157010021 -OEChem-03242319043D 69 74 0 1 0 0 0 0 0999 V2000 2.8293 -0.9299 -0.2806 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5343 0.6524 -0.7818 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1823 1.3876 0.1740 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2478 -0.0195 0.6507 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6551 1.1681 -0.2699 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7769 -0.1839 0.8287 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6850 -0.2647 -0.8238 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4049 -0.9659 -0.3734 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6069 0.2999 -0.3888 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6601 1.8156 -1.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7541 1.1344 0.8026 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1669 1.7117 -0.8271 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7164 0.0720 0.2447 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1607 0.1836 -0.1166 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0337 2.4356 1.2869 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1407 -1.6283 1.2165 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5950 -0.5469 1.3377 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4034 2.4937 1.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5013 -1.1964 0.4612 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9308 0.3615 -1.4581 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5890 -1.9722 1.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6449 1.2579 0.8923 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5911 -1.5435 0.7488 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4397 0.1121 -1.3395 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3798 -0.8954 -0.3921 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4165 -0.2792 -1.4066 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8662 -1.6772 0.3033 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7611 -1.0819 -0.4963 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3122 -1.9014 -1.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2186 -0.2260 1.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9304 1.8798 -1.0593 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0492 0.4481 1.6842 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7710 -0.2776 -1.9159 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2472 -1.1168 -1.2398 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6088 -1.9485 0.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3782 -0.3757 -1.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4062 1.2069 -1.9328 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4111 2.8484 -1.3321 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3344 0.7635 1.7459 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4628 2.4600 -0.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6677 1.9883 -1.7612 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5825 2.1539 2.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0082 2.5697 1.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4029 3.4116 0.9542 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8359 -1.8038 2.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5887 -2.3491 0.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9789 -1.0617 2.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1629 0.2371 1.8524 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7787 2.9413 0.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2439 2.4045 1.7454 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6939 3.1996 1.4894 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5239 -0.3357 -2.2043 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7842 1.3681 -1.8662 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8767 -2.9496 1.4528 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6891 1.1081 1.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5865 2.2646 0.4658 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0586 1.2493 1.8163 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2736 -1.8893 1.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0533 -2.4270 0.3824 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8537 -0.0318 -2.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9383 0.9910 -0.9147 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9869 -0.0878 0.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9777 0.2687 -2.1712 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8291 -1.0458 -1.9260 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1650 -2.5656 0.8531 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7690 -1.4826 -0.5553 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7516 -2.7301 -1.5039 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0146 -2.3207 -0.3302 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8964 -1.4229 -1.8511 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 13 1 0 0 0 0 2 13 1 0 0 0 0 2 26 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 10 1 0 0 0 0 3 15 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 30 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 31 1 0 0 0 0 6 9 1 0 0 0 0 6 16 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 36 1 0 0 0 0 10 12 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 13 1 0 0 0 0 11 18 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 17 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 14 22 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 21 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 23 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 21 2 0 0 0 0 19 27 1 0 0 0 0 20 24 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 25 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 28 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 25 26 1 0 0 0 0 25 29 1 0 0 0 0 25 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 28 2 0 0 0 0 27 65 1 0 0 0 0 28 66 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 M END > 157010021 > 0.8 > 1 5 8 9 10 2 7 6 3 4 > 15 1 -0.56 13 0.56 14 0.14 16 0.14 19 -0.14 2 -0.56 21 -0.29 24 0.14 26 0.28 27 -0.15 28 -0.29 54 0.15 65 0.15 66 0.15 7 0.28 > 2.6 > 8 1 1 acceptor 1 2 acceptor 5 1 5 7 11 13 rings 5 3 4 5 7 8 rings 6 14 19 20 24 27 28 rings 6 2 13 17 23 25 26 rings 6 3 4 6 9 10 12 rings 6 6 9 14 16 19 21 rings > 29 > 6 > 4 > 0 > 0 > 0 > 1 > -1 > 095BC86500000001 > 91.2107 > 41.249 > 10 15 11312052149871839070 10076449 9 18060144224460411518 10366900 7 18408889525085367578 11045977 3 18409728495080102817 11315181 36 18410015446620040289 11524674 6 17632577154161869519 117089 54 18055079749144427126 11719270 70 18342172246023471846 11796584 16 17822292405277414370 11963148 33 18409441496924415862 12011746 2 18334009502063456591 12166972 35 18409452517762192985 12236239 1 15502369037204400985 12403259 118 15482684476195214795 12516196 113 18130787875549708160 12596602 18 15123505926133672615 12616971 3 16988841713354792021 12760667 363 18341897367904680080 12788726 201 17531524283095093888 12916748 109 11887959868947535850 12954195 1 18334573495836823317 13288520 33 18335140895365339487 13402501 40 18408323293629661103 13544592 145 18334572486276487001 13668630 136 18413109459023625334 13685833 64 18272371983537023922 13782708 43 18342457053725446815 13862211 1 18202565064368888542 13914758 101 17560803200285758641 14068700 675 18408042897022161660 14294032 229 16806995551934224925 14386348 63 18335700581080292789 14849402 71 14548438272939200954 15082195 135 17896330279997532292 15131766 46 16627687431235408889 15183329 4 17894910706847162354 15510800 12 18271538532343967894 1577012 14 14707197817587617879 15788980 27 17346883355656140633 17349148 13 18130793373186845009 17844677 252 17917715707604962001 17857418 61 18186795864203096866 18222031 100 18060703905305559664 18681886 176 17822012047107816076 19377110 9 13758357756316640950 19489759 90 18343866602405472011 200 152 17917994983890323529 20028762 73 17846498136535697622 2026 5 18056486041907218886 20511986 3 17385996304371380258 21033650 10 16950841402151920741 21150785 3 16370728127770393158 21236236 1 18410294675471624209 21267235 1 18413394236866804327 21279426 13 18334283271874379205 21682296 61 18131357375402134990 2215653 11 18407755949829451647 23198884 109 14706924034591495983 23522609 53 18120406248401804588 23559900 14 18260828241301654952 23569943 247 18267585706606754003 293599 30 7925910378907374344 3004659 81 17894910733144285322 335352 9 18113897161645855391 3383291 50 18341610434183792307 4015057 19 18129654326838945929 4073 2 17896604071097583634 4340502 62 13183024020970227324 437815 12 18342740710761691744 44062 13 18261956374797577419 465052 167 18201442489035752006 504579 68 17458637700830190678 5104073 3 18272371992338306825 5283173 99 18113329787433312877 59755656 215 18260266326346019058 7495541 125 18411138048145240232 86090 222 17560257850955992606 9962374 69 17845641655837392254 > 585.07 17.23 2.22 1.36 4.78 0.57 -0.05 -9.59 -4.32 0.46 0.54 0.06 0.08 1.32 > 1267.984 > 318.6 > 2 5 10 $$$$