44120032 -OEChem-05102407583D 87 87 0 1 0 0 0 0 0999 V2000 6.0312 -3.4685 0.6342 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3188 -3.7759 2.3840 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6455 -0.2437 -1.6165 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4496 2.9705 -4.4220 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6732 3.4875 -2.5703 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6061 -0.8482 -2.5841 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2751 -2.3146 0.2549 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2307 -1.2485 -0.3383 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4313 -1.8400 1.4614 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5052 0.0693 -0.7256 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2435 -2.7924 1.6459 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0528 -1.7961 -1.5099 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2122 -1.7239 2.7715 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9691 -2.4596 0.8660 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3677 1.2036 -1.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2681 -3.7448 0.4387 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1492 -1.4424 1.6216 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2710 1.8731 -0.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2125 1.6137 -2.5284 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8066 -0.1691 1.3273 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6903 3.1534 2.6826 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8825 -1.9009 -1.2267 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.6016 -0.6502 -0.7031 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3454 2.5630 3.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0332 0.5562 2.2861 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2568 0.5776 0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4802 1.8188 2.1819 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6336 2.0616 2.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1938 1.8841 0.9966 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8832 2.7658 -3.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6941 0.5156 -0.4823 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3585 3.9339 3.8187 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0235 -1.6631 -2.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0930 0.7732 0.6903 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9353 -2.9249 -1.5361 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8494 2.8745 -0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1813 -2.5824 -1.8795 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5495 -1.1642 -2.0487 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8108 4.0582 -0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5934 -2.6381 -0.5426 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9645 -1.0077 0.4431 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9848 -0.8620 1.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9822 0.4816 0.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7165 -0.1775 -1.4496 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4016 -2.0909 -2.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6429 -2.6689 -1.2138 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7651 -1.0542 -1.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6578 -2.6781 3.0716 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5514 -1.4048 3.5854 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0147 -0.9851 2.6827 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3116 -2.0125 -0.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2509 -3.9590 -0.1755 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8739 -4.2890 1.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9561 -4.4138 -0.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4273 -3.5236 -0.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7643 -1.8571 2.5563 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9847 2.9194 -0.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3156 1.8177 -0.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2100 1.3879 0.7256 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5123 1.0849 -3.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4708 3.8746 1.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2367 -2.2934 -0.4307 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1031 -0.8861 0.2472 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5369 1.9114 4.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7332 3.3892 3.5591 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3280 0.0027 3.1769 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8323 1.4675 0.3796 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3954 0.8863 -0.5007 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9002 -0.0186 -0.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2103 2.4116 1.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8827 1.3338 2.9883 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5371 1.1586 -1.3429 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5738 3.2908 4.6798 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7109 4.7479 4.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3029 4.3792 3.4861 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6020 -1.2154 -3.2878 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6010 -2.6050 -2.8403 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1831 -0.9971 -2.2502 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6653 -3.9750 -1.4758 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2838 0.0916 1.5183 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8350 2.3865 -1.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8232 3.2444 -0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9264 -3.3343 -2.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7879 4.6190 0.8044 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5330 4.7441 -0.9423 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8405 3.7306 -0.3129 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8681 3.7574 -4.8321 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 52 1 0 0 0 0 2 11 2 0 0 0 0 3 23 1 0 0 0 0 3 38 1 0 0 0 0 4 30 1 0 0 0 0 4 87 1 0 0 0 0 5 30 2 0 0 0 0 6 38 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 40 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 41 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 42 1 0 0 0 0 10 15 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 11 14 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 51 1 0 0 0 0 15 18 1 0 0 0 0 15 19 2 0 0 0 0 16 53 1 0 0 0 0 16 54 1 0 0 0 0 16 55 1 0 0 0 0 17 20 2 0 0 0 0 17 56 1 0 0 0 0 18 57 1 0 0 0 0 18 58 1 0 0 0 0 18 59 1 0 0 0 0 19 30 1 0 0 0 0 19 60 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 21 24 1 0 0 0 0 21 28 1 0 0 0 0 21 32 1 0 0 0 0 21 61 1 0 0 0 0 22 23 1 0 0 0 0 22 33 1 0 0 0 0 22 35 1 0 0 0 0 22 62 1 0 0 0 0 23 31 1 0 0 0 0 23 63 1 0 0 0 0 24 27 1 0 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 25 27 2 0 0 0 0 25 66 1 0 0 0 0 26 67 1 0 0 0 0 26 68 1 0 0 0 0 26 69 1 0 0 0 0 27 70 1 0 0 0 0 28 29 2 0 0 0 0 28 71 1 0 0 0 0 29 34 1 0 0 0 0 29 36 1 0 0 0 0 31 34 2 0 0 0 0 31 72 1 0 0 0 0 32 73 1 0 0 0 0 32 74 1 0 0 0 0 32 75 1 0 0 0 0 33 76 1 0 0 0 0 33 77 1 0 0 0 0 33 78 1 0 0 0 0 34 80 1 0 0 0 0 35 37 2 0 0 0 0 35 79 1 0 0 0 0 36 39 1 0 0 0 0 36 81 1 0 0 0 0 36 82 1 0 0 0 0 37 38 1 0 0 0 0 37 83 1 0 0 0 0 39 84 1 0 0 0 0 39 85 1 0 0 0 0 39 86 1 0 0 0 0 M END > 44120032 > 1.4 > 6 64 154 102 60 157 24 20 56 151 66 33 99 104 70 44 155 38 113 11 114 46 68 71 89 97 18 74 35 37 94 29 55 135 125 27 108 132 62 139 116 3 52 119 34 78 98 59 91 123 79 5 49 130 86 13 51 75 136 54 36 141 77 105 25 124 10 30 67 42 153 26 73 90 88 8 133 76 137 14 39 100 147 101 21 61 126 120 129 144 7 63 121 53 152 140 106 57 4 72 19 115 48 28 158 47 143 40 41 9 95 149 142 43 112 118 31 110 87 92 22 128 109 146 80 96 117 150 45 138 69 17 84 81 122 32 134 127 65 82 23 107 145 2 15 12 111 148 93 85 16 50 131 58 83 103 1 156 > 43 1 -0.68 10 0.14 11 0.45 14 0.2 15 -0.28 17 -0.29 18 0.14 19 -0.14 2 -0.57 20 -0.14 21 0.14 22 0.14 23 0.42 24 0.14 25 -0.15 26 0.14 27 -0.29 28 -0.29 29 -0.14 3 -0.43 30 0.71 31 -0.29 34 -0.15 35 -0.29 36 0.14 37 -0.14 38 0.71 4 -0.65 5 -0.57 52 0.4 56 0.15 6 -0.57 60 0.15 66 0.15 7 0.28 70 0.15 71 0.15 72 0.15 79 0.15 80 0.15 83 0.15 87 0.5 9 0.06 > 15.6 > 16 1 1 acceptor 1 1 donor 1 12 hydrophobe 1 13 hydrophobe 1 16 hydrophobe 1 18 hydrophobe 1 2 acceptor 1 26 hydrophobe 1 32 hydrophobe 1 39 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 4 5 30 anion 4 21 24 27 28 hydrophobe 6 3 22 23 35 37 38 rings > 39 > 7 > 0 > 5 > 0 > 0 > 1 > 7 > 02A137E000000006 > 79.6721 > 81.296 > 10462674 369 17917414416160415859 12717326 135 13551186718949085789 13165053 182 17751090308346984607 13553643 44 15339123420447172516 13782708 43 14907618931402208176 13878862 14 17240771653772018154 15320295 44 18266457607422421366 15530120 55 18336834078431315800 21362857 166 17988926622635942374 44249763 50 15502380053917010643 6201320 77 13973699303313430904 6697151 62 16734947818908976618 > 767.39 28.63 5.7 4.19 13.49 2.14 1.95 -9.83 29.86 3.24 -2.02 -5.99 2.89 -13.83 > 1525.475 > 453.6 > 2 5 10 $$$$