70619957 -OEChem-04182408123D 38 39 0 0 0 0 0 0 0999 V2000 3.6651 0.6418 0.2890 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2445 -1.3604 0.3009 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0687 -1.4119 -0.6694 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0592 0.9596 0.2173 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8504 -0.7847 -0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0766 -0.3193 -0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9017 -1.1715 0.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9514 0.2617 0.8431 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4263 1.8676 1.3812 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3558 1.6107 -1.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0520 0.2147 0.4955 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2726 -1.9777 -0.4951 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3240 0.0215 0.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1033 -2.1712 -0.3737 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2848 -0.5826 -0.1887 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0336 0.1472 -1.3887 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7833 1.3091 0.4473 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0111 -0.2247 2.2536 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8654 1.1947 -1.7846 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7401 1.7756 -0.8664 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6631 0.0490 0.3171 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8388 2.7919 1.3559 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4893 2.1266 1.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1984 1.3767 2.3335 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7500 2.5131 -1.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4125 1.8823 -1.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1052 0.9354 -1.9497 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4586 1.1575 0.8506 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8763 -2.7691 -0.9316 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9183 0.8100 1.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5481 -3.1022 -0.7143 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3654 -0.3010 -2.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4702 1.7729 1.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7937 0.2823 2.8281 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0573 -0.0419 2.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2310 -1.2972 2.2787 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8336 1.5566 -2.8081 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3879 2.5910 -1.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 15 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 15 2 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 21 1 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 6 8 1 0 0 0 0 6 16 2 0 0 0 0 7 13 2 0 0 0 0 7 14 1 0 0 0 0 8 17 2 0 0 0 0 8 18 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 13 1 0 0 0 0 11 28 1 0 0 0 0 12 14 2 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 16 19 1 0 0 0 0 16 32 1 0 0 0 0 17 20 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 20 2 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 M END > 70619957 > 0.8 > 3 10 25 21 18 9 7 4 1 20 23 8 12 16 13 17 11 6 22 14 2 15 5 19 24 > 26 1 -0.43 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.63 16 -0.15 17 -0.15 18 0.14 19 -0.15 2 -0.17 20 -0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 37 0.15 38 0.15 4 0.28 5 0.09 6 0.08 7 0.08 8 -0.14 > 5 > 5 1 2 acceptor 1 3 acceptor 3 4 9 10 hydrophobe 6 5 7 11 12 13 14 rings 6 6 8 16 17 19 20 rings > 20 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0435933500000003 > 62.5489 > 25.372 > 10 15 17821734965408116329 10014705 185 18410570699738995999 10319926 262 17095521747419477962 105312 117 18343020038402460806 10803635 8 13398640419871840805 11089746 13 17275100652953280376 11543360 7 14836399263597345682 11595378 159 16081359731335456156 12236239 1 17346881109799467753 12403259 118 17676770950150178141 12403259 415 18261966166916342982 12523318 42 16298395703323324073 12596602 18 15647052698599148260 12616971 3 17703795760571225602 12633257 1 15791736295204213701 12670546 56 17095232605826001451 12892183 10 16805321084900952338 12969540 114 18201716271388347374 13583140 156 16660910162651635461 13675066 3 17821733814367475898 13760787 5 17917433090340841706 13914758 101 12540686025757951135 14123255 352 18334290963743951637 1420 369 8286201660553774460 14341114 328 15792024354413261925 14528608 73 17203323442574919192 14848178 96 18059567053285191656 15081414 286 18341343244726756572 15188451 53 14635158970881581361 1601671 61 18335983147095273996 17780758 139 13334724717895504405 17870717 6 13183018519333365997 18186145 218 18341618100715609646 18222031 100 11025797617526520298 19377110 9 14924238165403634606 19784866 34 18342172254438800155 20028762 73 12107797314701403001 20281389 69 18335980952266557648 20325693 3 14908180842163187729 20612939 158 18130791101260161934 20645477 56 18335142024398529746 20645477 70 18059864926436722558 20871999 31 14979955878375753195 21033648 29 18333167275930032096 22849339 104 15051436250611367277 231179 274 18261672584400399091 23402539 116 16988849384429828026 23402655 69 17847059973896779582 23403322 49 11024104352545358205 23557571 272 17459488675205380599 23559900 14 18201439134883344462 268830 7 18130793312999430194 27216 239 18113058221241214953 2748736 6 17843950663095319080 2838139 119 18272925025465331464 2916195 48 18408600378980756513 293599 30 18341897411207735368 312425 54 15068616098125572104 312425 83 15912786989289173408 314194 84 11241976992462504834 350125 39 18269276940484408011 4259306 186 10952055545831312612 5104073 3 17895475821790960795 53917941 68 18058714927177932806 543368 44 17489302018702059873 633830 44 17703522003571663790 90127 26 18113342981155926074 960060 61 15913332394786104036 > 393.98 12.99 2.04 1.47 8.49 0.23 -0.26 -9.22 -0.53 0.94 0.35 -1.3 -0.43 1.35 > 836.073 > 220.9 > 2 5 10 $$$$