46935979 -OEChem-03292406553D 80 83 0 1 0 0 0 0 0999 V2000 3.7280 0.4214 1.9217 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2735 -1.7264 -1.0057 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6108 2.7522 -0.0295 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1846 -1.1483 -0.2063 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0961 -1.6210 0.7797 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3229 0.4466 0.2912 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7177 0.9666 -0.2542 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4207 -1.8488 0.4096 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2726 -1.0809 0.4458 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8630 0.1985 0.4987 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2422 0.3865 -0.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1116 1.0132 -0.5085 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3679 -3.1234 0.9071 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8985 -3.2467 0.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8568 2.4898 0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7771 -1.3285 0.2658 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3725 -1.8531 0.3911 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2602 0.7596 0.1642 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9326 -1.6155 -1.6613 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6684 -1.9076 -0.4603 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8132 0.7621 -1.7921 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2473 3.0395 -0.2795 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3532 2.2651 0.4297 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7775 -2.7036 0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1564 -0.5148 -0.7768 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7139 -3.0773 -0.9938 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5431 0.3704 0.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0291 1.7679 -0.1624 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4874 1.9860 0.3327 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0437 2.7662 0.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4687 0.9920 -0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9773 3.4124 0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3240 -1.1976 1.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2054 0.8336 1.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6658 -1.3404 1.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9704 0.7864 -0.8488 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5282 0.7211 0.8642 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0416 2.0952 -0.3456 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2565 0.8786 -1.5844 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1021 -3.6948 0.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0038 -3.5258 1.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3270 -3.5619 1.7650 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1506 -4.0127 0.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6398 2.6863 1.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1185 3.0625 -0.5326 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3733 -1.8094 1.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2772 -2.9244 0.5422 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5435 0.5521 -0.8742 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0251 0.2589 0.7736 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0257 -2.7007 -1.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0687 -1.3516 -2.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6462 -1.1547 -2.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4564 -2.4146 -1.4092 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.2297 -2.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8317 0.8832 -2.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2033 1.4962 -2.3305 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4209 3.0324 -1.3628 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3006 4.0964 0.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3005 2.4633 1.5067 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4407 -0.0596 2.3757 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7150 -2.6425 -0.3334 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5197 -3.7653 0.3039 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9756 -2.3411 1.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1890 -0.2363 -1.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3050 2.2565 0.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5024 -3.2257 -0.2491 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8884 -3.7726 -0.8194 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1349 -3.3005 -1.9784 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5181 0.0957 1.2065 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0099 1.9202 -1.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5211 1.8387 1.4208 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0182 2.5776 0.1279 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2758 3.7926 0.1564 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0615 2.7204 1.5513 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4518 1.0615 -1.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2333 -0.0395 -0.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4930 1.1891 0.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8748 3.6585 -1.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0328 3.5241 0.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4218 4.1533 0.6247 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 60 1 0 0 0 0 2 16 1 0 0 0 0 2 26 1 0 0 0 0 3 23 1 0 0 0 0 3 65 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 4 19 1 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 5 33 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 34 1 0 0 0 0 7 10 1 0 0 0 0 7 15 1 0 0 0 0 7 21 1 0 0 0 0 8 14 1 0 0 0 0 8 20 1 0 0 0 0 8 35 1 0 0 0 0 9 17 2 0 0 0 0 10 16 1 0 0 0 0 10 18 1 0 0 0 0 11 12 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 14 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 22 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 17 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 18 23 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 24 1 0 0 0 0 20 25 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 23 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 59 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 25 27 2 0 0 0 0 25 64 1 0 0 0 0 26 66 1 0 0 0 0 26 67 1 0 0 0 0 26 68 1 0 0 0 0 27 28 1 0 0 0 0 27 69 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 70 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 29 71 1 0 0 0 0 30 72 1 0 0 0 0 30 73 1 0 0 0 0 30 74 1 0 0 0 0 31 75 1 0 0 0 0 31 76 1 0 0 0 0 31 77 1 0 0 0 0 32 78 1 0 0 0 0 32 79 1 0 0 0 0 32 80 1 0 0 0 0 M END > 46935979 > 1 > 1 9 31 10 13 3 14 37 12 2 30 25 8 21 42 15 28 5 22 11 27 34 29 6 35 32 36 24 26 41 18 19 23 16 38 7 40 33 17 39 20 4 > 20 1 -0.68 10 0.28 16 0.42 17 -0.29 2 -0.56 20 0.14 23 0.28 25 -0.29 26 0.28 27 -0.29 28 0.14 3 -0.68 47 0.15 5 0.14 6 0.14 60 0.4 64 0.15 65 0.4 69 0.15 9 -0.28 > 7 > 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 24 hydrophobe 1 3 acceptor 1 3 donor 1 30 hydrophobe 3 29 31 32 hydrophobe 5 4 5 8 13 14 rings 6 4 5 6 9 11 12 rings 6 6 7 9 10 16 17 rings 6 7 10 15 18 22 23 rings > 32 > 7 > 3 > 1 > 0 > 0 > 1 > 1 > 02CC2FAB00000001 > 106.2103 > 60.986 > 10 15 18186522120684399281 10050765 1 18410575102080955115 10411042 1 17544471955835660354 10675989 125 18338234860692680114 10906281 52 17822863103747190220 1100329 8 18265896856450168219 11513181 2 18272655670538366302 11578080 2 17130399458806381170 12107183 9 18263070029356643906 12925494 130 18338510958434243873 13073987 5 18335420213889075275 13140716 1 18261388927580432251 13944108 23 17838898132140009809 14394314 77 18411984625250581465 14790565 3 18336827503120884065 15001296 14 18333446534909437505 15064981 113 16845013377729132525 15238133 3 18334299807440524892 15320467 1 17328868111234306445 15840311 113 18337112268327718277 16112460 7 18341620261242837649 17844677 252 18411143549545016547 20715895 44 18410571764806398738 21033648 144 18334002896535676725 21033648 29 18040445399115949531 21279426 13 18411985723970067527 21304253 335 18261112997490578678 21421861 104 17822556228170211978 23522609 53 17459199641429582180 23559900 14 18411699877218120998 23569914 152 17484260569152590380 249057 3 18270118993986158686 335352 9 18337111159841209254 3493558 16 18337678627815467069 350125 39 18262520286306143069 3680242 22 18041265596314880682 4073 2 18261114114092573594 4144715 1 18335431200457889427 44802255 64 17488187186994297132 460360 51 18263944235563365810 5104073 3 18040428919147165067 5171179 24 17557410283554539417 5265222 85 17834124422425420052 6086070 43 16988556944248669224 633830 44 18410566276012871879 636775 72 18124028190238641888 > 640.94 16.27 4.35 1.1 13.42 0.03 0.17 13.78 0.18 0.85 -0.35 -0.66 -0.33 0.41 > 1336.524 > 362.5 > 2 5 10 $$$$