193876 -OEChem-04192422423D 67 70 0 1 0 0 0 0 0999 V2000 3.3491 0.3285 0.4552 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5655 -0.5979 -1.5377 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9631 1.2710 -1.2527 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7016 1.2252 1.6257 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2287 -0.7707 -2.4789 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0386 -0.1979 -0.4348 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8136 0.5290 3.1440 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4318 -2.6488 0.9178 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4254 -4.2652 0.5649 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0956 -3.9916 1.1293 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4927 2.8083 -0.0056 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0359 0.4393 -0.5534 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6056 1.1743 0.7161 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8373 0.1435 -1.4549 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4270 0.4614 1.3834 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6892 -0.4850 -0.6650 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9044 1.2394 2.5869 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4303 -1.1366 -1.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2420 -0.4064 -0.9696 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9121 -0.9765 -0.4299 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2618 -0.9440 -0.3341 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8631 -2.2674 0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2408 -1.8825 0.8737 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0728 -2.8336 0.7298 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4701 -2.4337 -0.4941 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2113 0.9843 -1.5231 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3247 -3.0026 0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3950 0.0609 -0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5348 2.0311 -0.4877 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4718 0.9266 0.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3549 0.1148 -1.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2485 3.0355 -0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5137 1.8507 0.9241 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3966 1.0388 -1.1732 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4762 1.9068 -0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6324 3.2227 -0.6135 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1390 4.0484 0.9892 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5728 -0.4857 -0.3094 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3388 2.2084 0.4657 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5045 1.0595 -1.9575 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7158 -0.5412 1.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9865 -1.4848 -0.3224 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6707 1.3551 3.3586 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5428 2.2314 2.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7045 1.4515 -0.6496 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3809 -1.5238 -1.2615 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9405 0.3120 1.8595 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5292 -1.5913 -2.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1173 -1.3584 1.8275 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3852 -3.0190 -0.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9577 1.0815 -2.3233 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7278 1.1537 -2.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1402 0.4318 2.4488 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5318 1.9699 -0.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7250 0.9066 1.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3065 -0.5549 -2.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5553 -3.0694 0.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4260 -4.5603 0.9216 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5682 2.5264 1.7733 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1400 1.0724 -1.9651 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0060 2.4149 -1.2406 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3505 3.3260 0.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6677 4.1438 -1.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1564 3.8784 1.3569 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0984 5.0593 0.5714 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5393 3.9950 1.8467 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0641 2.7077 -0.7863 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 2 18 1 0 0 0 0 3 12 1 0 0 0 0 3 45 1 0 0 0 0 4 13 1 0 0 0 0 4 47 1 0 0 0 0 5 14 1 0 0 0 0 5 48 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 17 1 0 0 0 0 7 53 1 0 0 0 0 8 23 1 0 0 0 0 8 57 1 0 0 0 0 9 27 1 0 0 0 0 9 58 1 0 0 0 0 10 24 2 0 0 0 0 11 35 1 0 0 0 0 11 67 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 38 1 0 0 0 0 13 15 1 0 0 0 0 13 39 1 0 0 0 0 14 16 1 0 0 0 0 14 40 1 0 0 0 0 15 17 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 19 2 0 0 0 0 18 25 1 0 0 0 0 19 20 1 0 0 0 0 19 26 1 0 0 0 0 20 22 2 0 0 0 0 21 23 1 0 0 0 0 21 28 1 0 0 0 0 21 46 1 0 0 0 0 22 24 1 0 0 0 0 22 27 1 0 0 0 0 23 24 1 0 0 0 0 23 49 1 0 0 0 0 25 27 2 0 0 0 0 25 50 1 0 0 0 0 26 29 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 29 32 2 0 0 0 0 29 54 1 0 0 0 0 30 33 1 0 0 0 0 30 55 1 0 0 0 0 31 34 2 0 0 0 0 31 56 1 0 0 0 0 32 36 1 0 0 0 0 32 37 1 0 0 0 0 33 35 2 0 0 0 0 33 59 1 0 0 0 0 34 35 1 0 0 0 0 34 60 1 0 0 0 0 36 61 1 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 37 64 1 0 0 0 0 37 65 1 0 0 0 0 37 66 1 0 0 0 0 M END > 193876 > 1 > 1 179 89 26 93 155 76 44 20 70 142 137 101 56 95 161 131 176 75 23 148 124 66 72 109 118 37 169 55 178 187 54 120 165 186 85 69 104 17 122 45 181 40 154 11 135 174 46 112 156 159 7 132 182 19 123 117 140 27 14 139 151 12 47 125 91 39 136 88 16 53 147 65 98 152 30 110 177 168 138 129 24 10 145 100 158 133 108 172 149 128 51 4 143 107 103 116 82 84 73 180 50 36 61 146 170 25 114 74 171 94 62 21 106 167 111 18 130 67 32 81 2 80 99 77 58 34 119 92 64 49 164 8 87 150 79 141 3 31 68 153 134 71 173 115 9 48 183 97 29 175 5 163 102 166 121 78 52 33 189 6 184 105 15 162 185 83 157 41 113 38 160 60 22 42 96 63 127 43 144 35 90 57 86 59 13 188 126 28 > 50 1 -0.56 10 -0.57 11 -0.53 12 0.28 13 0.28 14 0.28 15 0.28 16 0.56 17 0.28 18 0.08 19 -0.14 2 -0.36 20 0.08 21 0.42 22 0.09 23 0.34 24 0.42 25 -0.15 26 0.28 27 0.08 28 -0.14 29 -0.29 3 -0.68 30 -0.15 31 -0.15 32 -0.28 33 -0.15 34 -0.15 35 0.08 36 0.14 37 0.14 4 -0.68 45 0.4 47 0.4 48 0.4 5 -0.68 50 0.15 53 0.4 54 0.15 55 0.15 56 0.15 57 0.4 58 0.45 59 0.15 6 -0.36 60 0.15 67 0.45 7 -0.68 8 -0.68 9 -0.53 > 7.8 > 21 1 1 acceptor 1 10 acceptor 1 11 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 donor 3 32 36 37 hydrophobe 6 1 12 13 14 15 16 rings 6 18 19 20 22 25 27 rings 6 28 30 31 33 34 35 rings 6 6 20 21 22 23 24 rings > 37 > 7 > 0 > 0 > 0 > 0 > 1 > 120 > 0002F55400000001 > 107.6242 > 106.681 > 10006869 2 18268985380322827055 10439779 11 18335695083490992755 10675989 125 17612023786267613013 10906281 52 18337402577492760221 11646440 116 18341907298486461417 12236239 1 17240479256498210470 12422481 6 17385994023511930103 12788726 201 18338237063821381968 12838862 33 18335691708032067077 13140716 1 18336551633087219765 13402501 40 18202561791741270792 13726171 33 17970370288872907580 14040221 15 15481236496701952697 14394314 77 18268156366659506385 14466204 15 18335139821402144795 14725015 67 17972605665222516827 14840074 17 17967810539830096273 15001296 14 18188494700047563964 15324884 4 17843147997873652310 15361156 5 18200876283371195540 15629462 23 16482775883571354678 20511986 3 18058717006675489621 20554085 129 18411128122206826515 20642791 178 18042140893327686965 21033648 29 18059851822232650018 21298829 104 18269276773350468181 23516275 100 17845069922107665976 23559900 14 18338252496145519774 3383291 50 18337673122405852715 350125 39 18264491685665955862 392239 28 18126002663612435041 4144715 1 18191030212599726026 6086070 43 17703785942598032762 7226269 152 18334579035959396581 > 696.88 15.95 4.33 1.84 0.49 1.33 0.66 -10.15 -0.7 3.48 1.39 -2.63 -0.32 1.74 > 1503.257 > 380 > 2 5 10 $$$$