87 50 0.15 51 0.15 57 0.37 58 0.15 59 0.15 6 -0.57 60 0.15 61 0.15 7 -0.55 8 0.51 9 -0.14 > 10 > 12 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 6 acceptor 1 7 donor 5 1 6 12 13 14 rings 6 10 11 16 17 18 19 rings 6 13 14 23 24 26 27 rings 6 30 32 33 34 35 36 rings 6 9 15 20 21 22 25 rings > 38 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 03F71A3A00000002 > 132.8466 > 60.984 > 10162869 55 18113623387582520364 10533779 47 14404918976398183860 10674148 151 11096164136905934871 11061554 47 9799700290150932467 11410812 94 17095235883788154997 11411753 29 18343293769343238241 11463208 3 18342177769177152494 11607047 74 18191308393348070444 12013929 94 18413672404660577602 12498461 61 17561079238013591287 12522641 33 13551481333576324448 12539745 222 18273216379468684433 12559415 43 9583526383077989867 13008946 119 11600008752371933229 131240 88 11240000070598065767 13165054 146 12612755710176283689 14202775 3 18343025446209962990 14918687 75 18202282523892252134 15065858 18 18412256233726849792 15198563 99 16515675625412501749 15247644 1 18342176673939601079 15343295 29 8502382109025783474 15347590 135 15410907254076565835 15461852 350 17530686481320744748 15890870 6 18334857229803347291 20105231 36 18413389830562544610 20156587 128 15792001247737356273 2026 5 18411418406958318931 21026386 10 17897456215409553707 21057603 130 18410015425340870025 21102433 48 18337107870650927074 21360443 89 18343300361947932922 21792965 78 18199462342611801207 21792965 96 17530677690693906621 232437 2 18341896285899995120 23528940 14 18343864402876457298 23569917 315 17986962843898968606 23576562 1 15648187472873151895 24893992 56 18343299276924835920 2851757 41 18336550517055515331 3092352 35 18413110538553177846 335507 130 17060335194326386540 3986486 107 16732697256514733127 4173938 188 18413669115333009314 4339292 15 18187363229430039545 4760202 170 14057014849339211966 5028188 123 18260266318278304501 54039377 194 18341892991496841149 57591035 28 14201388405631360799 6691757 9 14764054641818501141 > 753.32 56.17 3.14 1.33 4.37 0.85 0.64 60.87 5.37 -5.19 0.12 -2.78 -0.91 0.56 > 1634.81 > 412.4 > 2 5 10 $$$$