57124934 -OEChem-04252403153D 53 54 0 0 0 0 0 0 0999 V2000 -6.0898 -2.6564 -1.4221 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0585 -0.0960 -1.1692 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3801 -0.7831 -0.7286 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1086 0.1324 0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1370 -1.9351 0.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4444 -1.4303 1.4866 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3097 -0.4575 1.2353 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3571 -0.9839 -2.2227 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4741 1.2339 -1.8448 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9709 1.0006 -0.2257 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4662 -0.2495 2.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7503 0.7397 0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4337 1.5626 0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6146 1.1944 0.5485 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8288 2.0846 0.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9411 1.5285 -0.4724 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3665 0.1140 -0.1637 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3209 2.8235 -0.7867 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7213 -0.0265 1.3337 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2582 -0.3656 1.2626 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8463 -0.6717 1.6834 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8199 -0.6919 -1.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2158 -2.0665 -0.7982 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0363 -0.0524 -0.2351 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9328 -1.1483 -1.6035 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0894 -2.4058 0.4999 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5300 -2.7122 -0.2485 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1830 -0.9357 2.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0699 -2.2998 2.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0082 -1.9290 -1.7928 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4831 -0.4808 -2.6529 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0329 -1.2227 -3.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6432 1.7047 -2.3814 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8565 1.9520 -1.1101 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2649 1.0650 -2.5857 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1863 1.9283 -0.7415 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 -1.0571 2.5822 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9599 0.7184 2.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1049 -0.2600 3.3637 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6294 -0.2413 0.6786 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2347 2.2339 1.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6086 3.1097 0.1139 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8185 2.1793 -0.3662 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6177 1.6035 -1.5189 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0048 3.6606 -0.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4055 2.7161 -1.5996 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2378 3.0974 -1.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8408 -0.4381 1.8145 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8917 -1.2282 1.4877 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6596 0.4087 1.9306 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7437 -1.5194 2.3597 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9564 -0.3556 -2.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6634 -2.5735 0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 5 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 4 7 2 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 7 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 11 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 12 2 3 0 0 0 10 36 1 0 0 0 0 11 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 13 14 2 3 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 20 1 0 0 0 0 17 22 2 3 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 21 2 0 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 22 23 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 M END > 57124934 > 0.8 > 1 12 5 9 10 2 7 6 13 4 3 8 11 > 25 1 -0.57 10 -0.15 11 0.14 12 -0.15 13 -0.14 14 -0.14 15 0.14 16 0.14 17 -0.28 18 0.14 19 -0.15 2 0.14 20 0.28 21 -0.29 22 -0.14 23 0.5 36 0.15 4 -0.14 40 0.15 48 0.15 51 0.15 52 0.15 53 0.06 6 0.14 7 -0.28 > 4.4 > 5 1 1 acceptor 1 18 hydrophobe 3 2 8 9 hydrophobe 6 2 3 4 5 6 7 rings 7 14 15 16 17 19 20 21 rings > 23 > 0 > 0 > 0 > 3 > 0 > 1 > 1 > 0367A84600000001 > 70.5833 > 25.372 > 10319926 262 15984839133461469835 10447042 23 18113058233962690526 10981352 41 17130698565204584455 11045977 3 15985108500635196337 11069576 57 17531793654938517130 11545043 162 17632292341783929785 11796584 16 17985832527894599046 12553582 1 17895200973611703657 12596602 18 14548730686226585134 12788726 201 18117276952388637769 12892183 10 15482676744979787760 13782708 43 17988647338050165550 14251751 18 18059570274172968522 14848178 5 18060133263055291887 14849402 71 13829260881380737482 14950920 106 14764352673640624703 15183329 4 16370720409666494355 15188451 53 17561356297299398703 15880784 105 18060699502547239977 16752209 62 18187360991440991953 17349148 13 18334861601815303259 17857418 61 18114461163417793248 18222031 100 18413107277164245561 19377110 9 12750940161853011701 200 152 17822297846816147144 20645477 70 17168151100631195160 20775438 99 17474645722457907839 20775530 9 17768810119798886359 21054139 6 18334857208407014558 22289505 5 13984661434853982158 22393880 68 16443072715875893418 23379529 103 18122623027552980191 23559900 14 17749114404727703056 25122255 55 17918275389679101719 2748736 6 9078575685011638439 2838139 119 12974700661421482863 3004659 81 17312824840661453304 312425 54 16845304808587682523 314194 84 18336274508463876624 392239 28 15267051584434736279 46194498 28 15503521411326638165 5104073 3 14333136234265313066 59682541 52 16733805563582111527 7495541 125 18130504150812013640 76465 3 18341607148933814873 7970288 3 18412822499584986119 960060 61 17894629274877900014 > 467.46 14.07 2.36 1.98 3.71 0.44 0.04 -8.53 5.34 1.63 0.59 -0.74 -0.79 -2.2 > 962.016 > 267.2 > 2 5 10 $$$$