70235324 -OEChem-12171809313D 48 49 0 1 0 0 0 0 0999 V2000 0.0990 0.1723 -3.0206 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5620 0.8479 0.6266 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2090 -0.2553 -0.4064 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7380 -1.6325 0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0711 0.8476 0.9255 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2441 -1.6019 0.3327 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5707 -0.5237 1.3698 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1445 2.2429 0.1459 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 -0.3466 -0.7112 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7303 -2.9705 0.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4105 3.2802 1.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8803 2.6034 -1.1401 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1685 -0.6538 0.3182 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7562 -0.1278 -2.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5355 -0.7422 0.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1233 -0.2162 -2.2663 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0128 -0.5233 -1.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4874 -1.0690 1.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0050 0.1525 1.8704 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2921 0.5161 1.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0378 0.6334 1.5681 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7552 -0.0521 -1.3334 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5310 -2.3792 -0.7342 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2103 -1.9728 0.9446 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3177 1.5551 1.7235 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6605 1.1297 0.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7727 -1.3621 -0.5995 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6543 -0.4784 1.5328 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1156 -0.7801 2.3351 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0666 2.2540 -0.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2382 -3.2680 1.7392 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8110 -2.9585 0.9837 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5226 -3.7384 0.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7396 1.8931 -1.9539 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9249 4.2266 0.9665 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0004 2.9640 2.1964 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4744 3.5026 1.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4886 3.5589 -1.5123 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9522 2.7651 -0.9962 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8081 -0.8225 1.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5089 -0.0479 -3.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0757 -0.5877 -1.4546 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9964 -1.7189 1.8921 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3177 -1.6673 0.7578 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4114 0.2923 -3.8397 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2807 0.7631 2.4044 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5988 1.4049 2.4424 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0564 -0.0603 1.3928 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 45 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 2 21 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 3 22 1 0 0 0 0 4 6 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 30 1 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 34 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 15 2 0 0 0 0 13 40 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 18 19 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 20 2 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 M END > 70235324 > 0.8 > 1 11 68 70 25 50 39 22 16 20 44 24 31 40 75 26 45 56 73 58 52 7 78 41 6 33 47 77 46 37 59 15 8 57 61 28 48 32 64 76 66 14 34 10 55 43 60 23 17 35 63 38 53 42 18 74 62 67 21 29 51 36 19 13 30 69 12 5 65 72 54 27 9 2 71 3 49 4 > 18 1 -0.53 13 -0.15 14 0.08 15 -0.14 16 -0.15 17 -0.15 18 0.28 19 -0.29 20 -0.3 3 0.14 40 0.15 41 0.15 42 0.15 45 0.45 46 0.15 47 0.15 48 0.15 9 -0.14 > 5.2 > 5 1 1 donor 1 20 hydrophobe 3 8 11 12 hydrophobe 6 2 3 4 5 6 7 rings 6 9 13 14 15 16 17 rings > 20 > 0 > 3 > 0 > 0 > 0 > 1 > 3 > 042FB4BC00000001 > 47.706 > 25.372 > 10165383 225 17755314700851627220 10498660 4 15626234528469413203 11140007 195 17822583724434789345 11640471 11 17416114216667675368 11725454 13 12750660786819955379 12403259 118 17846787312862834971 12403259 327 18338817666501704011 12553582 1 18268986497632190850 12633257 1 18334293205806681299 12714826 92 17313944104406369642 13134695 92 18269815602149805180 13533116 47 18263652917313365075 13583140 156 18341050834889404419 13965767 371 17489872626339524985 14252887 29 16298958687451827721 14817 1 17550685317729074852 14957384 54 16558743546483114424 15238133 3 18267606644582163305 15295992 7 18262509309124348949 15842332 3 17845082047020562327 15848702 68 18343032077322736129 16945 1 18338222877660012710 17357990 137 17489030486279136133 173720 79 17346594158882158687 17980427 23 17131538488449430689 1813 80 18131073684850118654 19078846 21 18272101473669933345 20715895 44 17628935434881492377 20739085 24 18271530814666862738 21041028 32 18340771420969806520 21061003 4 18335973182185461294 21304303 282 14403747932438213725 21427221 339 17775563156553618016 21756936 100 17553773154386562224 21864079 5 17629773515606740273 23175994 123 18262227807860629398 23526113 38 17751330959849392026 23557571 272 16878488073586792638 23559900 14 16081350969470076006 23598291 2 17702093875469368260 31174 14 18187926230617210819 3472631 163 15841544202160212411 350125 39 17615672373664419866 3797600 57 17268363025396149747 458136 41 18043540627437844948 484985 159 17248363583107534858 6049 1 17749382680942287487 621550 5 17676776357434823966 633830 44 17984431994757259636 6786 2 17249242514163254700 6992083 37 17631711816908774718 7097593 13 18341896302916704323 7615 1 17774149236356040373 77492 1 17417231251930759158 81228 2 17762600816800851368 8509985 295 18340781351287519097 88987 49 15769494343326748309 > 405.72 7.64 2.71 2.29 6.44 1.51 1.31 -2.37 -5.64 -3.81 -0.78 1.93 0.24 -0.84 > 833.84 > 232.4 > 2 5 10 $$$$