10408 -OEChem-12061804013D 55 54 0 1 0 0 0 0 0999 V2000 -7.7621 -1.0447 0.3057 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6398 -0.3016 0.0243 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3119 0.4713 -0.1439 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0656 -0.4055 0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5483 -0.4506 -0.0069 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2481 0.3806 -0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8151 0.6804 -0.1774 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1961 0.0264 -0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7553 0.5103 -0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3129 1.0677 -0.1869 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7151 -1.0033 1.3838 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7273 0.4607 -0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5977 -1.5297 -1.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1103 -0.1815 0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2585 0.8240 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9444 -0.6005 -1.2192 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9847 -0.1477 1.2412 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6200 0.1640 0.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8126 1.0796 0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -1.0701 -0.7576 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2900 0.9407 -1.1356 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2700 1.2858 0.5908 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1063 -1.1873 -0.7474 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0608 -0.9028 0.9918 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5749 -0.9486 0.9709 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2609 1.1361 0.7077 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2425 0.9350 -1.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7301 1.1444 -1.1684 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7368 1.4922 0.5577 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2822 -0.7473 -0.8206 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2928 -0.4571 0.9228 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7376 1.0258 -1.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6547 1.2856 0.6704 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2115 1.8224 0.6031 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1932 1.5978 -1.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9060 -1.7269 1.5144 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6351 -1.5843 1.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6664 -0.2816 2.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4465 1.2735 -0.3001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5038 -2.1374 -1.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7619 -2.2292 -1.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5654 -1.0864 -2.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2601 -0.9362 -0.7023 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1368 -0.7051 1.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2302 1.3482 -0.9626 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1639 1.5626 0.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6749 -0.2125 -2.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9999 -0.8924 -1.2541 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3643 -1.5098 -1.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7763 0.5762 2.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3822 -1.0431 1.4229 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0362 -0.4423 1.3321 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8175 1.5708 -0.9467 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7690 1.8250 0.8272 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7333 0.4995 0.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 2 11 1 0 0 0 0 2 20 1 0 0 0 0 3 4 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 6 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 8 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 14 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 15 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 18 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 19 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 M END > 10408 > 1.2 > 1 74 586 100 521 723 48 182 152 732 193 68 118 3 667 297 284 671 183 61 526 103 300 233 142 58 740 131 382 261 324 5 613 82 59 155 639 467 674 196 127 52 659 158 398 487 670 36 353 168 7 637 81 726 443 482 98 96 75 121 263 267 554 198 111 274 205 250 108 658 163 117 249 633 9 568 128 143 10 77 734 433 459 38 685 345 18 472 151 40 43 204 76 306 480 605 69 218 65 2 303 242 253 110 185 606 604 8 426 265 733 573 53 161 41 28 363 63 6 200 692 107 175 328 37 4 136 23 722 252 394 153 66 70 80 208 260 112 106 227 714 308 50 26 288 712 424 538 17 431 99 512 30 272 350 262 257 12 510 35 13 25 97 351 528 469 337 102 84 628 85 452 44 546 619 22 296 371 497 256 673 442 140 211 612 523 572 486 465 636 700 369 > 4 1 -0.57 15 0.06 18 0.45 19 0.06 > 12 > 4 1 1 acceptor 1 11 hydrophobe 1 13 hydrophobe 3 12 16 17 hydrophobe > 19 > 0 > 2 > 0 > 0 > 0 > 1 > 3 > 000028A800000001 > 20.1835 > 20.297 > 10299344 5 17967532380420009770 106641 1 11674882208367060326 10904742 90 18409728465105567699 11135609 127 17131541860869599216 11315181 36 9295288361530082591 11638347 137 14851599960802410608 13073987 5 15502641660068995693 14123256 10 18334013886892957649 14150022 121 16226040051709027141 14251764 18 17966967223053780507 14251764 46 18410856559639809057 14428016 248 16515694333266396308 15690457 1 9511461108625114932 15716309 27 14851604392860246656 18006028 8 13183021817235201586 20621476 8 18343302552718889932 21150785 3 12823296797294232416 21315763 28 18114180843270814141 22224240 67 16587742057506167098 23035841 295 18410853274607064582 232437 2 17748828523219580851 23521765 1 18341895194688261861 249057 3 17917710235990453004 28498 318 17704076175075707596 33684 2 18410855455838475745 4325135 7 15357697495854695170 5283156 175 18343019970057387122 5758199 1 17530684311823891547 59682541 35 13695874739571764109 59755656 520 17676202506912921626 67123 10 18334576858210309205 8209 1 18413671313717863124 > 385.14 30.36 1.11 0.95 8.84 0.14 0.1 -4.63 0.45 0.62 -0.1 -1.4 0.24 -0.18 > 707.536 > 245 > 2 5 10 $$$$