131753201 -OEChem-03252320123D 52 55 0 1 0 0 0 0 0999 V2000 -0.1263 -2.9454 0.7472 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4037 -1.1165 -0.6983 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0712 -3.4879 -1.5311 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8923 -2.0628 1.6986 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7993 -5.5822 0.6549 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3725 2.0130 0.1607 O 0 3 0 0 0 0 0 0 0 0 0 0 4.7173 -1.4078 -0.6834 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0457 2.9728 0.6115 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9105 2.9639 0.0602 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8666 1.9471 -2.3072 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2635 -3.4992 -0.1225 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3117 -2.0772 0.3995 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0335 -4.0512 0.5899 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8359 -1.7168 0.5171 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3212 -5.1880 -0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6596 -0.2668 -0.4972 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4254 1.1673 -0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9356 -0.6691 -0.5582 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0241 0.2583 -0.2716 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7073 1.5713 0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9784 1.6390 -0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3633 -0.1375 -0.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7214 2.4825 0.3891 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7759 1.5730 -1.2302 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5023 2.1492 1.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3761 0.7764 -0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0555 2.0845 0.3228 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0974 2.0172 -1.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8237 2.5937 1.1452 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6214 2.5277 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3678 3.4712 1.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1553 -4.0905 0.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8705 -1.3971 -0.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2959 -4.3608 1.6095 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6614 -1.0604 1.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0592 -4.8703 -1.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9850 -6.0481 -0.2499 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8561 -3.0737 -1.9287 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8798 -1.1423 2.0125 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2342 -6.3108 0.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1714 -1.6997 -0.8016 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4647 3.5004 0.6691 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3672 1.1838 -2.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8883 2.2031 1.9954 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4184 0.4698 -0.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1627 2.9769 2.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6866 -1.4859 -0.6709 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9059 2.5291 0.5153 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3391 1.5661 -3.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4116 3.7727 1.1761 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3592 2.6981 2.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8144 4.3681 1.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 14 1 0 0 0 0 2 16 1 0 0 0 0 3 11 1 0 0 0 0 3 38 1 0 0 0 0 4 12 1 0 0 0 0 4 39 1 0 0 0 0 5 15 1 0 0 0 0 5 40 1 0 0 0 0 6 17 2 0 0 0 0 6 20 1 0 0 0 0 7 22 1 0 0 0 0 7 47 1 0 0 0 0 8 27 1 0 0 0 0 8 48 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 28 1 0 0 0 0 10 49 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 18 41 1 0 0 0 0 19 20 1 0 0 0 0 19 22 2 0 0 0 0 20 23 2 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 23 42 1 0 0 0 0 24 28 1 0 0 0 0 24 43 1 0 0 0 0 25 29 2 0 0 0 0 25 44 1 0 0 0 0 26 27 2 0 0 0 0 26 45 1 0 0 0 0 28 30 2 0 0 0 0 29 30 1 0 0 0 0 29 46 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 M CHG 1 6 1 M END > 131753201 > 0.8 > 1 48 56 49 66 27 74 85 62 78 55 65 29 58 41 67 69 40 81 59 52 2 45 47 39 33 87 76 54 43 7 77 72 44 14 70 79 21 53 3 51 75 26 16 8 42 28 68 13 32 71 31 80 22 4 50 64 84 15 83 63 23 19 25 38 61 11 57 17 35 30 36 20 86 60 12 5 46 18 34 37 6 82 10 9 73 24 > 43 1 -0.56 10 -0.53 11 0.28 12 0.28 13 0.28 14 0.56 15 0.28 16 0.09 17 0.85 18 -0.18 19 0.03 2 -0.36 20 0.92 21 0.09 22 0.08 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.08 28 0.08 29 -0.15 3 -0.68 30 0.08 31 0.28 38 0.4 39 0.4 4 -0.68 40 0.4 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.45 48 0.45 49 0.45 5 -0.68 6 -0.87 7 -0.53 8 -0.53 9 -0.36 > 6 > 16 1 1 acceptor 1 10 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 7 donor 1 8 donor 1 9 acceptor 5 1 11 12 13 14 rings 6 19 20 22 23 26 27 rings 6 21 24 25 28 29 30 rings 6 6 16 17 18 19 20 rings > 31 > 4 > 0 > 0 > 0 > 0 > 1 > 45 > 07DA64F100000001 > 106.5016 > 81.279 > 10050765 1 18339363080726368224 1100329 8 18193834843513846026 11135609 187 18336530639598891645 11582403 64 16735202969667223197 12236239 1 17703222902192192613 12422481 6 18045818712815398969 12788726 201 18194664089433363986 13140716 1 18410857612476495904 13540713 4 18129954485414069476 13583140 156 16588295086170426820 138480 1 17257371843091803995 140371 6 17976259354844720860 14790565 3 18339645516694500537 15775530 1 18058192607984072478 15927050 60 18340489941645757799 16114785 44 18341050830162115339 16993438 75 18129092493276224502 17138139 8 17840547605723559469 19319366 153 18199746938984957617 20600515 1 17622468432954718594 20642791 13 18266174114248925156 21049683 118 18266437884885685113 21796203 349 17188160906803419139 22182313 1 17987815128138710652 23558518 356 18188775092886934504 23559900 14 18342174424409705788 23845131 108 18335705975722773169 27425 322 18271806774642529885 283562 15 18192704764113064530 3027735 51 18412259562616589383 3178227 256 18050018696371570544 3380486 145 17906179799558524979 350125 39 17979358882857154248 404807 14 14326408104056436964 4058900 60 18122637058567785449 4073 2 18341611551824393648 4258327 124 17895197778367370236 4340502 62 18267318542977765201 4409770 3 18191010412663152831 469060 322 16660360424249751447 5080951 261 17969761142351405528 5104073 3 18337659919929683760 5309563 4 17113257741764539147 550186 72 17834396001012042292 563151 74 17981916063625288577 59755656 520 18410575050430461068 653340 110 18339078314896886706 6669772 16 18194969534912847286 9777508 108 18340204197560868448 > 579.27 10.08 6.91 1.23 8.99 10.68 0.27 -12.72 -0.82 -5.05 -1.38 -1.45 -0.3 0.39 > 1271.115 > 311.9 > 2 5 10 $$$$