63148940 -OEChem-05092409343D 41 43 0 1 0 0 0 0 0999 V2000 2.1305 1.7026 0.7314 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.0485 -0.0149 2.0101 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7969 -0.3433 2.1463 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0393 1.6165 -0.4300 N 0 0 2 0 0 0 0 0 0 0 0 0 1.8890 0.1772 -1.3342 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8215 0.1560 0.0038 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3802 1.5631 -0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3906 0.1975 -0.5464 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2248 2.3399 -0.8864 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6538 -0.9406 -0.6569 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7988 -0.0965 1.4916 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1501 1.9597 -1.1952 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0372 -2.3140 -0.4229 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3624 1.2074 -0.7144 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8792 -3.4084 -1.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2849 0.4361 0.5403 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9927 -0.2764 -0.6266 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3707 0.0975 1.3636 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8181 -1.3659 -0.9798 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1717 -0.9850 0.9913 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9008 -1.7085 -0.1648 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6980 2.0693 0.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2391 1.5537 -0.9421 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6952 -0.4453 0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3758 -0.1129 -1.6006 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3180 2.3185 -1.9799 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2194 3.3846 -0.5594 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6837 -0.9309 -0.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7243 -0.7549 -1.7368 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3456 3.0370 -1.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0099 1.7501 -2.2644 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0289 -2.3691 -0.8472 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9517 -2.5340 0.6466 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9632 -3.2609 -2.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4224 -4.3879 -0.8854 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8882 -3.4251 -0.6347 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0551 -0.1779 2.9773 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5882 0.6579 2.2677 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6155 -1.9382 -1.8807 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0172 -1.2639 1.6147 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5347 -2.5475 -0.4384 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 16 1 0 0 0 0 2 11 1 0 0 0 0 2 37 1 0 0 0 0 3 11 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 5 14 2 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 13 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 12 14 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 15 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 18 38 1 0 0 0 0 19 21 1 0 0 0 0 19 39 1 0 0 0 0 20 21 2 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 M END > 63148940 > 0.8 > 1 65 28 103 40 108 83 134 115 50 111 21 84 120 102 97 147 92 144 121 145 37 129 140 94 54 149 85 150 66 56 124 57 36 138 76 146 61 15 89 125 127 101 42 126 31 114 110 53 128 48 107 130 133 148 98 16 109 153 131 20 112 32 23 106 87 73 60 151 49 9 77 135 44 51 70 139 118 69 142 86 80 38 62 39 79 123 78 14 71 91 143 52 95 12 29 26 64 2 17 81 117 46 136 137 72 74 152 104 67 55 90 68 13 119 100 30 63 41 3 99 75 8 27 141 5 33 22 7 35 24 113 10 88 47 132 59 58 96 25 122 82 34 6 93 116 43 19 11 4 45 18 105 > 22 1 -0.08 11 0.66 12 0.45 14 0.2 16 0.04 17 0.23 18 -0.15 19 -0.15 2 -0.65 20 -0.15 21 -0.15 3 -0.57 37 0.5 38 0.15 39 0.15 4 -0.81 40 0.15 41 0.15 5 -0.57 6 0.06 8 0.27 9 0.27 > 6 > 9 1 15 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 acceptor 3 2 3 11 anion 5 1 5 14 16 17 rings 5 4 6 7 8 9 rings 6 16 17 18 19 20 21 rings > 21 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 03C3938C00000001 > 43.0732 > 45.798 > 10928967 22 18336274487232425666 10968037 57 18412266155343578127 11370993 144 17417256420533961774 11552529 35 17560792294641432622 11615756 256 9871476425779614510 12346177 29 18113890529430646213 12363563 72 18186804698839820860 12422481 6 18057067837912877059 12553582 1 18188504556622162750 12596599 1 18130519581848935562 12596602 18 16773503426502125058 12633257 1 18131080328399452440 12824470 246 17985834958962152503 12892183 10 17131832079792497266 13004483 165 18127403669618508279 13103583 49 17917440782853966650 13544653 18 18334857229765825988 13583140 156 17489009544224355200 14178342 30 17917164848321829127 14386348 63 18269270180179296084 14429115 67 18196369436616361839 15342168 16 10879453706749604459 15537594 2 18261403204352599282 15880784 105 18342733031681881122 16752209 62 17023448790294224205 16994733 274 14188745009843773411 19141452 34 18412545388473766005 193927 3 17895485756034491416 19433438 48 18413394249931171211 19862831 5 15502376716574570072 20281475 54 18411421734666144260 20693207 138 15575571295777164817 21673915 165 18341323479123730214 221357 26 11386374728877230271 23503958 8 18130789000994787027 23559900 14 18339347643553765876 23728640 28 18335984169212646029 316301 35 18339634522359055022 341906 21 11743541160360647454 3797600 57 16555944327312871232 5104073 3 18131626803301418874 5281201 14 11458714859323634682 559249 180 17750787740590782205 56633871 153 18341059531892886055 5924683 9 18271800250750158815 602551 16 18408879616986497926 7970288 3 17749963248831147379 9709674 26 18114462369876744480 > 414.32 10.57 2.73 1.58 6.93 1.35 -0.74 6.27 -2.05 -2.63 1.12 -0.55 -0.05 -0.14 > 872.569 > 236.9 > 2 5 10 $$$$