60167920 -OEChem-04262415263D 59 63 0 0 0 0 0 0 0999 V2000 -1.4151 2.6005 0.9568 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6167 0.2631 0.7771 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5125 -0.7252 -0.3348 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6947 1.1607 -1.1470 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5498 -2.0572 -1.5835 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9552 -2.7157 -0.3038 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8137 -2.0885 0.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3421 -0.7759 0.3331 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9672 -1.8087 -1.6589 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0157 -2.8456 -2.8204 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4553 -3.9871 -0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1453 1.4719 0.5086 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3447 1.6615 -0.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1722 -2.7325 1.7832 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0122 0.4974 -0.5864 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4336 2.5223 1.9892 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8139 -4.6314 1.1616 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8757 2.0319 1.4358 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6724 -4.0040 2.0644 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8766 2.9348 -0.4406 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2160 0.6471 -1.2707 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4570 0.8708 1.9452 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5087 2.7382 0.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3045 1.1220 0.4087 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0813 3.0549 -1.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7515 1.9096 -1.5417 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6715 0.4159 1.4316 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7232 2.2832 -0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5646 0.6502 -0.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8743 -0.7053 -0.1381 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5005 1.5346 -0.6354 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0932 -1.1288 -0.6564 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9606 -0.1648 -1.1442 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0089 -1.0680 -1.6817 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5381 -2.7429 -1.6861 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3081 -1.2322 -0.7932 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2193 -1.2400 -2.5606 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5300 -3.8245 -2.8928 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7838 -2.2927 -3.7373 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0989 -3.0087 -2.7922 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2150 -4.4977 -0.7083 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8399 -2.2579 2.4985 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7833 1.8981 2.8209 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2726 3.5211 2.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4091 3.4164 0.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4248 -5.6214 1.3809 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9514 -4.5057 2.9864 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3855 3.8500 -0.1234 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7601 -0.2337 -1.6066 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9770 0.3130 2.7449 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0682 3.6447 0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4967 4.0363 -1.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1004 -0.4782 1.8757 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1680 2.8498 -0.9140 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6927 1.9946 -2.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1850 -1.4659 0.2176 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3558 2.6104 -0.6394 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3535 -2.1807 -0.6841 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9230 -0.4435 -1.5606 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 16 1 0 0 0 0 1 45 1 0 0 0 0 2 8 1 0 0 0 0 2 12 2 0 0 0 0 3 8 2 0 0 0 0 3 15 1 0 0 0 0 4 31 1 0 0 0 0 4 33 2 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 34 1 0 0 0 0 6 7 1 0 0 0 0 6 11 2 0 0 0 0 7 8 1 0 0 0 0 7 14 2 0 0 0 0 9 35 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 10 40 1 0 0 0 0 11 17 1 0 0 0 0 11 41 1 0 0 0 0 12 13 1 0 0 0 0 13 15 1 0 0 0 0 13 20 2 0 0 0 0 14 19 1 0 0 0 0 14 42 1 0 0 0 0 15 21 2 0 0 0 0 16 18 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 19 2 0 0 0 0 17 46 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 19 47 1 0 0 0 0 20 25 1 0 0 0 0 20 48 1 0 0 0 0 21 26 1 0 0 0 0 21 49 1 0 0 0 0 22 27 1 0 0 0 0 22 50 1 0 0 0 0 23 28 2 0 0 0 0 23 51 1 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 24 29 1 0 0 0 0 25 26 2 0 0 0 0 25 52 1 0 0 0 0 26 55 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 30 32 2 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 M END > 60167920 > 0.8 > 1 43 20 87 38 89 14 91 122 62 102 96 33 97 101 19 58 115 27 36 55 112 50 51 74 12 15 56 125 47 54 10 75 88 59 90 92 76 107 99 17 57 108 85 42 83 22 68 35 23 84 66 13 16 94 98 28 104 24 105 31 60 121 71 72 40 53 111 73 110 44 78 3 86 69 45 39 48 103 30 61 7 41 77 116 63 124 64 81 5 34 11 2 65 49 8 93 6 82 67 100 4 9 70 52 46 113 118 79 80 25 29 117 95 123 26 37 119 114 106 120 32 18 109 21 > 44 1 -0.87 11 -0.15 12 0.41 14 -0.15 15 0.31 16 0.51 17 -0.15 18 -0.14 19 -0.15 2 -0.62 20 -0.15 21 -0.15 22 -0.15 23 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.62 30 -0.15 31 0.16 32 -0.15 33 0.16 4 -0.62 41 0.15 42 0.15 45 0.4 46 0.15 47 0.15 48 0.15 49 0.15 5 0.14 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.14 8 0.62 > 6 > 10 1 1 donor 1 4 acceptor 3 1 2 12 cation 3 2 3 8 cation 3 5 9 10 hydrophobe 6 13 15 20 21 25 26 rings 6 18 22 23 24 27 28 rings 6 2 3 8 12 13 15 rings 6 4 29 30 31 32 33 rings 6 6 7 11 14 17 19 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 039616F000000001 > 120.3144 > 50.92 > 10190108 129 18337105783502035827 10675989 125 18050846615642826152 10764073 3 18052847972404420387 107951 10 18334294258184561563 11513181 2 17129315147484753350 11578080 2 17536293862211403157 11763715 3 17472708395411596694 11991303 11 18333450954108921415 12788726 201 18130224835845196176 13257819 37 18333445444135066817 133893 2 17909545061375355129 13402501 40 18273216387182275780 13690498 29 18046637964594256498 13785724 45 17397274205823842995 13941206 138 18261673679611843763 14114207 22 17899407598173713238 14251757 5 18409733993128800296 14279260 333 18335146376451368186 14931854 50 18271804553969844580 15183329 4 18335136441163175684 16067689 391 16910919157571714886 17627616 140 18048039567041906842 17809404 112 17272554282338101042 19319366 153 17168133491255011864 19958102 18 18336260163648005164 20775438 99 16766714101008812997 21133410 230 18115896095076106803 21133665 82 18341333272123529254 22440779 20 17171830229456627043 23559900 14 18201429324576894552 24771750 20 17904469711623150437 3298306 158 18342163450182805957 3383291 50 17917705807868862094 340366 18 18186806906485309420 4015057 19 17274814813604684032 4058900 60 18190181179048378937 44802255 64 18040440970946625644 5085150 59 18200019639369362610 508706 21 18267862963877645478 5265222 85 18407760335097322621 58260988 521 18189640335898032529 6009941 240 18334016112440326230 > 659.2 12.83 5.37 2.02 16.7 5.09 0.08 -8.72 7.59 -4.7 -1.34 -0.62 1.03 1.91 > 1466.068 > 347.4 > 2 5 10 $$$$