51753526 -OEChem-04252407153D 67 69 0 1 0 0 0 0 0999 V2000 -0.5395 -2.0182 1.6444 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2873 -1.9382 -1.5470 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1734 2.1995 2.3060 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1752 -1.7599 0.0155 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3399 -0.7658 0.2157 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2435 -2.4463 0.7076 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0198 -1.4847 1.6135 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1764 -3.1527 -0.2818 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8869 -0.5063 0.8213 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0432 -2.1715 -1.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8144 -1.2331 -0.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0074 -0.7975 -0.3746 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9025 -1.6021 0.5459 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5321 0.5919 -0.6227 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4332 -0.0797 1.5022 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4073 -1.3673 -0.4596 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2528 1.2690 -1.8098 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3206 1.1967 0.3562 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7660 -1.2864 0.2241 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8720 -1.9685 -0.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6804 1.3920 1.3377 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7620 2.5509 -2.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8297 2.4786 0.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5504 3.1556 -1.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5891 0.6419 -2.8721 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2136 -1.9031 0.1458 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3350 2.1348 0.3827 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0944 4.5264 -1.2608 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3076 -2.6130 -0.6358 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 3.4855 0.7905 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5079 3.4717 1.9656 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7781 -3.2102 1.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6689 -2.0696 2.2779 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3340 -0.9229 2.2584 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5957 -3.7672 -0.9802 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8329 -3.8355 0.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4818 0.0995 1.5142 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2496 0.1879 0.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4199 -1.5833 -1.7546 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7496 -2.7308 -1.6951 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3699 -0.5018 -0.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5551 -1.8091 0.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3841 -1.3411 -0.8858 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0229 -1.3671 -1.3103 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2608 -0.4916 2.0859 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5477 -0.2015 2.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5490 0.7169 1.3029 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0301 -0.2377 0.3858 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6909 -1.7862 1.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6030 -3.0166 -0.7649 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9612 -1.4895 -1.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5448 3.0843 -2.9403 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4374 2.9415 0.9211 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6646 1.2891 -3.7536 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1555 -0.3011 -3.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6093 0.4806 -2.5151 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5018 -0.8570 0.3016 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1234 -2.3658 1.1355 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8333 1.7618 -0.5002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0353 4.6719 -0.7193 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3054 4.6999 -2.3215 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3739 5.2757 -0.9182 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4454 -2.1559 -1.6209 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0648 -3.6709 -0.7784 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2585 -2.5525 -0.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6134 4.3596 0.2899 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1711 4.2411 2.6448 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 16 2 0 0 0 0 3 21 1 0 0 0 0 3 31 1 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 4 43 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 32 1 0 0 0 0 7 9 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 10 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 11 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 11 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 44 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 21 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 19 1 0 0 0 0 17 22 1 0 0 0 0 17 25 1 0 0 0 0 18 23 2 0 0 0 0 18 47 1 0 0 0 0 19 20 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 26 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 27 2 0 0 0 0 22 24 2 0 0 0 0 22 52 1 0 0 0 0 23 24 1 0 0 0 0 23 53 1 0 0 0 0 24 28 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 29 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 27 30 1 0 0 0 0 27 59 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 29 65 1 0 0 0 0 30 31 2 0 0 0 0 30 66 1 0 0 0 0 31 67 1 0 0 0 0 M END > 51753526 > 1.2 > 1 25 62 69 20 15 65 44 78 22 90 101 9 76 30 89 7 81 82 19 79 98 67 14 57 50 18 31 64 45 100 72 60 84 66 95 33 99 46 34 97 93 17 47 83 91 38 43 4 68 73 70 53 26 96 92 49 63 61 86 51 35 37 23 85 102 12 42 88 74 77 58 54 94 32 28 75 11 39 8 55 3 87 6 71 27 29 2 5 59 40 41 52 24 21 80 16 48 103 36 10 56 13 > 30 1 -0.57 12 0.5 13 0.57 14 -0.14 15 0.48 16 0.57 17 -0.14 18 -0.15 19 0.06 2 -0.57 21 -0.04 22 -0.15 23 -0.15 24 -0.14 25 0.14 27 -0.15 28 0.14 3 -0.28 30 -0.15 31 -0.01 4 -0.73 43 0.37 47 0.15 5 -0.66 52 0.15 53 0.15 59 0.15 6 0.3 66 0.15 67 0.15 > 12.2 > 8 1 1 acceptor 1 2 acceptor 1 29 hydrophobe 1 3 acceptor 1 4 donor 5 3 21 27 30 31 rings 6 14 17 18 22 23 24 rings 6 6 7 8 9 10 11 rings > 31 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 0315B23600000001 > 58.9188 > 40.597 > 10764073 3 18130796628999304589 12293681 4 17984702221066649672 12788726 201 18043555882935054790 12988421 55 16623446649573414912 14955137 171 17846495929190869872 15081414 286 18191023620004105473 15664445 248 17972883841126176228 1601671 61 17829038059316329585 17492 89 18052537970107651643 17980427 23 16056332643221391499 17980427 26 16770121504438673928 19319366 153 17114648624169108269 20739085 24 17976808010888894889 229495 10 17844227726264487345 23419403 2 18337936987151025501 23559900 14 18188773988537293219 437815 12 18342741806047281234 513532 50 17984997143801878583 5171179 24 18342165687396862128 6669772 16 10087651389636889149 70251023 43 18127666387903708462 9971528 1 18263357165611875015 > 610.4 10.86 5.16 2 8.02 4.44 -0.36 -14.95 -0.66 -0.65 -0.23 0.09 1.27 2.34 > 1273.651 > 345.9 > 2 5 10 $$$$