70522707 -OEChem-04182407433D 62 64 0 1 0 0 0 0 0999 V2000 -0.2011 -0.3379 2.2033 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6496 -1.1504 0.2546 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8807 -1.6746 -0.2520 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1376 -2.1376 3.8854 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2158 1.5126 0.6200 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1346 3.5291 -0.2632 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0775 0.7328 0.8020 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6510 2.4094 -0.0163 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9412 4.5281 -0.8724 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2957 -0.7271 0.1079 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3563 -1.8756 0.4202 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9676 0.3232 1.1766 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1741 -1.7475 1.9266 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1068 -2.3432 2.4822 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5387 -0.2932 -0.4454 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7988 -2.0569 -1.6177 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1373 1.6337 0.4796 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7742 2.6758 0.1604 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9602 -0.8079 -0.2681 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.7983 -2.2826 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3338 2.8908 -0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9749 0.0796 -0.9855 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2663 -2.5831 -1.6081 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6492 3.2702 -0.3176 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4028 -0.4199 -0.7674 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6190 -2.2854 -2.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3080 1.2118 0.5169 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4187 0.4807 -1.4521 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7444 -3.0391 -1.5638 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1520 -0.3231 -0.8991 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7650 -2.8637 0.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8564 0.7509 1.6543 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0399 -2.1717 2.4514 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9924 -1.8542 2.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1580 -3.4175 2.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4625 0.7288 -0.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2838 -0.2865 -1.5120 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5503 -3.1226 -1.6882 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0308 -1.4878 -2.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8425 2.8426 0.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0248 -1.8377 -0.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1932 -0.8614 0.8028 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0836 -2.0648 -3.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3724 -0.7272 -2.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9630 -2.5324 4.2147 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7517 0.1016 -2.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8872 1.1088 -0.6163 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0551 -3.6575 -1.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3182 -2.3289 -0.5426 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5039 -1.4396 -1.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6246 -0.4586 0.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8264 -1.2100 -2.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5946 -2.5643 -3.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1344 0.5466 0.7435 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3660 1.5012 -1.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2444 0.5182 -2.5322 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4327 0.1043 -1.2844 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8173 -2.7552 -0.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5836 -4.1205 -1.6186 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7020 -2.8132 -2.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9050 4.7806 -1.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1954 5.1725 -1.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 10 1 0 0 0 0 2 15 1 0 0 0 0 3 11 1 0 0 0 0 3 16 1 0 0 0 0 4 14 1 0 0 0 0 4 45 1 0 0 0 0 5 12 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 18 2 0 0 0 0 6 21 1 0 0 0 0 7 17 2 0 0 0 0 7 27 1 0 0 0 0 8 24 1 0 0 0 0 8 27 2 0 0 0 0 9 24 1 0 0 0 0 9 61 1 0 0 0 0 9 62 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 13 14 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 19 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 20 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 21 1 0 0 0 0 18 40 1 0 0 0 0 19 22 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 23 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 24 2 0 0 0 0 22 25 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 26 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 25 28 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 29 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 M END > 70522707 > 1.2 > 1 17 120 83 53 3 88 110 85 35 32 115 95 75 86 69 116 30 65 41 103 48 33 104 47 97 73 91 13 78 40 105 9 102 50 49 109 39 111 28 99 56 34 25 70 26 108 64 72 107 44 6 60 74 57 38 79 16 10 19 61 43 117 66 45 114 23 29 27 113 7 51 92 37 94 55 21 119 54 80 98 89 8 42 12 106 76 84 31 59 63 87 4 2 52 24 118 5 81 112 71 46 14 36 100 18 58 67 15 101 20 77 90 93 96 22 62 82 68 11 > 26 1 -0.56 10 0.28 11 0.28 12 0.54 13 0.28 14 0.28 15 0.28 16 0.28 17 0.11 18 0.04 2 -0.56 21 0.23 24 0.41 27 0.47 3 -0.56 4 -0.68 40 0.15 45 0.4 5 0.05 54 0.15 6 -0.57 61 0.4 62 0.4 7 -0.57 8 -0.62 9 -0.9 > 13 > 15 1 1 acceptor 1 2 acceptor 1 28 hydrophobe 1 29 hydrophobe 1 3 acceptor 1 4 acceptor 1 4 donor 1 9 cation 1 9 donor 3 5 6 18 cation 3 5 7 17 cation 3 7 8 27 cation 5 1 10 11 12 13 rings 5 5 6 17 18 21 rings 6 7 8 17 21 24 27 rings > 29 > 2 > 2 > 0 > 0 > 0 > 1 > 3 > 0434175300000001 > 51.1155 > 76.73 > 10411042 1 17755275912965054459 10675989 125 18262231243961904545 107951 10 17680708430280525184 133893 2 17697922285741399694 14068700 675 17488469581015237846 15439362 3 18342175630325182805 167882 2 18270409415737904132 20554085 129 17385724703166066342 21344244 246 18271809089613545287 23419403 2 17829934058071236675 23559900 14 18131062754364377279 3411729 13 18262507196015957997 376196 1 17977375367811142873 4066623 53 18335140843224917900 4280585 95 18270964522728271087 46194498 28 18341890784600712559 469060 322 17842579369709578278 9999458 23 17749654281636334043 > 548.42 12.63 4.74 2.44 32.47 4.62 -2.03 -5.27 10.83 -8.13 1.4 -1.82 -2.62 1.58 > 1125.556 > 313.5 > 2 5 10 $$$$