54715992 -OEChem-05072407193D 49 52 0 0 0 0 0 0 0999 V2000 1.6195 3.1822 1.3791 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4172 -1.5683 1.0604 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5079 -0.3141 0.5641 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0742 0.9687 0.4762 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6546 0.7719 1.2069 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8548 -0.4789 0.9221 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0954 0.5476 1.5682 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4413 1.1983 -0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0351 1.9618 1.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3441 2.0634 0.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2712 -1.5195 0.3396 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6915 1.3046 -1.4077 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9395 0.2015 0.3747 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4911 1.3095 0.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3744 -1.8062 1.1438 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9053 -2.3970 -0.6809 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9914 1.5223 -1.8642 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5913 1.1907 -2.4136 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6434 -1.0023 0.3436 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0193 1.0841 -0.7023 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7911 1.5272 0.4156 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0413 1.6336 -0.9525 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1117 -2.9704 0.9273 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6425 -3.5611 -0.8975 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7457 -3.8479 -0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4273 -1.3236 -0.7646 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8030 0.7629 -1.8105 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5071 -0.4408 -1.8417 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1679 -0.2256 2.3439 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5205 1.4482 2.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7775 3.0546 0.6341 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3144 1.2385 1.9427 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6531 -1.1583 1.9694 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0535 -2.1833 -1.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2051 1.6077 -2.9263 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8419 1.9738 -2.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1103 0.2098 -2.3589 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9657 1.3053 -3.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5909 -1.7001 1.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4880 2.0316 -0.6936 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6082 1.6157 1.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0536 1.8033 -1.3076 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9653 -3.1981 1.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3586 -4.2436 -1.6932 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9695 3.8951 1.2636 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3187 -4.7552 -0.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9755 -2.2608 -0.7889 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8672 1.4512 -2.6483 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1178 -0.6905 -2.7044 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 45 1 0 0 0 0 2 6 2 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 11 1 0 0 0 0 4 8 1 0 0 0 0 4 10 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 2 0 0 0 0 7 13 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 12 1 0 0 0 0 8 14 2 0 0 0 0 9 10 1 0 0 0 0 10 31 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 14 32 1 0 0 0 0 15 23 1 0 0 0 0 15 33 1 0 0 0 0 16 24 2 0 0 0 0 16 34 1 0 0 0 0 17 22 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 26 1 0 0 0 0 19 39 1 0 0 0 0 20 27 2 0 0 0 0 20 40 1 0 0 0 0 21 22 2 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 25 2 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 25 46 1 0 0 0 0 26 28 2 0 0 0 0 26 47 1 0 0 0 0 27 28 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 M END > 54715992 > 0.8 > 1 9 7 6 12 11 8 5 10 2 3 4 > 44 1 -0.53 10 -0.15 11 0.12 12 -0.14 13 -0.14 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.14 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.29 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 39 0.15 4 0.08 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.45 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.12 6 0.62 7 0.28 8 0.03 9 0.08 > 4 > 6 1 1 donor 1 2 acceptor 6 11 15 16 23 24 25 rings 6 13 19 20 26 27 28 rings 6 3 4 5 6 9 10 rings 6 8 12 14 17 21 22 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0342E65800000001 > 106.1841 > 30.448 > 10165383 225 18262242110476446661 105312 117 18334572395886917229 11578080 2 18266177416989962276 11991303 11 18186235131001744663 12422481 6 18193574457222016531 12616971 3 16950557784128421472 12643181 29 18341054017687608574 12714826 92 18338239383172111778 13135754 10 18189904282733788995 13140716 1 18266436871363093304 13149001 5 18270385183189957121 13540713 4 18198051676210682408 13690498 29 18266752465686622750 13911987 19 18263640676260659469 14251757 5 18410016541361953590 14790565 3 18125449609227097969 14840074 17 17458069244322111397 15163728 17 17754170886699490397 17492 54 18042383804341484431 1813 80 17827637268438195503 19319366 153 17968091963383277218 21307412 95 17988094296264179334 21344244 181 17987779930808003599 21781051 124 18334019376225048939 22182313 1 18127399262554697264 22907989 373 18261102032518219367 23227448 37 17603594035942187684 23559900 14 18343584058367435904 23566358 2 18125156289115401120 23569914 2 14925880891515273228 23569943 247 17344071762537705087 3298306 158 18338790101016437015 340366 18 18261117357293866788 350125 39 18336551616091739659 3729539 64 18122626050518749894 4058900 60 18046910373311788537 4098825 35 18113628898020293254 44062 13 18409172121165022190 57527293 21 17459195088763709097 613672 6 17846225419597988238 70251023 43 17979352285301824835 7237137 82 18335430118083289598 7399639 24 17407946056702166192 > 559.51 10.73 3.74 1.85 10.03 3.47 0.76 -1.48 4.48 -4.14 -0.15 0.44 -0.7 1.23 > 1236.344 > 298 > 2 5 10 $$$$