51590225 -OEChem-04192400353D 59 62 0 0 0 0 0 0 0999 V2000 2.9859 1.8574 0.8417 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3454 -2.8293 -1.4742 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3934 -2.0033 1.4047 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9986 3.0614 0.2211 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4885 2.6184 -1.9795 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4615 -0.5665 -0.8314 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.9014 -1.6011 0.2960 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7498 -0.5420 -1.6149 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4389 -1.7158 0.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9241 -0.4731 -0.6443 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6502 -1.6137 1.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2565 -0.5656 -1.7286 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0389 -0.5209 -0.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0554 -1.5456 1.1928 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5003 0.6577 -0.3626 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8104 -1.6892 -0.8735 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7113 0.6248 0.3222 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3038 -2.0592 0.4935 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0317 -1.7087 -0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0224 1.9898 -0.2454 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5106 -0.5301 0.4415 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9590 2.6741 0.4927 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8089 -2.8726 -0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7298 -0.5208 1.1431 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1839 2.5631 -0.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0592 4.0657 0.9589 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0209 -2.8626 0.6229 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4789 -1.6923 1.2288 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2363 3.6609 -0.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9717 4.1389 1.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4327 0.2997 -0.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7260 0.3455 -2.2559 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7833 -1.4443 -2.2365 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4375 -2.6491 -0.4302 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5310 -1.6464 0.7496 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8394 -0.4826 -1.2449 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9004 0.4845 -0.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5685 -0.7148 1.6915 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6348 -2.4807 1.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3392 0.2901 -2.4025 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3393 -1.4504 -2.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2190 -0.5395 1.6013 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8931 -2.1902 2.0677 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1751 -3.0985 0.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5729 -1.4530 -0.3757 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5166 -3.8111 -0.5375 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0986 0.3834 1.6196 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6144 -3.6073 -0.9605 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4757 4.2030 1.8744 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0974 4.3398 1.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6800 4.7604 0.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6119 -3.7718 0.6904 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1744 -2.3458 0.9375 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4221 -1.6948 1.7676 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0317 4.5082 -0.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8429 2.9204 -0.7093 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1665 3.3026 1.7366 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3656 4.8638 1.6103 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9238 4.6052 0.7887 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 22 1 0 0 0 0 2 16 1 0 0 0 0 2 48 1 0 0 0 0 3 18 1 0 0 0 0 3 53 1 0 0 0 0 4 25 1 0 0 0 0 4 29 1 0 0 0 0 5 25 2 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 31 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 11 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 13 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 14 18 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 17 2 0 0 0 0 15 20 1 0 0 0 0 16 19 1 0 0 0 0 17 21 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 21 1 0 0 0 0 19 23 2 0 0 0 0 20 22 2 0 0 0 0 20 25 1 0 0 0 0 21 24 2 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 23 46 1 0 0 0 0 24 28 1 0 0 0 0 24 47 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 28 2 0 0 0 0 27 52 1 0 0 0 0 28 54 1 0 0 0 0 29 30 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 M CHG 1 6 1 M END > 51590225 > 1 > 1 18 19 22 26 8 23 25 21 14 20 24 12 5 9 10 15 4 17 3 7 11 2 6 16 13 > 33 1 -0.28 10 0.27 11 0.27 12 0.65 13 -0.14 14 0.27 16 0.08 17 0.14 18 0.28 2 -0.53 20 -0.09 22 -0.04 23 -0.15 24 -0.15 25 0.81 26 0.18 27 -0.15 28 -0.15 29 0.28 3 -0.68 31 0.45 4 -0.43 46 0.15 47 0.15 48 0.45 5 -0.57 52 0.15 53 0.4 54 0.15 6 -0.96 7 -0.81 8 0.5 9 0.5 > 8.2 > 12 1 1 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 5 acceptor 1 6 cation 1 6 donor 1 7 cation 5 1 15 17 20 22 rings 6 13 15 16 17 19 21 rings 6 19 21 23 24 27 28 rings 6 6 7 8 9 10 11 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0313345100000001 > 67.7272 > 61.021 > 10190108 129 18265906937076847016 10688039 33 18187081749841889733 1100329 8 18197212542643718497 11135609 12 18259979370758722160 12422481 6 18058185950922004561 12633257 1 18269563736340218209 12661589 4 15359401868639780891 13140716 1 17835503192504534432 13533116 47 18335987579390766835 13782708 43 17604999298815707515 13965767 371 17488743513775831124 14363568 33 18339917234127675564 14866123 147 17975690585126535699 15183329 4 13407059419947397807 15420108 30 17628069311232696086 15475509 84 18272092695010436625 22182313 1 17773593807175477542 23559900 14 16878796044586699119 3178227 256 18265331905854864072 3380486 145 18195501887634757645 469060 322 17387136364405421172 5104073 3 18123447416697781178 5283268 108 18410862065787915066 56638632 10 16769253938731264344 > 578.08 11.58 5.19 1.45 11.15 5.76 0.32 -12.53 -6.64 1.2 -1.07 0.59 -0.13 1.03 > 1245.644 > 321.5 > 2 5 10 $$$$