49851387 -OEChem-04192419423D 74 78 0 0 0 0 0 0 0999 V2000 4.7754 0.6283 -1.2468 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4232 1.7925 0.8275 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.9946 -1.6154 0.4220 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3408 -0.2846 0.8001 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2038 0.4867 0.4910 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4309 0.3620 0.4643 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.9097 -0.8679 -0.2780 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7159 -0.5906 0.4716 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9392 0.3792 -0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8812 -1.5700 1.3441 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2360 -1.8996 -1.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4754 0.7006 0.0941 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4175 -1.2406 1.6847 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7747 -1.5695 -0.7209 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6159 -0.2734 0.9643 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9741 -0.6011 -1.4378 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9162 -2.5403 0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4572 0.3138 -0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0418 1.0526 -0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8681 1.1456 0.6644 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0693 1.5171 -1.3987 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2780 1.7031 0.0976 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9232 2.0744 -1.9656 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2505 2.1677 -1.2175 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4415 -0.8356 -0.3887 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5605 0.3333 1.4048 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1637 0.4669 1.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7509 -0.9383 -1.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8890 0.2590 0.6533 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0751 1.0232 0.2703 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7392 1.1327 1.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6560 1.7258 0.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0306 -1.6943 -0.3436 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0322 -2.7434 -1.4267 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4681 1.3013 -0.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3680 -2.0311 2.2106 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2664 -2.5950 -1.9170 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0245 1.2112 -0.7633 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4398 1.4160 0.9267 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3798 -0.5678 2.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8902 -2.1564 1.9831 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2918 -1.1628 -1.6156 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2337 -2.4936 -0.4771 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6665 -0.4914 0.7364 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6117 0.4219 1.8127 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5082 -0.1414 -2.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0134 -0.8248 -1.7079 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4085 -3.4764 0.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9544 -2.7985 -0.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9984 -0.5146 1.7281 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1062 0.1704 1.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8389 0.7851 1.6900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9387 1.4811 -2.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9456 2.4420 -2.9876 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6254 -0.8127 -1.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3133 -1.7419 0.2186 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4731 -0.5243 2.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5657 1.2429 2.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1115 2.6335 -1.6876 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8627 -0.4951 1.6209 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2687 1.1685 2.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8412 -0.1060 -1.8818 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7472 -1.8625 -1.7546 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0482 1.1694 0.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7153 0.1866 1.3679 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9322 0.3854 -0.6085 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3731 2.0136 -0.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8459 1.7535 1.9016 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4183 0.1450 1.3574 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9405 2.7380 -0.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5678 1.0855 -0.7756 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9933 -3.2669 -1.4247 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9015 -2.2791 -2.4078 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2422 -3.4758 -1.2408 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 22 1 0 0 0 0 2 32 1 0 0 0 0 3 33 2 0 0 0 0 4 8 1 0 0 0 0 4 18 1 0 0 0 0 4 50 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 5 51 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 7 33 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 35 1 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 10 17 1 0 0 0 0 10 36 1 0 0 0 0 11 14 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 37 1 0 0 0 0 12 38 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 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 52 1 0 0 0 0 21 23 2 0 0 0 0 21 53 1 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 23 54 1 0 0 0 0 24 59 1 0 0 0 0 25 28 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 29 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 27 30 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 29 64 1 0 0 0 0 29 65 1 0 0 0 0 30 31 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 31 32 1 0 0 0 0 31 68 1 0 0 0 0 31 69 1 0 0 0 0 32 70 1 0 0 0 0 32 71 1 0 0 0 0 33 34 1 0 0 0 0 34 72 1 0 0 0 0 34 73 1 0 0 0 0 34 74 1 0 0 0 0 M END > 49851387 > 1.4 > 2 77 32 56 51 36 39 8 70 66 37 47 81 50 75 49 102 59 4 24 55 89 41 71 15 107 14 105 80 61 111 106 5 1 91 17 12 40 52 69 20 44 112 63 23 58 26 83 27 10 99 9 109 78 16 11 42 90 110 82 43 67 64 46 84 62 33 97 98 73 79 38 103 100 48 35 65 94 30 108 6 93 85 3 7 101 18 87 95 53 45 96 54 29 92 21 76 34 104 31 68 60 28 88 13 25 57 72 74 86 22 19 > 29 1 -0.57 18 0.69 19 0.12 2 -0.36 20 -0.15 21 -0.15 22 0.08 23 -0.15 24 -0.15 25 0.27 26 0.27 27 0.27 28 0.3 29 0.3 3 -0.57 32 0.28 33 0.57 34 0.06 4 -0.73 5 -0.55 50 0.37 51 0.37 52 0.15 53 0.15 54 0.15 59 0.15 6 -0.81 7 -0.66 8 0.3 > 13.4 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 6 cation 6 19 20 21 22 23 24 rings 6 6 7 25 26 28 29 rings 6 8 10 11 13 14 17 rings 6 8 9 10 12 13 15 rings 6 8 9 11 12 14 16 rings 6 9 10 11 15 16 17 rings > 34 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 02F8ABFB00000002 > 87.9376 > 73.483 > 10 15 15338836443585790424 10533779 47 15338846326711344364 106641 1 16630526228154594001 10952577 141 11386362648321149961 11061554 47 8286199422865965454 11211813 74 8358260350225328408 11408170 108 18341055134015024067 11409948 41 17385998426048594482 11411753 3 14564248201536756349 11463208 3 18130230346821649534 11478447 183 13334731328757930983 11534866 41 17704357645821313622 11607047 74 18194402418915638012 11828042 53 18127693718448402513 11966995 16 16153432749365425998 12013929 112 13695587741514777339 12013929 94 18202848747154065512 12089408 11 18412832391348167481 12498461 61 18060134358826158583 12539745 222 18130791119158093065 13008946 335 14189574139314299901 13383668 1 17313658253965949466 13974486 7 17273119436834482247 14428016 248 8862944975146189851 14918687 75 18343580771941604541 15065858 18 18273492356232809713 15198563 99 15357976703637177774 15247644 1 18413390921131758438 15347590 135 15410900634999232163 15392192 104 17632863027775285108 155225 1 8935003672996078659 15690457 1 18410575076115595864 15706992 2 11095882696415640825 15773216 30 13840530835956136192 16992610 120 13118000007832790857 1754911 235 13045944612364300915 1818759 1 18410858754674026579 19302320 297 14476953502609396192 19315958 150 13758361059046687453 20105231 36 18059299765186644910 20156587 128 13118269356982694169 2026 5 18262236608027423587 20501277 279 12535632666027162643 20505436 4 9871466483232199941 21102433 48 18272086111427081711 212700 22 18260551125506039683 21895431 317 18335698295789297186 232437 2 18342458145295661713 23524908 199 13045936877355217304 23576562 1 14274323452185216593 3092352 35 18343586223674024454 3178227 256 15195563503091977880 3711267 37 8646487457817594823 3986486 107 15936401240106983077 3991529 128 14764625348582274128 4353968 344 18334008373357976813 44389302 135 17847065480878913999 4516262 110 9078847268868304337 4760202 170 13551482479388418310 4760202 70 18261120690516289612 54039377 194 18260265253183917989 5719381 82 18272652364278249475 57303763 39 17774438403777583702 5758199 1 12463567361573755740 57828716 72 15719399477971088636 59682541 35 15554448496444594625 6081469 158 16805325487632677940 636783 210 16154286039213786780 6673363 416 12829205578285234911 9663363 56 16588023529190600044 9953998 17 14764341648681018181 9962374 69 18411980290683541637 > 662.17 50.57 2.39 1.49 83.53 0.63 -0.22 41.95 1.35 1.17 -0.75 -0.56 -0.03 -2.92 > 1401.47 > 362.9 > 2 5 10 $$$$