10069970 -OEChem-04232410033D 51 54 0 1 0 0 0 0 0999 V2000 3.7440 -1.7131 1.7967 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8169 3.9600 1.8035 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4932 -0.3336 -1.9376 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8128 1.3176 0.2392 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2695 -2.6359 -0.5710 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7657 -0.2138 -0.5166 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2885 0.1903 -0.4346 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8008 0.7867 0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5617 -1.6174 0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 0.5810 -0.1217 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3087 -0.8437 -0.9115 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2698 1.9283 0.6737 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5348 1.5181 0.3838 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3669 2.8643 1.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9948 2.6584 1.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6665 0.9112 -2.5774 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2155 0.1326 -0.4364 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7033 0.1023 -0.5388 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3862 -3.3832 1.6433 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1634 -3.6886 0.3169 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8616 -0.5300 0.3889 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4601 -0.4934 0.4706 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5049 0.0463 -0.7322 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3359 0.6689 -1.6413 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7275 0.6419 -1.7387 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6389 -1.1253 1.3958 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9065 0.0096 -0.8138 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0305 -1.1528 1.2983 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6629 -0.5866 0.1956 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5018 1.1374 -0.9416 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5483 0.3750 0.6174 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1172 -0.3219 -0.6348 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2817 -1.7548 -0.3074 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1319 -1.1149 -1.9565 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3203 -0.4310 -0.8376 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3233 2.1407 0.8143 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2954 3.3899 1.4271 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1295 0.8454 -3.5309 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7132 1.0700 -2.8542 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2664 1.7947 -2.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8830 -0.7598 0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8043 0.1020 -1.4545 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3567 -4.0401 2.5008 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9178 -4.6728 -0.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9567 -0.9317 1.3309 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7582 1.1384 -2.4331 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2007 1.0916 -2.6092 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1660 -1.5741 2.2669 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4222 0.4462 -1.6666 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6200 -1.6166 2.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7462 -0.6083 0.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 19 1 0 0 0 0 2 14 1 0 0 0 0 3 6 1 0 0 0 0 3 16 1 0 0 0 0 4 13 1 0 0 0 0 4 17 1 0 0 0 0 5 9 2 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 11 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 10 13 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 14 2 0 0 0 0 12 36 1 0 0 0 0 13 15 2 0 0 0 0 14 15 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 18 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 22 2 0 0 0 0 18 24 1 0 0 0 0 19 20 2 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 26 2 0 0 0 0 22 45 1 0 0 0 0 23 25 1 0 0 0 0 23 27 2 0 0 0 0 24 25 2 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 28 1 0 0 0 0 26 48 1 0 0 0 0 27 29 1 0 0 0 0 27 49 1 0 0 0 0 28 29 2 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 M END > 10069970 > 1 > 3 838 28 212 549 354 327 691 503 491 383 46 789 447 189 707 35 220 633 174 301 76 771 328 834 238 644 899 224 724 280 411 745 302 66 443 831 77 801 60 459 645 478 306 304 37 364 13 359 429 782 350 141 59 63 712 227 201 98 837 561 19 836 559 840 111 637 243 303 497 413 57 759 399 594 828 414 498 367 129 48 341 274 721 315 508 178 187 321 647 108 162 615 442 62 466 54 128 677 554 101 456 680 342 7 619 728 157 348 4 138 629 486 21 181 576 422 120 493 550 795 81 34 268 856 609 415 180 720 154 24 32 56 179 12 470 326 161 754 825 756 49 835 53 188 873 261 340 222 216 22 316 166 9 127 824 29 241 659 818 50 510 106 353 595 25 33 289 732 67 697 788 96 895 821 772 18 284 494 264 295 526 577 669 226 362 142 105 124 802 159 397 487 52 75 121 425 813 877 95 604 182 351 191 319 798 213 465 207 172 903 145 235 416 164 430 234 424 115 17 307 40 628 638 92 208 472 61 823 692 14 5 569 661 225 45 329 570 314 217 200 444 355 767 51 878 1 91 247 11 155 168 290 336 78 468 93 421 2 730 451 769 252 8 690 843 94 854 41 88 184 69 194 778 89 119 667 393 324 892 530 608 87 558 107 726 10 296 130 26 > 37 1 -0.08 10 -0.15 12 -0.15 13 0.08 14 0.19 15 -0.15 16 0.28 17 0.42 18 -0.14 19 -0.11 2 -0.19 20 0.08 22 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.56 32 0.15 36 0.15 37 0.15 4 -0.36 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 6 0.6 8 -0.14 9 0.2 > 7 > 8 1 11 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 5 1 5 9 19 20 rings 6 18 21 22 23 24 25 rings 6 21 23 26 27 28 29 rings 6 8 10 12 13 14 15 rings > 29 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 0099A7D200000003 > 99.5631 > 40.631 > 10673678 19 17532953785929517572 11135609 127 17677618725149916772 12236239 1 16845576457069226693 12553582 1 18201710722470098462 12616971 3 17561078138259136269 12730499 353 18334857255329557280 13533116 47 18411418419299304499 13617811 41 16588021334377753719 13782708 43 18333726919486798031 13955234 65 18270108127792668776 14910302 57 17676478437640299023 15183329 4 17822010883219015105 15352257 5 18186523224586251547 15439362 3 18051413169886627140 15537594 2 18343298167183312767 15799311 1 18187945962340592435 17134984 74 17894916213438717978 17492 89 18050568439707348742 17844677 252 18272090513578480253 17909252 39 18335135367104470945 18608769 82 18041283270073947123 19319366 153 18335421279489682630 20369508 70 18341887489849313692 21033650 10 16009590140766966645 21315759 148 18260830453832188113 21421861 104 18201990054179221560 21623969 137 18408324376003754175 21703447 108 18273207612448754136 22033318 11 17701847435279403025 2303208 19 18260550056886681841 23559900 14 17894627046612721893 23569914 152 17400319428173249479 239999 70 18131072675348051124 25222932 49 18341328997803434126 3004659 81 18040997293807953714 3178227 256 18411132580873509936 345986 75 17846777360780174953 34797466 226 16805327704125719271 394071 54 17917984010095953896 404807 78 17605008064094755522 4073 2 18194400215870481275 437795 51 18408888472929214658 439807 62 17822291249894138771 4435113 14 17896056407366266771 46194498 28 17603587439194272580 70251023 43 18058743386390631358 8863177 126 18336267954813495715 9831232 110 18113619028227962855 9841814 1 18201995521693629760 9962374 69 17846489374743728693 > 576.66 18.16 3.33 1.81 31.02 0.84 -0.32 7.22 -1.48 -6.11 2.15 -1.01 -0.59 1.33 > 1254.276 > 321.3 > 2 5 10 $$$$