21289748 -OEChem-04262411003D 54 53 0 0 0 0 0 0 0999 V2000 0.7893 1.9353 -1.5860 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.0656 0.3630 -2.9886 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9451 -1.2547 0.7359 O 0 5 0 0 0 0 0 0 0 0 0 0 4.9894 0.8118 0.5566 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0888 -0.0930 -0.6174 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2422 -1.0537 -1.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3960 0.7646 0.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7054 -2.1775 -0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5703 1.7885 0.6158 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1993 -0.9643 -0.4346 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2468 0.8230 -1.8529 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4838 -0.1883 -0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7310 -3.0732 -0.8188 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2251 -1.6803 1.2857 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6548 2.5308 1.9762 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4949 2.7588 -0.5797 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6676 -1.1224 0.1538 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0148 -2.3541 -1.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6728 -2.7667 2.2536 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8191 1.6320 3.1948 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6341 3.7696 -0.6355 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9935 -0.4495 0.5231 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1058 -0.4227 -1.2938 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9634 -1.5554 -1.9865 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4812 1.4096 0.8066 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3650 0.1688 1.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8414 -2.8237 0.1217 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5010 1.2183 0.5076 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3822 -1.5540 -1.3431 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0273 -1.6832 0.3755 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7482 0.4927 -0.9081 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3381 0.4179 0.8062 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2681 -3.4817 -1.7261 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9813 -3.9419 -0.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0227 -0.9422 1.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4147 -1.2233 1.8344 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5183 3.2049 1.9655 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7663 3.1596 2.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5753 3.3484 -0.5367 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5903 2.2135 -1.5187 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4170 -1.8164 0.9661 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8445 -1.7267 -0.7448 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5138 -1.9091 -0.3448 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8387 -1.5731 -1.9544 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7128 -3.0701 -1.6575 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8990 -3.5316 2.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5911 -3.2521 1.9108 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8788 -2.3345 3.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6394 0.9220 3.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0492 2.2405 4.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9047 1.0771 3.4208 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6021 4.3191 -1.5825 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5596 4.5080 0.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6069 3.2726 -0.5652 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 11 2 0 0 0 0 3 22 1 0 0 0 0 4 22 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 27 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 28 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 12 17 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 18 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 19 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 20 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 21 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 22 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 M CHG 2 1 -1 3 -1 M END > 21289748 > 1 > 1 24 11 25 9 19 18 12 7 3 23 22 5 21 20 14 8 16 2 6 10 13 15 4 17 > 8 1 -0.9 11 0.91 17 -0.11 2 -0.9 22 0.91 3 -0.9 4 -0.9 5 -0.11 > 13 > 10 1 1 acceptor 1 18 hydrophobe 1 19 hydrophobe 1 2 acceptor 1 20 hydrophobe 1 21 hydrophobe 1 3 acceptor 1 4 acceptor 3 1 2 11 anion 3 3 4 22 anion > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0144DB1400000001 > 64.2438 > 50.86 > 12156800 1 17978188809052501489 12160290 23 18196963026860762773 12633257 1 17202504323170297834 12788726 201 18263344958977294467 13004483 165 18339912835342653830 13134695 92 18048594021576208831 133893 2 16879656974880399828 13544653 18 18263359364366215646 14142880 1 18261945250620517582 14787075 74 17915722220478890989 17980427 23 16485860297139822947 17980427 26 16622672189370286121 20600515 1 17416415466053904207 23419403 2 17981575433251132253 23526113 38 17682382995301563171 3380486 77 18126012800009664343 59755656 520 18119517744179102638 81228 2 18269295528860154951 9981440 41 16843873158437767166 > 429.27 7.65 4.12 2.45 16.09 1.54 0.7 -4.33 2.45 -5.99 0.27 -1.88 0.72 -0.65 > 816.884 > 263 > 2 5 10 $$$$