16398669 -OEChem-04182402413D 63 67 0 1 0 0 0 0 0999 V2000 2.3934 0.7632 2.1751 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7300 2.9720 -1.4450 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6698 1.5640 -0.4945 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5705 0.8513 0.9004 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.7714 1.1577 2.1204 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2968 1.1985 0.0219 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7059 2.6563 0.9995 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0290 -2.2249 -1.3106 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3229 0.8548 1.0348 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0853 0.8944 1.4307 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8140 0.1570 -0.9067 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1048 -0.5617 1.9099 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2811 -1.1663 -0.4856 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0676 -1.5210 0.7954 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5299 1.3830 1.5584 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2045 2.5258 -0.4273 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5459 -2.8576 0.7603 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5519 3.4178 0.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3281 0.1603 -1.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4753 -3.2760 -0.5736 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9856 3.3402 1.0782 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0325 -3.7593 1.7277 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1211 0.5029 0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9143 -0.1804 -2.2588 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5541 3.6739 -0.2946 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -4.5542 -0.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4313 -5.0403 1.3296 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3511 -5.4294 -0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5102 0.5047 -0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7695 2.4389 -1.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3035 -0.1785 -2.3839 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1014 0.1641 -1.2923 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9130 0.3880 -1.2543 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5910 -0.3114 -1.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8797 -0.5078 -0.4948 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5130 1.5411 2.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3928 0.4128 -1.8894 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5604 -0.8022 2.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1288 -0.6761 2.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8663 4.3249 0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0824 3.6855 1.3814 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1864 -2.2401 -2.3091 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8345 4.2605 1.6548 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7017 2.7323 1.6414 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1013 -3.4707 2.7726 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6610 0.7629 0.9965 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5175 4.1769 -0.1449 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9083 4.3784 -0.8293 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3035 -0.4502 -3.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8087 -4.8591 -2.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8079 -5.7388 2.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6664 -6.4294 -0.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1975 2.7423 -2.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7937 1.9815 -1.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7634 -0.4440 -3.3313 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1801 0.1548 -1.4267 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3866 0.6675 -2.2037 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7605 -1.3388 -1.8729 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0225 0.1794 -2.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9595 -0.3500 -0.6378 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1146 -1.4144 -1.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8128 0.0271 -0.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4615 -0.7974 0.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 16 2 0 0 0 0 3 30 1 0 0 0 0 3 33 1 0 0 0 0 4 9 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 16 1 0 0 0 0 7 15 1 0 0 0 0 7 18 1 0 0 0 0 7 21 1 0 0 0 0 8 13 1 0 0 0 0 8 20 1 0 0 0 0 8 42 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 36 1 0 0 0 0 11 13 1 0 0 0 0 11 19 1 0 0 0 0 11 37 1 0 0 0 0 12 14 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 14 2 0 0 0 0 14 17 1 0 0 0 0 16 18 1 0 0 0 0 17 20 1 0 0 0 0 17 22 2 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 20 26 2 0 0 0 0 21 25 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 27 1 0 0 0 0 22 45 1 0 0 0 0 23 29 1 0 0 0 0 23 46 1 0 0 0 0 24 31 2 0 0 0 0 24 49 1 0 0 0 0 25 30 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 28 1 0 0 0 0 26 50 1 0 0 0 0 27 28 2 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 29 32 2 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 31 32 1 0 0 0 0 31 55 1 0 0 0 0 32 56 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 57 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 35 61 1 0 0 0 0 35 62 1 0 0 0 0 35 63 1 0 0 0 0 M CHG 2 4 -1 9 1 M END > 16398669 > 1 > 1 57 94 116 75 47 39 97 48 102 46 71 54 76 95 66 100 78 2 88 115 34 118 31 77 84 16 65 7 17 23 104 74 120 26 86 49 21 105 119 64 33 111 80 29 68 93 90 58 14 25 15 10 19 30 44 110 91 11 117 92 67 89 5 85 113 4 99 27 82 103 55 96 56 69 43 22 121 36 60 40 122 12 59 70 13 53 123 81 79 37 114 109 20 52 8 50 87 18 106 101 83 61 3 9 41 98 38 112 35 28 62 63 108 107 42 45 73 24 6 72 32 51 > 40 1 -0.57 10 0.36 11 0.62 12 0.18 13 -0.33 14 -0.18 15 0.57 16 0.57 18 0.36 19 -0.14 2 -0.57 20 -0.15 21 0.3 22 -0.15 23 -0.15 24 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.13 3 -0.56 30 0.28 31 -0.15 32 -0.15 33 0.28 4 -0.52 42 0.27 45 0.15 46 0.15 49 0.15 5 -0.52 50 0.15 51 0.15 52 0.15 55 0.15 56 0.15 6 -0.66 7 -0.66 8 0.03 9 0.91 > 7.8 > 14 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 1 8 cation 1 8 donor 3 33 34 35 hydrophobe 5 8 13 14 17 20 rings 6 17 20 22 26 27 28 rings 6 19 23 24 29 31 32 rings 6 6 10 11 12 13 14 rings 6 6 7 10 15 16 18 rings > 35 > 1 > 1 > 0 > 0 > 0 > 1 > 1 > 00FA394D00000001 > 100.2628 > 71.358 > 10190108 129 18265073370087595369 10675989 125 18272375273814997000 11488393 25 18189327966287864923 11578080 2 17975151030266450212 12160290 23 17613696525046276923 12788726 201 16606864429404341667 13135754 10 17317334147989455451 133893 2 18268970039332752423 13692114 37 18119820350991742523 14725015 67 18340487773372776532 14790565 3 18411705417177248325 15082195 135 17975659876606268397 15775530 1 17767682033473536688 15876981 60 16965213994912701718 1813 80 17840298931259632591 20101258 96 17618782453350833067 20505436 4 17988930020186642173 20691752 17 18339066185719761076 20739085 24 17985527971663887371 20775438 99 17768219634809812382 21304303 282 11019388465374445219 21927370 108 17470735407811247922 3027735 51 18266470797884289532 3383291 50 18335983091529880506 3729539 64 18409169888045590734 59444896 2 17272602467259787746 6669772 16 18266442373780090424 6679774 75 18187348944585917138 6786 2 18265902530302816091 70251023 43 17697339320813722238 > 671.01 9.68 6.29 2.09 7.21 8.41 0.11 -6.72 -2.23 -6.51 1.26 0.88 0.05 -0.64 > 1464.368 > 363 > 2 5 10 $$$$