102004659 -OEChem-12232223143D 59 61 0 0 0 0 0 0 0999 V2000 6.1998 2.1181 -0.2106 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7476 -2.6199 0.2455 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8434 1.3086 -0.9528 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9764 -2.8341 0.0577 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7422 1.3287 -0.8265 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6252 -0.0537 -0.1984 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4736 -2.7135 0.5168 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 0.8612 0.4513 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 0.2239 0.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2392 -0.1112 -0.6938 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9077 -0.7487 -0.4519 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5006 -0.6112 -0.3638 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7375 -0.0026 -0.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9741 1.1286 1.8285 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2999 -0.0107 -0.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9994 -0.5805 -0.2423 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4291 -1.9546 0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8415 -2.0929 -0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 0.1501 -0.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2373 0.0585 -0.3514 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9255 -1.9255 0.1185 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6041 -2.6962 0.1435 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3812 1.4983 -0.7346 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4062 -0.6588 -0.0963 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0991 -2.6382 0.3725 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3377 -2.0045 0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0195 2.4389 0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5307 3.6904 0.2937 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1903 4.5772 1.4575 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2708 4.3088 -1.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1390 0.5656 0.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3264 0.9160 1.1907 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0603 -0.6822 1.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8428 -0.7989 -1.2985 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1481 0.7921 -1.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3355 1.7967 2.4176 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1208 0.2012 2.3918 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9426 1.6330 1.7341 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3774 -1.0235 0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3060 0.4241 -0.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9741 -0.0716 -1.4256 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5486 -3.7437 0.4302 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8256 1.6785 -1.6603 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4132 1.7333 -1.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0806 2.5175 -0.3119 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0421 -3.6870 0.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9693 1.7233 -1.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1942 2.0605 1.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7347 -3.7397 0.3172 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2328 -3.6258 0.7526 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1323 4.8569 1.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7956 5.4889 1.4342 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3762 4.0763 2.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6809 5.3248 -1.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1929 4.3730 -1.2357 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7272 3.7745 -1.8904 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8214 1.3647 0.6758 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3499 0.9943 1.6025 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7004 -0.1721 1.5593 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 45 1 0 0 0 0 2 17 1 0 0 0 0 2 21 1 0 0 0 0 3 13 1 0 0 0 0 3 47 1 0 0 0 0 4 18 1 0 0 0 0 4 49 1 0 0 0 0 5 19 2 0 0 0 0 6 24 1 0 0 0 0 6 31 1 0 0 0 0 7 26 1 0 0 0 0 7 50 1 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 13 2 0 0 0 0 11 18 1 0 0 0 0 12 13 1 0 0 0 0 12 17 2 0 0 0 0 12 19 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 16 21 2 0 0 0 0 17 22 1 0 0 0 0 18 22 2 0 0 0 0 20 23 1 0 0 0 0 20 24 2 0 0 0 0 21 25 1 0 0 0 0 22 42 1 0 0 0 0 23 27 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 26 1 0 0 0 0 25 26 2 0 0 0 0 25 46 1 0 0 0 0 27 28 2 0 0 0 0 27 48 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 M END > 102004659 > 0.8 > 2 66 24 51 69 15 60 34 57 20 48 52 67 39 47 7 65 63 33 31 68 44 58 59 71 18 32 4 40 43 6 55 45 23 8 3 42 38 70 21 19 9 30 49 61 5 35 13 46 26 50 53 17 1 22 37 36 11 25 62 14 56 41 64 12 16 10 29 27 28 54 > 35 1 -0.68 10 0.14 11 -0.14 12 0.09 13 0.08 16 0.09 17 0.08 18 0.08 19 0.4 2 -0.17 20 -0.14 21 0.08 22 -0.15 23 0.28 24 0.08 25 -0.15 26 0.08 27 -0.29 28 -0.28 29 0.14 3 -0.53 30 0.14 31 0.28 4 -0.53 42 0.15 45 0.4 46 0.15 47 0.45 48 0.15 49 0.45 5 -0.57 50 0.45 6 -0.36 7 -0.53 8 0.28 > 6 > 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 donor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 donor 3 28 29 30 hydrophobe 3 8 14 15 hydrophobe 6 11 12 13 17 18 22 rings 6 16 20 21 24 25 26 rings 6 2 12 16 17 19 21 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 170 > 061477B300000002 > 105.3642 > 66.029 > 10 15 18041282148992082450 10050765 1 18266178336386932462 100830 39 18410009919314050672 10411042 1 18121501529787292335 10906281 52 17969235576136096366 12107183 9 17758953728073382898 12236239 1 17385998512148172166 12390115 104 18340776927497674964 12788726 201 18334851723411875443 12838862 33 18335406964589947077 12925494 130 18268984302671976160 13140716 1 18191589863506326863 14028597 1 17531237357593284787 14394314 77 18341057320544041193 14739800 52 18339626872831715370 14790565 3 17689721852658489597 15196674 1 18335421244433631270 15347590 135 18186808018886848291 15419008 145 18261659391395003048 16087824 20 18410572878479619879 18603816 31 13695862671040970584 18608769 82 18412544348690890226 19611394 137 17898862515342617171 21033648 144 18190734237343919588 21033648 29 17987785428439482018 21796203 349 17757304782870252403 22956985 138 17470449998833449291 23559900 14 18338792428915150081 23576562 1 11239702124332371026 2747138 104 18262810682373286322 283562 15 18409727319055434235 350125 39 18337392737854748468 392239 28 18338804510605445417 4093350 32 17561092375706645926 469060 322 18337405893255492401 5104073 3 18262518070435451562 550186 72 18411134731877288396 58902169 19 12966852399241457920 653340 110 18338234864856142116 7226269 152 18334573568523810459 > 596.88 15.59 4.63 1.02 21.49 4.27 0.21 2.74 3.83 -5.01 0.78 0.42 0.69 0.71 > 1290.57 > 328.1 > 2 5 10 $$$$