67694243 -OEChem-04192400503D 55 58 0 1 0 0 0 0 0999 V2000 -6.5778 2.8300 -0.3351 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5896 -0.6085 -1.9408 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1096 -3.1524 0.5443 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8638 -2.3586 1.6606 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1272 0.4476 -1.2901 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5431 4.1112 0.7186 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6046 -2.3761 -0.6555 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2335 1.8921 0.1087 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1684 3.4855 0.1487 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5706 2.1233 0.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4611 -0.4266 0.4713 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7739 0.0982 -0.7838 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0610 -3.7219 -0.7309 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5113 -1.5421 -1.8428 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8654 0.7280 -0.4673 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9432 -1.8078 0.5676 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8548 -0.4523 0.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3435 1.3668 -0.8905 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2423 1.6068 1.5133 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6929 0.3286 1.6244 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5438 -3.7138 -0.6876 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5452 -1.1652 0.5124 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2774 4.4562 -0.6491 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5849 3.4595 -0.4556 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2734 1.1617 -0.7839 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0946 -2.4981 0.5342 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3204 -2.2261 -0.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5446 -0.7708 1.4006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0951 -2.8925 -0.3541 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3193 -1.4372 1.4116 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9473 3.0546 0.2555 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2681 3.9119 1.1563 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4431 -4.2948 0.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4263 -4.2002 -1.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5491 -2.1743 -2.7355 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5549 -1.0046 -1.8319 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3531 0.5058 -1.4101 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6399 -1.1715 0.2305 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1126 -0.1248 1.5177 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5977 1.7551 -1.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4167 2.1845 2.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4593 -0.0607 2.6113 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1733 -4.7428 -0.7585 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1784 -3.1425 -1.5506 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2707 4.5030 -0.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6985 5.4673 -0.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1803 4.1554 -1.6978 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0298 4.4602 -0.4335 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2382 2.7885 0.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5802 3.1201 -1.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2524 1.8660 0.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0935 -2.5453 -1.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7065 0.0528 2.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9717 -3.7309 -1.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5427 -1.1256 2.1048 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 31 1 0 0 0 0 2 12 1 0 0 0 0 2 14 1 0 0 0 0 3 21 1 0 0 0 0 3 26 1 0 0 0 0 4 16 2 0 0 0 0 5 25 2 0 0 0 0 6 31 2 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 16 1 0 0 0 0 8 15 1 0 0 0 0 8 31 1 0 0 0 0 8 51 1 0 0 0 0 9 10 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 9 32 1 0 0 0 0 10 18 2 0 0 0 0 10 19 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 11 20 1 0 0 0 0 12 18 1 0 0 0 0 13 21 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 17 1 0 0 0 0 15 25 1 0 0 0 0 15 37 1 0 0 0 0 17 22 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 19 20 2 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 27 2 0 0 0 0 22 28 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 26 29 2 0 0 0 0 26 30 1 0 0 0 0 27 29 1 0 0 0 0 27 52 1 0 0 0 0 28 30 2 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 30 55 1 0 0 0 0 M END > 67694243 > 1.2 > 1 78 26 141 163 154 120 161 64 110 67 99 177 107 146 170 113 109 81 51 57 156 63 122 128 165 162 8 7 114 47 33 134 97 72 149 43 11 155 150 143 29 24 178 35 91 98 152 108 172 144 80 157 82 116 34 164 167 86 158 23 46 75 22 53 59 70 10 119 142 85 74 58 100 15 160 132 95 50 27 38 25 2 89 12 18 169 71 76 101 36 94 125 133 20 136 52 66 147 135 30 171 90 55 19 126 137 175 13 54 37 41 45 123 104 87 138 21 39 153 130 168 92 60 139 6 151 131 73 102 14 166 61 117 56 84 42 173 103 121 127 159 93 129 32 88 17 124 62 44 174 115 49 111 77 112 79 16 145 28 65 140 118 31 83 176 179 68 105 40 4 106 96 69 9 148 5 48 3 > 37 1 -0.28 10 -0.14 11 0.09 12 0.08 13 0.3 14 0.58 15 0.36 16 0.54 17 0.14 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 0.28 22 -0.14 25 0.65 26 0.08 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 0.77 4 -0.57 40 0.15 41 0.15 42 0.15 5 -0.57 51 0.37 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.57 7 -0.66 8 -0.73 9 0.14 > 8.2 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 8 donor 3 9 23 24 hydrophobe 5 1 8 15 25 31 rings 6 10 11 12 18 19 20 rings 6 2 7 11 12 14 16 rings 6 22 26 27 28 29 30 rings > 31 > 0 > 1 > 0 > 0 > 0 > 1 > 12 > 0408EEA300000001 > 79.268 > 45.705 > 10498660 4 18201445825883060322 10556698 54 18126581028103366052 10675989 125 18338801087416335865 10864689 126 18269276927842872376 11720765 8 18056211176710577126 12422481 6 17023461929005215887 12633257 1 15069176943761198554 13627167 48 18199488626307717865 13944108 23 18267587914330219768 14251764 30 9367354738274892749 14251764 38 18338235960156900009 14251764 75 18411707573403617249 14739800 52 17823129030868482251 14848178 96 18343872121022157778 14904385 31 18410283748732315128 15001296 14 18263643966385300577 15198563 99 17479170216436808950 15320291 9 18051973615103813017 15575132 122 18267025140095515059 15979999 66 17623860024061086302 16708801 149 18268137678855491921 16988056 13 18125164831889859646 19053607 189 18340194254506194432 20715895 44 18339917104682571187 20775530 9 8757411090799181740 21388113 180 18410858767406298361 22122407 14 18260552195005208787 23569914 2 17171201120581618637 2748736 6 18336537287764660149 2838139 119 18263921043499648367 376196 1 18410016524209523635 3918712 181 18408595964456632837 393628 179 18127680741990671952 44317340 157 18198345053459511515 508180 173 17908722634735118626 5109719 28 18335710438420835649 5223283 242 17123129209405175783 53794403 172 18339364063038930949 550186 72 18266460004863810435 56633871 153 8574711291532407401 57091435 61 18337947896811250491 57366028 249 17903065640071608533 5951187 136 18270405979526924462 6036956 94 17396143898874210253 6176135 31 18337666425813619705 7808743 9 18052541259983366138 9849439 229 18334294300949695991 > 602.51 17.35 6.11 1.45 13.43 2.28 -0.04 22.57 2.79 -2.32 0.66 -0.98 -0.44 0.28 > 1286.297 > 336.1 > 2 5 10 $$$$