67827139 -OEChem-04192417263D 61 64 0 1 0 0 0 0 0999 V2000 3.3582 -2.0642 -1.1885 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.0461 -3.6431 0.1436 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9357 2.7496 -0.7708 N 0 3 0 0 0 0 0 0 0 0 0 0 1.6127 0.1484 0.1241 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2950 -1.3438 -0.0256 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8317 3.1679 0.4131 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8338 2.8230 -2.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4178 1.3330 -0.5743 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2426 3.1237 -0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0637 3.5843 -1.5691 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2440 3.7005 -0.9027 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8010 1.3525 0.3432 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3732 1.4005 1.8063 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9306 -1.0426 -0.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0088 0.2524 0.3489 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6176 -2.1269 -0.8128 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9017 -0.7035 -0.1746 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4503 -1.2139 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5652 1.2884 1.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9375 -3.3086 -1.1572 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1203 -2.3924 -0.3309 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2848 -0.5996 0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9402 1.3843 1.3619 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4262 -3.4395 -0.9176 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8012 0.4411 0.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5437 -2.5242 -0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7129 -1.3077 0.2517 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0099 -1.1624 1.7395 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4467 0.1229 2.3289 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5587 4.1877 0.7061 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7405 2.4955 1.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1039 1.8005 -2.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2924 3.3045 -2.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1384 0.9942 -1.5811 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3273 0.8468 -0.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6335 2.0999 -0.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9272 3.7636 0.4246 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8797 4.6646 -1.6051 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9363 3.3666 -2.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6615 3.9383 0.0803 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9688 3.2896 -1.6126 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 4.6413 -1.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4664 2.1814 0.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5561 0.8726 2.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1238 0.9672 2.4771 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2466 2.4395 2.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9699 -0.6000 0.7316 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9571 2.0564 1.5991 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4653 -4.1416 -1.6176 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9762 -1.3310 -0.3564 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3327 2.1965 1.9670 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9248 -4.3639 -1.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 0.5118 0.9975 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8626 -0.4578 -0.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1737 -2.2254 -0.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1317 -0.4637 -0.3068 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0952 -1.1793 1.8909 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5937 -2.0159 2.2877 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7098 0.1966 3.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8577 0.9994 1.8185 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3555 0.1580 2.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 26 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 5 54 1 0 0 0 0 6 9 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 10 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 12 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 13 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 16 2 0 0 0 0 14 18 1 0 0 0 0 15 17 1 0 0 0 0 15 19 2 0 0 0 0 16 20 1 0 0 0 0 17 22 2 0 0 0 0 18 21 2 0 0 0 0 18 47 1 0 0 0 0 19 23 1 0 0 0 0 19 48 1 0 0 0 0 20 24 2 0 0 0 0 20 49 1 0 0 0 0 21 24 1 0 0 0 0 21 26 1 0 0 0 0 22 25 1 0 0 0 0 22 50 1 0 0 0 0 23 25 2 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 29 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 M CHG 1 3 1 M END > 67827139 > 1 > 1 24 13 22 18 16 27 7 19 11 20 17 28 12 21 23 14 15 9 26 6 25 10 2 5 4 8 3 > 32 1 -0.2 11 0.5 12 0.37 14 0.1 15 0.1 16 0.1 17 0.1 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.09 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.54 27 0.3 3 -1.01 4 -0.57 47 0.15 48 0.15 49 0.15 5 -0.73 50 0.15 51 0.15 52 0.15 53 0.15 54 0.37 6 0.5 7 0.5 8 0.5 > 8.4 > 9 1 2 acceptor 1 29 hydrophobe 1 3 cation 1 4 cation 1 5 donor 5 3 6 7 9 10 rings 6 1 4 14 15 16 17 rings 6 14 16 18 20 21 24 rings 6 15 17 19 22 23 25 rings > 29 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 040AF5C300000001 > 127.3901 > 45.701 > 10006869 2 18264755585304214119 10688039 33 18260830435908377135 11014199 57 18121787398409707579 11513181 2 17203062823711855671 11595378 159 18113894940340849898 11828532 37 16881344773091459547 12156800 1 18191895390516316901 12293681 4 18041566956584314707 12422481 6 18339092535417559417 12788726 201 18113908194900016652 13034934 17 18338518538702997777 13140716 1 18050283962004516786 13402501 40 18411412896008271957 13561361 72 18409729547637221072 144659 39 18044925779954750968 14790565 3 18055924444255539096 14840074 17 18264220277506900984 15276724 80 18263641926302065676 15775530 1 18054794987799693206 15840311 113 17487366797323996459 1601671 61 18270125750301816602 17980427 26 15840971339681416498 20600515 1 18128830822098218606 20739085 24 18047478008351648249 21033648 29 17630886212562907154 22182313 1 18340489958946322678 25223398 141 18117573846408003166 3052486 1 18187089403552732454 350125 39 18343310262697012282 4409770 3 18263906830677276295 460360 51 18191020102062257098 469060 322 18187942663542017145 5047190 48 18197217164360494108 513202 73 18187646856169964162 > 579.84 9.87 5.26 1.63 4.74 0.63 0.33 -0.13 4.53 -4.76 -2.42 -1.11 0.72 2.84 > 1219.877 > 329.2 > 2 5 10 $$$$