25163142 -OEChem-05042412203D 60 63 0 1 0 0 0 0 0999 V2000 -6.2637 -0.1281 -0.2964 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9977 1.9256 -1.1278 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.0213 -1.2803 0.1453 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8505 1.1919 -0.3981 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7005 2.0620 -0.1088 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4069 1.7035 -2.4292 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7865 3.1072 -0.8563 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3611 -0.2287 0.2100 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9057 0.5394 -0.6842 N 0 0 1 0 0 0 0 0 0 0 0 0 -3.6769 -0.6366 -0.1955 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7678 -0.0143 0.6751 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9932 -0.2158 -1.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4701 -0.5266 -1.8468 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4592 -1.3070 0.6093 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9657 1.1218 0.2221 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5481 -1.6164 2.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6108 1.4556 0.6312 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8537 0.7639 0.4469 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7437 -0.4548 0.6202 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8941 -1.6669 0.9735 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2316 -0.7570 -0.7326 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7406 -1.8378 0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7078 1.8431 0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4087 1.5202 -0.3185 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5961 -2.7239 2.5275 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3314 1.7137 1.9732 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9871 2.1012 1.4158 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1853 -1.0047 -1.6355 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1341 -3.1018 -0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9677 2.0365 2.3655 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5991 -2.2696 -1.7278 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0664 -3.3154 -0.9413 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7682 -1.7292 -0.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9038 -0.5633 1.6108 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6153 1.0414 0.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3687 -0.7494 -2.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8341 0.8533 -1.8034 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9117 0.0638 -2.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6228 -1.5930 -2.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4281 -1.0411 0.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6807 -2.2004 0.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3455 -0.7260 2.6993 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5729 -1.9204 2.3453 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3299 0.9315 1.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4929 1.6266 0.2339 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4826 -0.2771 1.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2978 -0.6450 -0.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4906 -1.5580 1.9878 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5309 -2.5595 0.9614 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1678 1.3270 -1.3602 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8032 -3.6503 1.9825 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4436 -2.4383 2.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7048 -2.9258 3.5976 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1199 1.6809 2.7205 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9702 2.4203 1.7433 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7713 -0.2904 -2.3256 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5005 -3.9301 0.5273 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1813 2.2547 3.4078 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7814 -2.4387 -2.4231 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6086 -4.2975 -1.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 2 6 2 0 0 0 0 2 7 2 0 0 0 0 2 9 1 0 0 0 0 2 23 1 0 0 0 0 5 15 2 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 18 1 0 0 0 0 9 21 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 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 14 41 1 0 0 0 0 15 17 1 0 0 0 0 16 25 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 24 2 0 0 0 0 17 26 1 0 0 0 0 18 19 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 22 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 21 28 2 0 0 0 0 22 29 2 0 0 0 0 23 24 1 0 0 0 0 23 27 2 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 30 2 0 0 0 0 26 54 1 0 0 0 0 27 30 1 0 0 0 0 27 55 1 0 0 0 0 28 31 1 0 0 0 0 28 56 1 0 0 0 0 29 32 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 31 32 2 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 M END > 25163142 > 1.2 > 2 685 451 187 386 191 514 441 554 244 202 320 338 524 410 141 349 43 625 543 484 73 242 139 654 277 552 321 102 69 486 383 133 425 361 300 93 299 325 28 247 305 135 289 622 424 126 283 90 567 446 397 418 166 399 109 631 457 563 679 229 681 673 168 22 677 566 485 24 160 161 140 327 185 26 218 540 163 279 535 184 553 20 239 548 14 308 286 100 45 94 88 18 211 326 448 130 260 661 13 56 678 147 214 648 27 237 319 345 114 206 359 423 15 533 665 465 21 499 630 413 398 226 582 269 595 52 132 58 112 17 596 369 157 280 314 491 374 142 59 456 25 404 115 442 215 193 123 106 108 84 19 201 71 136 143 462 205 334 601 101 16 278 162 273 31 421 212 188 181 11 498 68 318 594 29 36 172 107 74 173 402 48 256 61 444 393 171 653 119 150 41 317 65 62 63 439 565 366 295 103 39 77 137 341 249 527 97 50 80 57 99 3 583 116 95 154 4 110 513 288 91 252 301 64 37 605 674 34 198 307 265 556 482 356 35 38 1 10 223 49 336 238 407 525 694 7 196 67 83 422 209 40 428 81 12 6 121 690 87 5 47 267 70 551 > 36 1 1.09 10 0.3 11 0.11 13 0.11 14 0.3 15 0.54 17 0.09 18 0.36 2 1.45 20 0.14 21 0.2 22 -0.14 23 -0.01 24 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.65 30 -0.15 31 -0.15 32 -0.15 4 -0.65 5 -0.57 50 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.65 60 0.15 7 -0.65 8 -0.66 9 -0.69 > 8.6 > 10 1 25 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 5 1 10 11 12 13 rings 6 17 23 24 26 27 30 rings 6 21 22 28 29 31 32 rings 6 9 18 19 20 21 22 rings > 32 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 017FF58600000002 > 85.1594 > 50.805 > 10670039 82 13623801696631327511 11578080 2 17096667559058481462 11828532 37 16661216965688898347 12107698 1 18127132979062513278 12166972 35 18337673014614691934 12596602 18 16056880242950815482 12788726 201 17417827114535087633 13150687 139 18196951066190104412 1361 2 18130498704118515450 14068700 675 17986680268835142598 14251757 17 18113905944289785027 14840074 17 17561357379346269159 14863182 85 17917997157455168246 15119646 104 18273493468729098439 15183329 4 17704357667702168773 15927050 60 17341513508686428856 17349148 13 18411142407310101432 17492 89 17913210858400902558 17857418 61 18131066031017904293 20511986 3 17560504179818926853 20715895 44 18261111850787382531 20764821 26 18267303312311492371 20775530 9 18052547573348005382 21285901 2 18187364298697795653 21315763 178 17988918981424177437 21716022 299 16517913027846606904 23559900 14 18262237832288060784 238 59 18128540551218526222 27425 322 16009598034700344392 3004659 81 18411986844866698700 3411729 13 16342562041702794200 376196 1 16447019030686611588 392239 28 17488155185736364522 4098825 35 18259702289955600893 460360 51 18127992827351716865 46194498 28 17967248715194991460 463206 1 18059285573707525823 513532 50 14923943453606710418 57527295 17 18130508630373063657 6669772 16 17968651730654830690 70251023 43 17701562622538343110 > 626.94 13.31 3.43 2.08 18.6 0.77 0.48 2.16 -2.85 -3.66 0.33 -0.08 0.17 -0.09 > 1313.396 > 354.1 > 2 5 10 $$$$