59938165 -OEChem-04192418303D 60 63 0 0 0 0 0 0 0999 V2000 0.0027 -1.5257 0.0006 N 0 3 0 0 0 0 0 0 0 0 0 0 0.4740 -0.2257 0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8707 0.5538 0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2943 -0.7783 0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4974 0.8156 0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9010 -0.0078 0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3310 -1.7836 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7695 -1.1206 -0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8293 1.5828 0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6690 -1.0690 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5105 1.2718 0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1921 1.2851 0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6120 -0.0413 0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1648 -0.9475 -0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8638 -2.5698 -0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8987 1.4361 0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2344 -2.4003 -0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7268 0.3247 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1747 2.1088 -0.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7497 -3.2302 -0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4796 3.0409 -0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2385 -2.4578 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8518 2.5366 0.5083 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2096 2.3839 0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0776 -0.3511 0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0952 -2.1264 -0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5190 2.8014 -0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2135 0.4937 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5651 -3.5993 -0.1238 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8377 -3.3018 -0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1838 3.0656 -0.1907 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6964 1.9994 -1.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8600 2.1826 -1.5601 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4480 -3.4513 0.7906 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0313 -3.9754 0.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0303 -3.5549 -1.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2977 3.4016 -1.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2787 3.6912 0.3135 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7383 3.3142 0.6971 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8615 -3.0797 -0.8046 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2897 -2.4969 -0.2957 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2411 -2.9112 1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5009 2.9987 1.2724 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7622 3.3306 -0.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0169 2.3622 1.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9317 3.2031 -0.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1776 2.0979 -0.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3646 2.7676 1.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3208 -1.1802 0.7056 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7014 0.4405 0.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4296 -0.5705 -0.9814 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7442 -2.9066 -0.7063 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0955 -1.9070 -0.4044 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1922 -2.5441 0.9846 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8461 3.1021 0.9850 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3762 2.8331 -0.6981 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8641 3.5770 -0.4228 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6058 0.3748 -1.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5498 1.4596 0.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7037 -0.2212 0.6633 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 2 0 0 0 0 1 15 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 9 2 0 0 0 0 4 7 1 0 0 0 0 4 10 2 0 0 0 0 5 19 1 0 0 0 0 6 8 1 0 0 0 0 6 11 2 0 0 0 0 7 20 1 0 0 0 0 8 14 2 0 0 0 0 8 17 1 0 0 0 0 9 12 1 0 0 0 0 9 21 1 0 0 0 0 10 13 1 0 0 0 0 10 22 1 0 0 0 0 11 16 1 0 0 0 0 11 23 1 0 0 0 0 12 13 2 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 18 1 0 0 0 0 14 26 1 0 0 0 0 15 17 2 0 0 0 0 15 29 1 0 0 0 0 16 18 2 0 0 0 0 16 27 1 0 0 0 0 17 30 1 0 0 0 0 18 28 1 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 M CHG 1 1 1 M END > 59938165 > 0.6 > 1 > 26 1 -0.08 10 -0.14 11 -0.14 12 -0.14 13 -0.14 14 -0.14 15 0.21 16 -0.14 17 -0.15 18 -0.14 19 0.14 2 0.36 20 0.14 21 0.14 22 0.14 23 0.14 24 0.14 25 0.14 26 0.14 27 0.14 28 0.14 29 0.15 30 0.15 5 -0.14 7 0.22 9 -0.14 > 0 > 4 6 1 2 3 4 5 7 rings 6 1 2 6 8 15 17 rings 6 3 4 9 10 12 13 rings 6 6 8 11 14 16 18 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0392957500000001 > 247.4414 > 20.377 > 10411042 1 17474107601283286614 10616163 171 18411139181410035879 10675989 125 16029847280624902461 10967382 1 18410573972266549254 1100329 8 18339079272653585554 11513181 2 18131068178217112935 11578080 2 16915360329353162306 12107183 9 17833548994451904000 12403259 226 18411976987806218193 12788726 201 17489032552179849513 12838862 33 18338497712311698684 13140716 1 18409166588830095274 13402501 40 18410293609691656004 138480 1 17618222802006375203 14341114 176 18410579461266545041 14790565 3 18410578366160914113 15131766 46 16083355512569727910 15196674 1 18410575084668366662 15927050 60 17260191519524483669 1601671 61 18411138004583384184 17492 89 18410012177702379658 1813 80 17022902358711190460 18608769 82 18266462185873695202 18681886 176 18342451522582997250 19591789 44 18410291393509617294 20642791 178 18115322158021075693 20691752 17 17313381227751878138 21033648 29 18341039779327671361 21133410 127 17898841607152462565 21133410 171 17189475192603780494 21236236 1 18412262831281191723 21267235 1 18410582759791106158 21279426 13 18339644421419116606 21421861 104 17896026664611668578 221357 26 18342176661307068612 22393880 68 18413113866102669622 23227448 37 18413387656919086311 23559900 14 18341043068940212929 3004659 81 18334298622567556014 335352 9 18338798905978975446 338550 245 18334581269173540012 34797466 226 17775293784625962084 34934 24 18336825303670594427 350125 39 18410293614456336092 3545911 37 18411138043217146736 3633792 109 18338507540336498125 3680242 22 18263360300790185178 4073 2 18113906000198245610 4214541 1 18410856546839511089 5104073 3 18409167705516233746 5265222 85 18196664114944922500 59755656 215 18410293596870096958 9709674 26 18412268332639030022 > 571.25 12.47 3.68 0.64 1.3 0.11 0.01 -1.98 -0.18 -0.44 0.01 0.01 -0.07 0.09 > 1288.755 > 305.1 > 2 5 10 $$$$