92748 -OEChem-09232116253D 60 63 0 1 0 0 0 0 0999 V2000 -0.1207 1.9380 1.4210 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1792 -0.3133 -1.9163 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4235 0.3510 -1.9352 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3988 -0.4270 0.4653 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8472 2.1021 -0.5362 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0709 0.2519 -0.1209 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4237 -1.0717 0.4094 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9859 -1.2036 -0.1867 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9238 -0.0320 0.1798 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5695 0.4053 0.3575 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3373 -0.8641 -0.1414 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1517 1.4955 0.0724 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3011 1.2571 -0.3944 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2265 -0.5251 -0.5083 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2764 -2.3008 0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8143 -2.4406 0.1507 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7439 -2.1528 0.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2582 -2.0432 -0.2193 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2248 1.6468 -0.3088 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8567 -0.7935 0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1629 0.1062 1.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6821 0.5551 1.8973 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7384 1.7349 -0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4705 0.4666 -0.5132 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4726 0.1822 -0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5197 1.6749 -0.3163 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1226 0.1303 -1.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3523 -1.0374 1.5003 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8559 -1.2159 -1.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2033 -0.9226 -1.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5424 2.3257 -0.5287 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2936 1.2165 -1.4904 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8979 2.1288 -0.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8709 -3.1944 0.5372 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2179 -2.4836 -1.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4897 -3.3193 -0.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7460 -2.6898 1.2157 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2963 -3.0210 0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8464 -2.1756 1.5288 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9150 -2.3177 0.6131 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5854 -2.6128 -1.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0330 1.6265 -1.3897 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7689 2.5702 0.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3241 -1.6787 -0.3534 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0822 -0.8347 1.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7567 -0.7188 2.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7012 1.0305 1.9426 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2373 0.1271 2.2873 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0740 -0.1724 2.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3795 1.5507 2.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7082 0.4277 2.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9440 1.9371 0.9767 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1212 2.5907 -0.6499 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5263 0.5420 -0.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7246 2.6959 1.4961 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9338 -0.7751 -2.3204 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1321 2.2008 0.5584 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9395 1.9542 -1.1982 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9334 -0.4389 -2.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1541 1.6917 -1.3627 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 55 1 0 0 0 0 2 14 1 0 0 0 0 2 56 1 0 0 0 0 3 24 1 0 0 0 0 3 59 1 0 0 0 0 4 25 2 0 0 0 0 5 26 1 0 0 0 0 5 60 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 6 27 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 8 29 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 21 1 0 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 10 22 1 0 0 0 0 11 17 1 0 0 0 0 11 20 1 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 18 1 0 0 0 0 14 25 1 0 0 0 0 15 17 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 18 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 23 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 24 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 25 26 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 M END > 92748 > 0.8 > 1 2 > 14 1 -0.68 12 0.28 14 0.34 2 -0.68 24 0.28 25 0.45 26 0.34 3 -0.68 4 -0.57 5 -0.68 55 0.4 56 0.4 59 0.4 60 0.4 > 4.2 > 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 5 donor 5 8 9 14 16 18 rings 6 10 11 19 20 23 24 rings 6 6 7 10 11 15 17 rings 6 6 7 8 9 12 13 rings > 26 > 9 > 0 > 0 > 0 > 0 > 1 > 3 > 00016A4C00000001 > 93.6376 > 66.065 > 10366900 7 17489587874239210490 10411042 1 17328589930249585674 10498660 4 18410581681928063412 10906281 52 18130523963168894465 11961588 58 18187072975635173385 12011746 2 18272086093391929279 12236239 1 17676203585102232162 12403814 3 17603585222869691583 12788726 201 17703231689599731281 13140716 1 18267031724322513184 13224815 77 18272093772751289130 14528608 73 18412827997221648596 14787075 74 18343581858378549720 14790565 3 18410296903984787297 15196674 1 18410294687850052427 15238133 3 15068622634785851823 15375358 24 18410014325222301234 15788980 27 16660364779103905246 1601671 61 18407758131577821109 16752209 62 18264768766505669449 16945 1 18336276677359005530 17349148 13 18131069303793260411 17980427 23 17386572513173584324 18608769 82 18335986480269477235 19862831 5 18341612594883845751 200 152 17846775196586057915 20511986 3 18115012095810211454 20715895 44 18117554033528856437 21267235 1 18411147917442315050 21421861 104 17750504088614500178 21857420 4 12703887248752698005 23227448 37 18336267945785347605 23402539 116 18343014480334873870 23558518 356 17697331615551936153 23559900 14 18342176605931845322 296302 2 18040716961228798595 3004659 81 18262237707939860838 3298306 158 17626663061657870760 335352 9 18409167693544240254 34797466 226 17775015629991605436 34934 24 18408884048838852946 350125 39 18339085994746720339 4340502 62 16732988608856019403 465052 167 10015578436800997189 474 4 17458635565993586628 5104073 3 18261117339607725667 5283173 99 18336824199985682437 542803 24 17775288253093160937 59755656 215 18337958879428144662 9709674 26 18269845232976478878 > 505.72 11.62 2.37 1.22 0.19 0.52 -0.12 -3.73 2.93 0.57 -0.04 -0.35 -0.23 0.03 > 1076.75 > 276.6 > 2 5 10 $$$$