70299147 -OEChem-03292405193D 28 28 0 0 0 0 0 0 0999 V2000 1.9550 2.5845 0.3584 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6956 -2.4493 -0.2296 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1968 -0.1685 0.0943 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6535 -0.4759 -0.6419 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4287 0.3329 -0.3762 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3329 -0.9435 0.6527 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1881 -0.2948 -0.2651 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9569 0.4620 -0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5243 1.7178 -0.2389 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5991 -1.7383 0.3753 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8612 1.8468 0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3794 2.4747 0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4847 -1.5356 -0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9559 -1.8129 0.1707 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3613 0.1134 -1.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3996 -1.3448 -1.2631 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6406 -1.5630 1.2358 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5852 -0.0780 1.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1803 -1.3700 -0.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4852 2.2187 -0.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3289 -1.1336 -0.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3784 -2.6317 -0.2173 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0597 -2.0585 1.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4536 3.5529 0.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9824 0.4529 0.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2834 -1.4493 1.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5267 -1.3114 -0.6159 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1402 -2.8892 0.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 13 2 0 0 0 0 3 8 1 0 0 0 0 3 13 1 0 0 0 0 3 25 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 19 1 0 0 0 0 8 11 2 0 0 0 0 9 12 2 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 12 1 0 0 0 0 12 24 1 0 0 0 0 13 14 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 M END > 70299147 > 0.6 > 2 11 20 13 9 21 17 4 7 14 22 1 12 18 16 5 23 8 3 19 15 10 24 6 > 16 1 -0.19 11 0.19 12 -0.15 13 0.57 14 0.06 19 0.15 2 -0.57 20 0.15 24 0.15 25 0.37 3 -0.55 4 0.14 5 -0.14 7 -0.15 8 0.12 9 -0.15 > 4 > 4 1 10 hydrophobe 1 2 acceptor 1 3 donor 6 5 7 8 9 11 12 rings > 14 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0430AE0B00000002 > 29.4445 > 20.297 > 108231 29 18408886213581647586 11680986 33 18341034238387368280 12032990 46 18411419466949889358 12346645 6 18195529418295937893 12553582 1 18413385440679291695 12824470 246 17532082796257478666 12841375 25 18409730647038131047 13140716 1 18341894030710336200 14252887 29 18043816596582785609 15442244 35 18412551998750324417 16945 1 18124022688084231381 20645477 70 18263910211455172951 20871998 184 17986103015959877502 20871998 22 18410009953029931569 21041028 32 18343305855559614849 21296965 67 18411136905135241851 21501502 16 18409740538311176257 21665056 4 16968862165327824222 22213442 358 18339919316748606958 23500284 5 18266742385345222211 23530152 11 17472423625983368429 23557571 272 17912928279922824350 23559900 14 17908129985773896418 23598291 2 17916584383565634631 2748010 2 18339624673196880364 3071541 250 18411707586209118260 3312278 4 18121216485375578446 33824 294 18121499317656984731 3421961 26 18338238266670577419 4416823 128 18409168800965164291 54173680 148 18050568434984431462 5493415 88 18410005503433185416 58807428 26 17766540723287697176 5902787 121 18262511498977102842 7364860 26 18340206417805453752 81228 2 17908695133911627904 8809292 202 18261957332268731451 9709674 26 17766273172542283782 > 269.99 6.34 2.98 0.7 2.58 1 0.01 -6.18 -0.89 -1.11 -0.22 0.24 -0.04 0.46 > 549.507 > 157.7 > 2 5 10 $$$$