10436340 -OEChem-04192407063D 74 78 0 0 0 0 0 0 0999 V2000 4.4707 -1.3901 1.8922 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0368 -0.8968 -1.0883 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5514 1.1682 0.0414 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.3416 -3.3945 1.6483 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5049 0.0210 -0.1685 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2259 -0.0993 -0.2449 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0938 -1.7093 -0.5266 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8054 -0.9154 -2.5161 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5398 -3.0390 -0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8041 1.9554 0.8383 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0768 -0.6648 0.2821 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3792 1.4306 1.4037 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7226 0.1100 1.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5956 -3.9946 0.5489 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6810 -1.8837 -2.8683 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7600 1.6725 -0.5486 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1921 3.2724 1.1033 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9320 -0.5305 1.6449 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1560 2.2539 2.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4275 -1.9742 -4.3668 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1363 -0.5470 1.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4080 4.0755 1.9304 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7622 3.5683 2.4941 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6908 2.2831 -1.7818 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9445 1.5268 0.1401 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8639 -0.2030 -0.4614 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4212 -4.2821 2.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4513 -3.0898 2.7699 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5458 -0.9441 0.5299 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8646 2.7728 -2.3547 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1182 2.0164 -0.4329 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6758 0.7687 -1.0941 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0781 2.6394 -1.6804 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5652 0.2194 -1.5868 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8916 -1.2641 0.4163 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9223 -0.0981 -1.7103 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5800 -0.8341 -0.7166 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8725 -1.9007 -1.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5866 -1.1801 0.2941 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5382 0.0798 -2.8855 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7189 -1.2023 -3.0509 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7464 -2.8789 0.7208 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0546 -3.5675 -0.8432 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1955 -1.6914 0.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1101 -4.9297 0.8577 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2854 -4.2498 -0.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9069 -2.8892 -2.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2531 -1.5768 -2.3863 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0904 3.7240 0.6952 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7781 -1.0158 2.6073 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0741 1.8996 2.6958 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3207 -2.3250 -4.8934 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1481 -0.9978 -4.7749 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3872 -2.6754 -4.5729 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7087 5.0987 2.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3696 4.1978 3.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7467 2.4001 -2.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9788 1.0527 1.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1120 -4.4830 1.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0123 -3.8096 2.8766 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0430 -5.2400 2.4592 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8792 -3.9653 3.0981 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0311 -2.7283 3.6278 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7557 -2.2792 2.5321 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8329 3.2604 -3.3246 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0628 1.9148 0.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1936 1.1421 -1.9794 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8647 0.1435 -1.4765 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2633 1.6590 -0.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9918 3.0217 -2.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1120 0.7894 -2.3887 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4052 -1.8340 1.1838 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4736 0.2295 -2.5878 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6343 -1.0707 -0.8311 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 29 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 6 2 0 0 0 0 3 10 1 0 0 0 0 3 16 1 0 0 0 0 4 14 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 5 21 1 0 0 0 0 5 26 1 0 0 0 0 5 32 1 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 7 38 1 0 0 0 0 7 39 1 0 0 0 0 8 15 1 0 0 0 0 8 40 1 0 0 0 0 8 41 1 0 0 0 0 9 14 1 0 0 0 0 9 42 1 0 0 0 0 9 43 1 0 0 0 0 10 12 1 0 0 0 0 10 17 2 0 0 0 0 11 13 2 0 0 0 0 11 44 1 0 0 0 0 12 13 1 0 0 0 0 12 19 2 0 0 0 0 13 18 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 20 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 24 2 0 0 0 0 16 25 1 0 0 0 0 17 22 1 0 0 0 0 17 49 1 0 0 0 0 18 21 2 0 0 0 0 18 50 1 0 0 0 0 19 23 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 22 23 2 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 24 30 1 0 0 0 0 24 57 1 0 0 0 0 25 31 2 0 0 0 0 25 58 1 0 0 0 0 26 29 1 0 0 0 0 26 34 2 0 0 0 0 27 59 1 0 0 0 0 27 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 35 2 0 0 0 0 30 33 2 0 0 0 0 30 65 1 0 0 0 0 31 33 1 0 0 0 0 31 66 1 0 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 32 69 1 0 0 0 0 33 70 1 0 0 0 0 34 36 1 0 0 0 0 34 71 1 0 0 0 0 35 37 1 0 0 0 0 35 72 1 0 0 0 0 36 37 2 0 0 0 0 36 73 1 0 0 0 0 37 74 1 0 0 0 0 M CHG 1 3 1 M END > 10436340 > 1 > 2 16 11 8 18 17 14 19 10 9 4 15 13 5 7 1 6 12 3 > 48 1 -0.2 10 0.36 11 -0.15 13 0.03 14 0.27 16 0.36 17 -0.15 18 -0.18 19 -0.15 2 -0.84 21 0.2 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.1 27 0.27 28 0.27 29 0.1 3 -0.08 30 -0.15 31 -0.15 32 0.37 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 4 -0.81 44 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 0.46 65 0.15 66 0.15 7 0.37 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 8 0.37 > 9.4 > 9 1 20 hydrophobe 1 4 cation 1 5 cation 3 2 3 6 cation 5 1 5 21 26 29 rings 6 10 12 17 19 22 23 rings 6 16 24 25 30 31 33 rings 6 26 29 34 35 36 37 rings 6 3 6 10 11 12 13 rings > 37 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 009F3EF400000002 > 164.9118 > 45.769 > 10010297 198 17620472845832011949 10076449 9 18412827980274030889 10119406 146 17983865484439512718 11297750 10 18265334100387544841 11445158 3 17700713997077155069 11991303 11 18114452358867127567 12608794 3 16558477473306638507 12788726 201 17986381188354858800 131258 43 17753058485858904703 13540713 4 18198605812981065009 13673619 4 18266467679232078835 13690498 29 18334860575255342323 13911987 19 18265324007193715797 15131766 46 17313111847920311268 15264996 19 18041271098616483379 15324884 4 17773007934380061178 15361156 5 17060335198225949392 15876981 60 17822020834420987399 19319366 153 18120635960142019979 19958102 18 18125722284400543524 20511986 3 18335410233128780476 20739085 24 16965471843358011161 21639891 77 18411706512625666777 22440779 20 18042134300821692025 2260408 40 17344630585364554914 23569943 247 16127532540758793878 3383291 50 17631997702985716831 4058900 60 17903349317600539057 497634 4 17676483960631106150 513202 73 18188782767951730107 5171179 24 18198053892814428499 57527358 35 18041288776037456876 70251023 43 17625791110202678303 > 745.37 14.11 5.08 3.3 24.44 1 1.93 6.42 2.73 -10.14 -3.25 -1.61 1.04 3.79 > 1602.4 > 414.7 > 2 5 10 $$$$