60870 -OEChem-04242421293D 50 53 0 1 0 0 0 0 0999 V2000 3.1225 0.1085 0.7487 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5902 -1.6079 -1.7370 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0107 1.6904 2.2836 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0852 2.5928 -2.0434 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6418 -0.6332 0.8716 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0489 0.9989 -0.6728 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5449 -1.3400 0.2957 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0232 2.5582 0.1371 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6919 1.3550 -0.5039 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5585 2.3160 0.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6405 -0.1835 -0.3254 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4977 1.3163 -0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1374 1.8687 0.8736 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3318 -0.8228 -0.6806 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5509 1.6358 1.1247 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1618 1.7713 1.6093 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3699 2.6409 -0.5811 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9946 1.7367 -1.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1938 1.5462 1.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7255 2.4160 -0.3414 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7816 -0.9706 -1.9093 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5208 -1.7946 -0.3905 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8215 0.0905 0.3274 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1594 -0.6207 -3.2828 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3361 -2.4612 0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6452 -2.8685 -0.8341 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1579 -2.7074 1.4387 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7947 -3.5166 -0.3821 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9915 -3.3554 1.8907 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9678 -3.7601 0.9803 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5292 2.8677 1.0621 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1091 3.4338 -0.5214 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0610 0.8821 -1.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0441 -0.6826 0.5644 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3656 -0.3397 -1.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2208 1.8479 -0.9590 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4806 1.7228 0.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8826 1.5266 2.3837 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0592 3.0707 -1.5292 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4953 1.1162 2.8006 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4196 2.7123 -1.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9861 1.1372 -1.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8957 0.1886 -3.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2874 -0.2886 -3.8549 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5938 -1.4865 -3.7914 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5483 -2.6961 -1.9031 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9043 -2.4000 2.1674 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5559 -3.8305 -1.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1273 -3.5440 2.9517 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8635 -4.2633 1.3324 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 23 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 3 15 2 0 0 0 0 4 18 2 0 0 0 0 5 23 2 0 0 0 0 6 18 1 0 0 0 0 6 23 1 0 0 0 0 6 42 1 0 0 0 0 7 14 1 0 0 0 0 7 22 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 18 1 0 0 0 0 9 33 1 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 15 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 15 1 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 14 21 2 0 0 0 0 16 19 1 0 0 0 0 16 38 1 0 0 0 0 17 20 2 0 0 0 0 17 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 46 1 0 0 0 0 27 29 2 0 0 0 0 27 47 1 0 0 0 0 28 30 2 0 0 0 0 28 48 1 0 0 0 0 29 30 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 M END > 60870 > 1.2 > 1 91 26 71 42 532 2 355 434 133 339 554 302 261 25 9 439 175 216 92 277 68 96 242 54 59 204 362 477 80 495 3 535 166 122 267 330 6 167 195 247 119 180 23 387 30 40 538 105 43 571 53 112 73 442 134 36 511 19 412 137 123 88 548 62 527 184 316 223 66 164 18 45 4 294 321 193 189 425 15 393 207 49 338 206 284 20 380 72 293 131 546 394 359 56 162 28 476 99 449 70 248 481 564 121 21 325 515 86 352 309 443 67 197 363 346 144 127 118 271 183 171 196 101 111 17 427 90 24 404 265 95 314 405 547 117 16 158 399 432 44 458 384 172 85 514 518 332 224 326 361 440 63 219 39 194 178 553 145 148 139 51 190 400 110 109 143 128 153 41 157 369 35 13 388 239 7 5 234 200 34 403 76 138 534 484 124 65 8 12 479 258 75 287 468 104 496 480 212 107 > 40 1 -0.37 10 -0.14 11 0.18 12 0.06 13 0.09 14 0.05 15 0.42 16 -0.15 17 -0.15 18 0.57 19 -0.15 2 -0.28 20 -0.15 21 -0.04 22 0.43 23 0.77 24 0.18 25 0.05 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.37 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 6 -0.49 7 -0.57 8 0.14 9 0.29 > 7.6 > 7 1 3 acceptor 1 4 acceptor 1 6 donor 5 1 6 9 18 23 rings 5 2 7 14 21 22 rings 6 10 13 16 17 19 20 rings 6 25 26 27 28 29 30 rings > 30 > 0 > 1 > 0 > 0 > 0 > 1 > 6 > 0000EDC600000001 > 59.3954 > 35.523 > 11578080 2 17749941156267845719 12156800 1 17036196652755630451 12422481 6 17906424668808612530 12788726 201 18129114457781693560 13122387 1 17331962720847912962 133893 2 18116412787877769331 13642711 20 16878216481034794496 14117953 113 16611104136939058884 14251757 5 17758976096188953860 15274700 242 18262516013520786632 16112460 7 18412825811532097376 16120349 306 18412537696181973760 17138139 8 18129367353707789526 20764821 26 18267047019265653966 20775438 99 16185759786079895790 3027735 51 18412257328874210604 3298306 158 18264776471292363664 338550 245 18337393730213512564 3411729 13 17982198655187844785 354706 35 17480286208106501644 392239 28 18264507233447691235 437795 70 17984725333087900118 463206 1 18411420566524483272 469060 322 18113341903303628013 474 4 18334854996055972978 5282940 2 18339364063260613547 6287921 2 16910881691838312763 > 587.8 8.94 4.76 2.12 4.93 3.03 0.74 -3.58 1.5 2.38 -0.81 -1.41 0.12 -2.82 > 1271.083 > 323.6 > 2 5 10 $$$$