4160965 -OEChem-06201308063D 49 51 0 0 0 0 0 0 0999 V2000 3.7815 0.6050 1.1286 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3596 -0.0651 -3.3182 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0382 -0.3269 -0.6212 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3382 1.7057 -1.6746 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9601 -1.1944 1.4028 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9602 -1.7870 -0.6224 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5728 0.2550 0.6111 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4275 -2.2757 -0.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8656 0.4337 -1.7794 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0645 0.1095 0.7002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8034 -2.5143 0.9933 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3225 -2.4841 -1.3661 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9971 -3.1798 0.2303 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0929 -2.9679 1.2711 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6119 -2.9378 -1.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7151 2.1808 -0.8537 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8976 1.0884 0.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6267 -1.0016 1.2913 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6222 1.2768 -0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8118 3.5371 -0.5964 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3756 -3.6649 0.5273 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7723 3.1077 0.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6590 1.7440 0.4787 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8485 4.0042 0.2116 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2751 0.9258 0.2847 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7517 -0.2231 0.8951 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8687 3.6487 1.6089 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2730 -2.1949 -1.5888 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6561 -2.2270 0.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3339 1.3215 0.6664 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0799 -0.2076 1.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1078 -2.3565 1.8126 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0365 -2.3028 -2.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6837 2.3848 -2.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3807 -3.1542 2.3023 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3067 -3.1006 -1.9079 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4946 1.9782 -0.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0253 -1.7868 1.7366 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5725 0.2229 -0.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0961 4.2420 -1.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0928 -3.2947 -0.2132 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7160 -3.3112 1.5065 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3985 -4.7590 0.5218 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9206 5.0700 0.4115 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9543 1.6744 -0.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8180 -0.3975 0.9946 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8058 4.7375 1.7136 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8121 3.2243 2.6167 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8471 3.4231 1.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 9 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 4 9 1 0 0 0 0 4 16 1 0 0 0 0 4 34 1 0 0 0 0 5 18 1 0 0 0 0 5 26 2 0 0 0 0 6 8 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 10 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 10 17 1 0 0 0 0 10 18 2 0 0 0 0 11 14 1 0 0 0 0 11 32 1 0 0 0 0 12 15 2 0 0 0 0 12 33 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 13 21 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 25 2 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 19 23 1 0 0 0 0 19 39 1 0 0 0 0 20 24 2 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 22 27 1 0 0 0 0 24 44 1 0 0 0 0 25 26 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 M END > 4160965 > 1 > 1 737 285 301 397 93 745 88 271 430 801 768 115 356 579 137 249 714 29 154 314 370 297 542 636 21 334 466 179 261 589 645 331 740 340 692 298 607 266 399 352 280 27 11 664 183 834 629 37 248 712 256 561 90 38 480 260 746 240 85 70 30 425 725 700 628 419 307 76 800 166 529 58 798 461 234 526 231 785 346 493 242 398 619 306 784 132 160 17 169 568 53 400 540 147 508 121 268 432 39 177 410 475 717 497 189 593 803 632 194 345 349 559 133 786 68 605 808 393 14 163 220 402 161 278 576 89 173 233 479 128 759 122 55 258 237 250 484 513 322 583 142 446 279 43 409 699 355 500 60 222 156 48 19 205 665 4 125 87 253 323 65 330 433 495 444 190 184 387 816 123 82 118 324 203 376 73 171 691 15 613 554 255 200 469 187 104 134 83 196 325 517 59 696 50 102 225 247 727 459 109 797 165 71 344 99 328 381 598 227 420 335 158 181 206 821 151 360 243 215 835 66 2 41 129 622 18 101 52 213 264 310 9 3 112 688 435 478 20 67 726 443 197 379 702 24 218 372 106 105 46 214 84 12 103 153 31 515 107 180 126 150 707 318 353 742 63 232 140 390 414 382 32 489 534 637 35 217 474 757 199 762 72 829 136 23 172 418 224 679 13 749 155 28 64 485 22 5 776 47 78 42 775 > 39 1 -0.18 10 -0.14 11 -0.15 12 -0.15 13 -0.14 14 -0.15 15 -0.15 16 0.12 17 -0.15 18 0.16 19 -0.15 2 -0.38 20 -0.15 21 0.14 22 -0.14 23 0.18 24 -0.15 25 -0.15 26 0.16 27 0.14 3 -0.66 32 0.15 33 0.15 34 0.37 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.55 40 0.15 44 0.15 45 0.15 46 0.15 5 -0.62 6 0.44 7 0.44 8 -0.14 9 0.5 > 7 > 6 1 2 acceptor 1 4 donor 1 5 acceptor 6 16 19 20 22 23 24 rings 6 5 10 17 18 25 26 rings 6 8 11 12 13 14 15 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 003F7DC500000001 > 96.844 > 30.446 > 11370993 70 18194966476800881553 11552529 35 16752674591874687248 11578080 2 17677330494400269149 11582403 64 17487907919604564461 12156800 1 14782965309675527776 12422481 6 18195500685197032122 12788726 201 17327733999021790021 12839892 36 17902800996221072595 13140716 1 18194400219754193000 133893 2 18196340754497581871 14363568 33 18411974742366055960 14787075 74 17896334523335594746 14955137 171 18198910214815091062 15420108 30 18130215047477721110 15775530 1 17750775693666375461 15927050 60 18197504137053664398 15968369 153 17912904116584724280 17980427 23 17700978734977900121 20600515 1 17759260500211911495 21041028 32 18123747556921377302 2132832 1 18057892342742180865 21756936 100 17696475461436260588 21859007 373 17458894931096161085 23419403 2 18042392552641038965 23558518 356 17908985748752792070 23559900 14 18041571269395649783 244849 19 18041544859694631445 3411729 13 18411425020136472227 5104073 3 18267607775076226771 5171179 24 18263910056709736893 5265222 85 17975147731837302188 57527358 35 15983681459592533160 5895379 119 16840538284110779721 6443956 14 18335991865224562153 69474 34 18266457611897165391 > 546.42 8.86 5.51 1.97 11.18 1.41 1.55 -0.94 -5.48 -9.39 -0.93 0.76 -0.13 1.22 > 1148.962 > 311.9 > 2 5 10 $$$$