5473758 -OEChem-03282410513D 50 53 0 0 0 0 0 0 0999 V2000 -3.9273 1.4000 -0.7214 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6431 1.4154 0.1353 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.7822 -0.7609 0.2221 N 0 3 0 0 0 0 0 0 0 0 0 0 4.9275 -0.9028 -0.2470 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8782 0.0720 0.2264 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9328 0.0664 -0.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8400 -2.1283 0.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2877 -2.2877 -0.4826 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7009 -0.2099 -0.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6494 -0.3461 -0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5934 1.3377 -0.2706 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4342 1.3704 0.1535 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1679 -0.2550 0.6687 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3100 -0.1333 -0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5841 2.3269 -0.3458 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2740 2.4572 0.3541 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1982 -3.0856 -0.4258 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4204 -3.0245 0.8363 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4277 -0.8586 -0.3515 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4657 -0.9664 -0.2956 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1592 0.7286 0.5954 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1647 0.9561 0.1205 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8707 1.9983 0.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6507 2.2410 0.3361 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2519 -0.2227 -0.2233 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2005 -0.2808 -0.1961 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0209 -0.9074 -0.3227 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5612 -2.2197 1.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8840 -2.4194 1.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5145 -2.7807 -1.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2033 -2.3864 -1.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4299 -1.2347 1.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7508 -1.1123 -0.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3676 3.3173 -0.7332 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8800 3.4543 0.5214 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4700 -3.0403 -1.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1802 -2.8478 -0.8471 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2285 -4.1138 -0.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2100 -2.5937 1.4602 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4867 -2.9876 1.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6665 -4.0762 0.6593 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4229 -1.9307 -0.5296 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4318 -2.0371 -0.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1675 0.4992 0.9299 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2408 0.8037 0.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6578 2.7466 0.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3310 3.0739 0.4908 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2073 0.8440 -0.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1599 0.7869 -0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0075 -1.9787 -0.5099 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 2 10 1 0 0 0 0 2 12 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 9 2 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 13 2 0 0 0 0 6 12 1 0 0 0 0 6 14 2 0 0 0 0 7 17 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 18 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 19 1 0 0 0 0 10 20 2 0 0 0 0 11 15 2 0 0 0 0 12 16 2 0 0 0 0 13 21 1 0 0 0 0 13 32 1 0 0 0 0 14 22 1 0 0 0 0 14 33 1 0 0 0 0 15 23 1 0 0 0 0 15 34 1 0 0 0 0 16 24 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 25 2 0 0 0 0 19 42 1 0 0 0 0 20 26 1 0 0 0 0 20 43 1 0 0 0 0 21 23 2 0 0 0 0 21 44 1 0 0 0 0 22 24 2 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 25 27 1 0 0 0 0 25 48 1 0 0 0 0 26 27 2 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 M CHG 1 3 1 M END > 5473758 > 0.8 > 1 11 12 2 13 3 5 8 9 15 14 4 10 6 7 > 38 1 -0.08 10 0.2 11 0.04 12 0.1 13 -0.15 14 -0.15 15 -0.15 16 -0.15 19 -0.11 2 -0.2 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.18 32 0.15 33 0.15 34 0.15 35 0.15 4 -0.57 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.33 50 0.15 6 0.1 7 0.51 8 0.37 9 0.33 > 5.4 > 5 1 4 cation 5 1 3 5 9 11 rings 5 2 4 6 10 12 rings 6 5 11 13 15 21 23 rings 6 6 12 14 16 22 24 rings > 27 > 0 > 0 > 3 > 0 > 0 > 1 > 1 > 005385DE00000001 > 74.5591 > 25.51 > 10 15 18333450941608907217 10066227 112 18343862216827397593 10411042 1 17980200783037619286 10625338 131 18339918208399969864 10835480 77 18412261727015686845 11181472 205 17774452563746707680 11315181 36 17846782910700697747 11719270 70 17917710158644658174 125118 31 18341613685383877256 13383665 225 17968396567581718860 13740195 50 18334866013986446169 14251757 52 18412542107087051528 14347424 109 18337950100403903346 14933364 13 18410575084663085428 15183329 4 12175627265049485133 15419008 145 18189322499723620112 15461852 350 17489583498537766333 1577012 14 18272645757605945639 16989713 51 17273407499409913839 17093844 174 18187365441987121579 18608769 82 18409444812680586740 20157964 124 18341896273516356942 20281389 69 18335702706888832741 21033648 29 18270950349620576224 21130935 74 18333453118889048347 23576562 1 16342842387029317049 24771293 8 18041840735601960772 312425 54 17967814946419062795 335507 130 18336832012441237423 3383291 50 17168438155250920187 3663271 9 18408039628145822194 4073 2 18187368778449210842 4098825 35 18410291423558616456 4169191 19 18202567250781626617 44280117 145 18198904906467459591 444735 82 18335144228271297076 45377200 153 14707797024895583816 504579 68 13110964214749653005 504843 32 17417808491462473759 5265222 85 18411136940249945739 5758199 1 17821447967066390642 636775 72 18340488851721453809 67123 10 18342175583887416799 68570916 9 18336264664441103862 99344 41 18410011052705336402 9953998 17 18187085070648213789 > 553.38 30.05 2.95 0.77 0.39 1.03 0.02 -11.8 3.79 -0.72 0.17 0.25 0.09 0.59 > 1171.673 > 312.5 > 2 5 10 $$$$