15051731 -OEChem-04262417223D 49 52 0 1 0 0 0 0 0999 V2000 1.2865 -1.0866 -1.3963 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1463 -2.3535 0.3621 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7339 0.7794 0.0060 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7424 -3.9386 0.6876 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 1.7743 2.4141 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5798 1.5652 1.1354 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2598 4.4388 -0.7502 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5318 -2.0600 0.0146 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1129 -0.4575 -1.8489 N 0 0 1 0 0 0 0 0 0 0 0 0 4.3727 1.8485 -1.1370 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1853 -2.5503 -0.1081 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1005 -2.4867 -1.2810 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0065 -1.6001 -0.0743 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8489 -1.4500 -2.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8421 -0.3789 0.8871 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0810 0.6764 0.2869 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4200 0.5995 -1.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5035 -2.7348 0.7348 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1933 0.2834 1.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6291 1.6920 1.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3046 1.5382 -1.6261 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3005 -1.8000 1.6033 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3578 -3.4820 -0.4672 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5012 2.6260 0.5234 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8380 2.5494 -0.8268 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9506 1.4109 0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7534 3.5218 -1.4025 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2275 1.0752 3.2988 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0617 -3.4593 0.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5624 -3.3892 -1.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7911 -0.9972 -2.6702 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4135 -1.9458 -3.2165 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4233 -0.7571 1.8265 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8829 -0.4369 1.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0688 1.1096 1.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5698 1.4787 -2.6795 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0165 -1.9542 2.6475 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3653 -2.0151 1.4782 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1261 -0.7539 1.3358 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3875 -3.8153 -0.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2614 -3.2622 -1.5349 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7169 -4.3227 -0.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9179 3.4052 1.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9863 3.4087 -2.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2317 1.5094 3.2626 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8394 1.1824 4.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2750 0.0105 3.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2545 2.3370 -1.2505 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8154 1.6968 -1.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 13 1 0 0 0 0 2 13 1 0 0 0 0 2 23 1 0 0 0 0 3 19 1 0 0 0 0 3 26 1 0 0 0 0 4 18 2 0 0 0 0 5 20 1 0 0 0 0 5 28 1 0 0 0 0 6 26 2 0 0 0 0 7 27 2 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 18 1 0 0 0 0 9 14 1 0 0 0 0 9 17 1 0 0 0 0 10 26 1 0 0 0 0 10 48 1 0 0 0 0 10 49 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 29 1 0 0 0 0 12 14 1 0 0 0 0 12 30 1 0 0 0 0 13 15 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 15 33 1 0 0 0 0 16 17 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 20 24 2 0 0 0 0 21 25 2 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 24 25 1 0 0 0 0 24 43 1 0 0 0 0 25 27 1 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 M END > 15051731 > 0.8 > 1 45 61 48 9 15 55 5 18 23 70 19 24 37 57 52 68 29 25 42 8 31 26 69 54 14 62 58 13 47 56 6 39 16 49 40 2 36 34 65 11 20 67 43 60 46 66 32 33 12 21 64 35 51 53 71 27 3 22 63 7 38 59 44 4 28 50 17 30 41 10 > 35 1 -0.26 10 -0.8 11 -0.05 12 -0.05 13 0.65 14 0.46 15 0.14 16 -0.14 17 0.1 18 0.57 19 0.28 2 -0.56 20 0.08 21 -0.15 22 0.06 23 0.28 24 -0.15 25 0.09 26 0.78 27 0.42 28 0.28 29 0.1 3 -0.43 30 0.1 36 0.15 4 -0.57 43 0.15 44 0.06 48 0.37 49 0.37 5 -0.36 6 -0.57 7 -0.57 8 -0.36 9 -0.49 > 7.8 > 9 1 10 donor 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 6 1 9 13 15 16 17 rings 6 16 17 20 21 24 25 rings 7 1 8 9 11 12 13 14 rings > 28 > 0 > 4 > 0 > 0 > 0 > 1 > 2 > 00E5ABD300000001 > 117.6362 > 46.711 > 10764073 3 15190002177367672204 11578080 2 17538607268281853960 11582403 64 16373509780440694829 12788726 201 18193246750452147749 13132413 78 17982182410956405163 13140716 1 18120080947419906925 13149001 5 18053674568545212422 13965767 371 17838661882857384827 14713325 29 18261940938642287136 14787075 74 18200574927101310165 14955137 171 17685794805325529226 15439362 3 18050841127476299628 16945 1 18267567160762895790 1813 80 17907867549758903092 20600515 1 17764327423438929660 21330990 113 18268999858815824474 229495 10 18272083898774768187 23419403 2 17558023625451428831 23558518 356 18121471631860159527 238 59 17691692190686171689 350125 39 18411149034845689134 394222 165 17695042428391103217 469060 322 18191032411459470904 9981440 41 17553431004527732506 > 520.2 5.3 5.1 2.26 2.8 2.12 0.94 -4.84 -1.29 -2.47 0.87 1.29 0.01 1.23 > 1127.7 > 282.4 > 2 5 10 $$$$