72678251 -OEChem-04192401183D 73 77 0 1 0 0 0 0 0999 V2000 5.0676 -0.6131 -1.0405 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8445 1.2623 -1.7167 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7319 3.7240 0.1549 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2075 -6.4315 0.6638 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1405 1.4834 -0.3158 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7215 1.5315 -0.8120 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5575 -2.1934 0.0637 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5806 2.7317 1.0863 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0658 0.2737 -0.7093 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0765 0.0352 -1.8653 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8369 0.7255 0.5618 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9396 1.3864 -1.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7388 -0.9795 -0.3943 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0405 1.2052 -2.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8299 1.8604 0.3046 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1093 -0.9321 -0.2085 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9979 0.2700 -0.2382 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3364 -2.3358 -0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7372 1.8698 0.5616 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1150 1.5281 -0.7579 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4991 -3.0691 0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9857 0.2244 -1.4026 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1117 2.5098 0.3604 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9728 0.5976 1.3835 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4340 2.7181 0.2992 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1011 1.3769 0.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4599 0.5894 1.7213 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8976 -3.0218 -0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4904 -4.4429 0.3827 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9222 -4.3953 0.1666 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2565 -5.0950 0.4016 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0239 3.9180 1.7836 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9676 4.7678 0.9413 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4501 -7.0916 0.8962 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2181 4.0118 0.5153 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6839 -0.8522 -1.6643 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5464 -0.1694 -2.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1375 1.0262 1.3521 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4007 -0.1272 0.9644 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3108 1.1628 -2.1813 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4493 2.3604 -1.2436 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7657 0.9479 -2.8436 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5153 2.1044 -2.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3140 2.7918 0.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3552 2.0401 1.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5413 0.2628 0.7111 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1510 2.6126 1.1041 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5212 -2.4428 0.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3939 1.2205 -1.6053 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5279 -0.1554 -2.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2567 2.9898 -0.6125 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2698 3.2808 1.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7120 -0.3061 0.8193 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3664 0.5923 2.2956 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1924 0.7539 -0.3041 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0967 1.7444 0.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6276 1.0984 2.6781 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8608 -0.4250 1.8036 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8372 -2.5022 -0.2651 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4407 -4.9269 0.5714 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8783 -4.9123 0.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1988 1.9334 1.1296 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6865 -0.6234 -1.7904 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5264 3.5841 2.6978 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1529 4.5128 2.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4480 5.1262 0.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2624 5.6518 1.5183 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0986 -7.0536 0.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9469 -6.7106 1.7949 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2251 -8.1473 1.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7565 3.6224 1.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9758 3.1734 -0.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8931 4.6797 -0.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 63 1 0 0 0 0 2 20 2 0 0 0 0 3 25 2 0 0 0 0 4 31 1 0 0 0 0 4 34 1 0 0 0 0 5 12 1 0 0 0 0 5 17 1 0 0 0 0 5 25 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 20 1 0 0 0 0 7 16 1 0 0 0 0 7 21 1 0 0 0 0 7 48 1 0 0 0 0 8 25 1 0 0 0 0 8 32 1 0 0 0 0 8 62 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 15 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 16 2 0 0 0 0 13 18 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 17 1 0 0 0 0 17 22 1 0 0 0 0 17 46 1 0 0 0 0 18 21 2 0 0 0 0 18 28 1 0 0 0 0 19 20 1 0 0 0 0 19 23 1 0 0 0 0 19 24 1 0 0 0 0 19 47 1 0 0 0 0 21 29 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 26 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 27 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 26 27 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 30 2 0 0 0 0 28 59 1 0 0 0 0 29 31 2 0 0 0 0 29 60 1 0 0 0 0 30 31 1 0 0 0 0 30 61 1 0 0 0 0 32 33 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 33 35 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 35 71 1 0 0 0 0 35 72 1 0 0 0 0 35 73 1 0 0 0 0 M END > 72678251 > 1 > 1 30 37 63 49 58 16 13 53 68 71 55 4 15 51 18 45 14 22 40 36 60 12 34 57 66 8 70 46 41 28 32 56 29 9 21 54 33 69 62 6 50 3 44 65 24 19 47 61 20 43 11 2 23 48 38 31 5 35 17 64 25 52 39 27 67 59 26 42 10 7 > 32 1 -0.68 12 0.3 13 -0.18 14 0.3 15 0.3 16 -0.33 17 0.48 19 0.06 2 -0.57 20 0.57 21 -0.15 22 0.28 25 0.69 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 0.08 32 0.3 34 0.28 4 -0.36 48 0.27 5 -0.66 59 0.15 6 -0.66 60 0.15 61 0.15 62 0.37 63 0.4 7 0.03 8 -0.73 9 0.18 > 10.6 > 14 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 35 hydrophobe 1 4 acceptor 1 7 cation 1 7 donor 1 8 donor 5 19 23 24 26 27 rings 5 7 13 16 18 21 rings 6 18 21 28 29 30 31 rings 6 5 9 12 13 16 17 rings 6 6 9 10 11 14 15 rings > 35 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0454FB6B00000001 > 82.4176 > 71.223 > 10074138 170 17908402994620851217 10165383 225 18261406533178899732 10985338 8 17240779349572964844 1100329 8 18412540999127985126 11014199 57 17113540316158042347 11578080 2 18268718392962259384 12788726 201 17693631007300158767 13140716 1 18411693305390221804 13540713 4 17841730783589002700 13583140 156 18267020545245984429 13692114 37 18335703905438279955 13726171 33 17904768035820632760 13955234 65 18339642222723032033 140371 6 16609130509272129895 14150022 121 17258206896852800384 14790565 3 18262817266278186559 15351339 4 17762862810123406839 15775530 1 18052829327903226988 15878777 1 16263697344900644365 15927050 60 18270116945634554334 16114785 44 18125439967157133339 17980427 26 18269819969841557957 18393751 57 18337105778500778041 19319366 153 18343858918688315577 21033648 29 18337963405606301601 21796203 349 17835542426894263707 22122407 14 18058181531638936865 23559900 14 18042134154983188349 23845131 108 18338795740303196033 244849 19 17628380443349586892 2747138 104 17401195682484604154 3178227 256 18338240366930560632 4015057 19 17687727356631810005 4058900 60 18342182175792830968 4403749 210 18190737738212224673 4408954 87 18053965110609926395 4616759 239 15962274603381116298 5309563 4 17472137276757372983 653340 110 18122907804694377211 6679774 75 18113896044728233282 6695519 79 18267890396324077721 6697151 62 17542762241645790453 6703917 75 18264232307926939300 79837 15 18122896805288517297 86090 222 17461185179145935139 9658208 31 18267318697311374652 9777508 108 18194968679907730832 9896288 288 17762887063855695168 > 676.88 12.41 9.07 1.47 14.99 17.43 -0.3 -19.86 4.12 -10.98 4.53 0.62 -0.81 1.64 > 1447.91 > 374.6 > 2 5 10 $$$$