157009981 -OEChem-03242319483D 75 78 0 1 0 0 0 0 0999 V2000 4.7640 -2.2349 -1.7306 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6086 1.2039 0.5942 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7743 -0.4358 0.1979 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3385 -1.5002 0.0676 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6827 -0.9588 -0.4699 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1680 0.3211 0.2593 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8252 -1.2115 1.0355 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2452 0.8245 0.9173 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3941 -2.1525 1.4609 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0407 1.3734 0.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5180 0.8816 -0.3367 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9998 -1.9860 2.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7570 -2.0510 -0.4418 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3556 -0.0593 -1.1758 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9270 -0.3764 1.6754 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5402 -0.2342 -0.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0764 1.9693 0.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0762 -1.5551 -0.9725 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3254 1.4988 -1.7418 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5230 2.3525 0.3375 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7387 -1.2349 2.6528 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8415 -0.1499 -0.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7356 0.3159 0.5983 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4149 1.1364 0.3063 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8636 -0.1223 0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6052 0.6464 -1.0576 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.6446 1.6505 -0.4752 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2739 -0.3230 -2.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0392 2.7457 0.4093 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7588 0.9275 0.2925 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2823 -1.2617 -2.7371 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0040 -2.2774 -0.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5179 -0.6980 -1.5231 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3753 0.0377 1.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2945 -1.9685 0.3868 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9982 1.6214 0.9057 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0471 0.6131 1.9754 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1343 -1.6765 2.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6645 -3.2116 1.3865 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8181 1.7382 -0.7081 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3521 2.2427 0.8888 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4487 -2.9606 2.2911 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9084 -1.4416 3.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4348 -2.8977 -1.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9363 -2.4267 0.5717 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5566 0.0963 -1.9091 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9185 0.8759 -1.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9942 -0.8511 -1.5824 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4903 0.4201 2.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0207 1.6045 1.6603 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4642 2.8777 0.5824 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7204 2.4106 -1.7023 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8392 0.8055 -2.4353 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2833 1.7752 -2.1982 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8781 3.0207 1.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6184 2.8792 -0.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0939 -2.1591 2.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1571 -1.5066 3.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6168 -0.6847 3.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5263 -0.9861 -0.2476 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3693 1.2978 0.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2823 -1.0770 0.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8708 1.2360 -1.6254 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1148 2.1621 -1.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0279 -0.9455 -1.5638 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7924 0.2565 -2.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2141 3.2485 -0.1055 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7925 3.5046 0.6477 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6655 2.3466 1.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3436 0.2694 -0.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4632 1.6555 0.7117 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3671 0.3367 1.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4861 -0.6976 -3.2334 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7953 -1.8598 -3.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8237 -1.9559 -2.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 24 2 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 14 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 32 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 33 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 34 1 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 7 35 1 0 0 0 0 8 10 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 12 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 19 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 18 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 21 1 0 0 0 0 15 23 1 0 0 0 0 15 49 1 0 0 0 0 16 18 1 0 0 0 0 16 22 2 0 0 0 0 17 20 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 24 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 22 24 1 0 0 0 0 22 60 1 0 0 0 0 23 25 2 0 0 0 0 23 61 1 0 0 0 0 25 26 1 0 0 0 0 25 62 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 63 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 27 64 1 0 0 0 0 28 31 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 30 70 1 0 0 0 0 30 71 1 0 0 0 0 30 72 1 0 0 0 0 31 73 1 0 0 0 0 31 74 1 0 0 0 0 31 75 1 0 0 0 0 M END > 157009981 > 1 > 1 157 65 10 647 316 375 599 606 185 688 111 57 289 442 49 443 689 199 11 656 651 426 303 278 246 582 670 565 417 485 628 391 236 14 654 113 470 106 9 633 137 491 164 276 356 678 173 281 324 134 259 50 559 302 690 621 88 60 103 641 56 313 631 80 329 100 592 260 433 535 525 40 300 23 283 632 198 464 229 389 71 26 34 207 463 270 340 5 18 97 378 117 514 126 380 19 346 253 58 182 452 142 176 531 86 513 152 85 394 61 639 27 33 79 226 493 293 321 611 42 37 488 139 642 123 110 385 89 498 575 561 371 578 245 388 96 87 475 343 131 511 333 28 269 332 357 217 256 244 195 190 607 2 159 658 44 237 261 108 170 437 119 175 614 6 55 299 369 151 155 35 48 83 640 527 212 25 530 38 510 31 266 84 158 20 15 613 17 242 586 4 675 8 > 16 1 -0.57 11 0.14 13 0.06 15 0.14 16 -0.12 18 0.49 2 -0.57 20 0.06 22 -0.14 23 -0.29 24 0.49 25 -0.29 26 0.14 60 0.15 61 0.15 62 0.15 > 6.6 > 10 1 1 acceptor 1 2 acceptor 1 21 hydrophobe 1 31 hydrophobe 3 27 29 30 hydrophobe 4 25 26 27 28 hydrophobe 5 3 4 7 9 12 rings 6 11 16 17 20 22 24 rings 6 3 4 5 6 8 10 rings 6 5 6 11 13 16 18 rings > 31 > 4 > 4 > 1 > 0 > 0 > 1 > -1 > 095BC83D00000001 > 88.8947 > 51.234 > 10 15 15140686877791596343 105312 117 17240195535222065763 10554248 39 18260550026621620182 10835480 77 18411702084086973664 11089746 13 18343017809040276528 11135609 187 17917705816537904934 117089 54 11670621626812588549 12236239 1 16988849362791688542 12403259 415 18114197340693723171 12422481 6 14924213911496941515 13692115 27 16590019224262106651 14681490 219 18342173328608340481 14856354 85 14346088537902719153 14955137 171 9727625107847445819 15142383 8 16008738122661267380 15183329 4 17632293459076780605 15238133 3 16443069417641676830 15461852 350 18059857311448800044 18608769 82 18187936118824118299 20157964 124 18272655627873080798 20511986 3 17561072618898814310 20715895 44 18261115183982515704 21033648 29 17967824863456123875 21150785 3 17275101743152351649 21223535 225 18115863006531883949 21279426 13 18335151846899234171 21774942 28 18272090435683597848 21859007 373 17749381551476925076 23559900 14 17895770512530318122 2838139 119 18411417328230307753 3009799 131 18202563973257590329 335352 9 18272656758351352262 3633792 109 18060144197830764432 4015057 19 18272093845839508777 404807 78 14261061142984250860 4073 2 18335143123905188315 4093350 32 18201439134049310078 4098825 35 18202281395296905335 4169191 19 18261962958977199844 4403749 210 18055631983395816642 465052 167 7997973470809558976 504579 68 16702306741056746348 5326457 24 17346319263157354599 5385378 56 17604144826954243715 59755656 520 17967806172096178667 6004065 56 18059005219875502512 6009941 240 17676489479679581136 6086070 43 17823404054287141505 70634741 139 17489019478826758335 7226269 152 16877656868724623349 > 626.23 19.12 2.46 1.96 7.98 0.13 0.43 10.63 3.97 -0.74 -0.49 2.57 -1.01 1.12 > 1310.668 > 352.9 > 2 5 10 $$$$