10697702 -OEChem-04242420193D 82 86 0 1 0 0 0 0 0999 V2000 7.2066 -2.3957 0.8887 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0668 -1.3349 0.1785 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4081 1.9926 2.7307 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4888 0.6419 -1.6635 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2958 -2.8920 -0.7548 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5337 -1.2327 -0.0469 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2385 -3.4500 1.1124 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9312 -1.7741 1.9786 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7243 -0.7726 0.3224 N 0 0 1 0 0 0 0 0 0 0 0 0 0.2029 2.1565 -0.5462 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9701 0.9213 0.1987 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4179 1.0811 0.4028 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6974 2.2921 -0.2234 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4769 0.9712 -0.4229 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5989 2.3413 0.3899 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5217 3.5037 -0.4243 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9001 1.4723 -0.0961 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5266 3.3135 -0.9957 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0329 3.3696 -0.5952 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9201 -0.0655 0.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5764 -0.0007 1.3051 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4186 -0.2164 0.3354 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9785 2.8568 -0.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1370 2.3284 0.3706 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1174 -0.0101 1.4119 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2697 0.3433 -1.2073 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7004 1.4092 1.4576 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3989 0.4060 -1.8663 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0059 0.5624 -0.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2351 -2.1594 0.3211 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1879 -0.7710 0.4395 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4862 -0.4491 0.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8628 -2.9653 -0.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8026 -1.5586 -0.7119 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3681 -2.4925 -2.2114 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5055 -4.4487 -0.6723 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3884 -2.9737 -0.3024 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1045 1.8323 -1.5871 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2737 1.4336 1.4365 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7678 2.5807 0.8389 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3084 2.6942 1.3919 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1424 4.2053 -1.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3107 3.9501 0.5561 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0060 1.6301 0.9864 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2818 3.3052 -2.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3696 4.3328 -0.6283 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2744 3.0975 -1.6288 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4927 4.3494 -0.4171 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3933 -1.0422 0.4089 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0788 0.2277 1.5989 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1508 -1.0035 1.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2151 0.3876 2.2706 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5172 2.8589 -1.7253 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5023 3.5607 -0.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4950 3.3500 0.5531 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5160 2.0339 -0.6136 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3562 -0.5027 2.3664 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7415 0.8764 -2.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3273 0.4040 -1.4687 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9729 -0.7059 -1.2832 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7868 1.4629 1.4244 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3746 0.1617 -2.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9717 -0.5247 -1.9505 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7944 1.1013 -2.6129 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4794 -2.6375 1.2799 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1544 -2.2297 0.1813 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8193 1.4343 3.4125 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6337 0.2192 0.3387 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5037 -1.2058 1.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8484 0.0910 1.3645 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6547 -1.1005 0.7618 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6408 -1.0645 -1.6762 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8866 -1.6285 -0.5711 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5736 -1.4334 -2.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8791 -3.0412 -3.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2898 -2.6478 -2.3222 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4231 -4.6112 -0.7045 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9707 -5.0505 -1.4617 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8870 -4.8404 0.2778 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0549 -2.1507 -0.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9598 -3.7857 0.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8545 -3.3393 -1.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 1 8 2 0 0 0 0 1 37 1 0 0 0 0 2 22 2 0 0 0 0 3 27 1 0 0 0 0 3 67 1 0 0 0 0 4 29 2 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 6 32 1 0 0 0 0 9 25 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 21 1 0 0 0 0 11 26 1 0 0 0 0 12 22 1 0 0 0 0 12 39 1 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 13 40 1 0 0 0 0 14 17 1 0 0 0 0 14 20 1 0 0 0 0 14 28 1 0 0 0 0 15 19 1 0 0 0 0 15 24 1 0 0 0 0 15 41 1 0 0 0 0 16 19 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 23 1 0 0 0 0 17 29 1 0 0 0 0 17 44 1 0 0 0 0 18 23 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 22 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 25 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 27 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 27 1 0 0 0 0 25 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 61 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 29 32 1 0 0 0 0 30 33 1 0 0 0 0 30 65 1 0 0 0 0 30 66 1 0 0 0 0 31 34 1 0 0 0 0 31 68 1 0 0 0 0 31 69 1 0 0 0 0 32 70 1 0 0 0 0 32 71 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 34 72 1 0 0 0 0 34 73 1 0 0 0 0 35 74 1 0 0 0 0 35 75 1 0 0 0 0 35 76 1 0 0 0 0 36 77 1 0 0 0 0 36 78 1 0 0 0 0 36 79 1 0 0 0 0 37 80 1 0 0 0 0 37 81 1 0 0 0 0 37 82 1 0 0 0 0 M END > 10697702 > 1 > 7 30 18 8 41 42 48 6 43 31 17 36 24 12 11 35 46 44 10 37 33 2 39 1 27 47 14 22 34 28 13 23 32 45 3 29 20 15 40 16 9 21 5 19 4 25 26 38 > 23 1 1.38 12 0.06 17 0.06 2 -0.57 20 0.06 22 0.45 25 0.27 27 0.28 29 0.45 3 -0.68 30 0.27 31 0.27 32 0.34 33 0.28 34 0.28 37 0.11 4 -0.57 5 -0.56 6 -0.46 67 0.4 7 -0.65 8 -0.65 9 -0.81 > 8.2 > 14 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 7 acceptor 1 8 acceptor 1 9 cation 3 33 35 36 hydrophobe 5 13 14 17 18 23 rings 6 10 11 12 15 16 19 rings 6 10 12 13 14 20 22 rings 6 11 15 21 24 25 27 rings 6 5 9 30 31 33 34 rings > 37 > 9 > 0 > 0 > 0 > 0 > 1 > 9 > 00A33BE600000007 > 115.7367 > 71.158 > 10554248 39 17530969128812698828 10622 236 18197492042425674471 10693767 8 18194112143592330343 11136131 41 17836922674242317952 11607047 403 17123651923303173681 11963148 33 18118119174681074282 12166972 35 17894910788483352557 12236239 1 18200884001622318965 12422481 6 17346047752235219389 12645989 146 18409453579024738438 13583140 156 15985115093711150361 13782708 43 18341901817506616344 14068700 675 18410293588913502880 14117953 113 18413387632098380855 14347332 77 18408884023253373332 15250474 111 18412830209014040563 18393751 57 17335880761962775360 19301676 85 18262517129970352795 19841028 212 18335416919411860563 20028762 73 18341615940605698198 20691028 202 9727637215476206494 208703 8 18336538395629215930 21033648 29 14907913639152098113 21130935 74 18343301449423984890 21585481 151 18129668483563395478 21585483 132 18335407002665320146 21814621 53 16199604454639360226 23522609 53 18048916028249845764 23559900 14 17677619824629849761 23569943 247 18334294249668857579 3383291 50 18113338583858859554 3504750 166 18341612564381406800 397830 11 17988066864761467688 474113 269 18411128139529120823 4756088 132 16904391768685465095 484985 159 18410567380288342117 5080951 261 18058997415882898677 5085150 59 17917993880395517415 5104073 3 18060139860078001736 531348 171 18334856104758434829 5718773 13 18409164411714264146 57527293 21 18339941379964757149 6058803 2 18267042702455236901 7970288 3 18409444817107299422 9555976 147 17846507993099883603 9962374 69 18260266336032582482 > 719.23 19.94 4.95 1.58 25.63 1.75 -0.19 23.12 -2.92 -0.6 0.96 -0.61 0.15 -4.74 > 1506.406 > 411.3 > 2 5 10 $$$$