PC-Compound ::= { id { id cid 17231 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40 }, element { o, o, o, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17 }, aid2 { 10, 12, 18, 40, 18, 5, 6, 19, 20, 7, 21, 22, 8, 23, 24, 9, 25, 26, 10, 27, 28, 11, 29, 30, 31, 32, 33, 34, 35, 13, 14, 15, 36, 16, 37, 17, 38, 17, 39, 18 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40 }, conformers { { x { { -6305, 10, -4 }, { -60369, 10, -4 }, { -66649, 10, -4 }, { 41963, 10, -4 }, { 53745, 10, -4 }, { 28589, 10, -4 }, { 66989, 10, -4 }, { 1717, 10, -3 }, { 78235, 10, -4 }, { 3881, 10, -4 }, { 91342, 10, -4 }, { -18955, 10, -4 }, { -27692, 10, -4 }, { -22913, 10, -4 }, { -40571, 10, -4 }, { -35791, 10, -4 }, { -44619, 10, -4 }, { -5805, 10, -3 }, { 44017, 10, -4 }, { 41199, 10, -4 }, { 5146, 10, -3 }, { 54812, 10, -4 }, { 29228, 10, -4 }, { 26546, 10, -4 }, { 69597, 10, -4 }, { 65831, 10, -4 }, { 19278, 10, -4 }, { 16347, 10, -4 }, { 79602, 10, -4 }, { 75551, 10, -4 }, { 1991, 10, -4 }, { 4405, 10, -4 }, { 94482, 10, -4 }, { 90393, 10, -4 }, { 99243, 10, -4 }, { -24576, 10, -4 }, { -1645, 10, -3 }, { -47296, 10, -4 }, { -38556, 10, -4 }, { -69447, 10, -4 } }, y { { 12036, 10, -4 }, { -18852, 10, -4 }, { -316, 10, -4 }, { 4557, 10, -4 }, { -5205, 10, -4 }, { -1788, 10, -4 }, { 935, 10, -4 }, { 8313, 10, -4 }, { -9431, 10, -4 }, { 2218, 10, -4 }, { -3496, 10, -4 }, { 75, 10, -2 }, { 15452, 10, -4 }, { -4995, 10, -4 }, { 10843, 10, -4 }, { -9605, 10, -4 }, { -1684, 10, -4 }, { -648, 10, -3 }, { 13069, 10, -4 }, { 8572, 10, -4 }, { -13911, 10, -4 }, { -8906, 10, -4 }, { -5636, 10, -4 }, { -10342, 10, -4 }, { 9348, 10, -4 }, { 4949, 10, -4 }, { 17083, 10, -4 }, { 12077, 10, -4 }, { -13297, 10, -4 }, { -17936, 10, -4 }, { -6475, 10, -4 }, { -1034, 10, -4 }, { 4858, 10, -4 }, { 153, 10, -4 }, { -11068, 10, -4 }, { 25216, 10, -4 }, { -11338, 10, -4 }, { 17169, 10, -4 }, { -1939, 10, -3 }, { -21997, 10, -4 } }, z { { 6395, 10, -4 }, { 56, 10, -3 }, { -11001, 10, -4 }, { 615, 10, -4 }, { 1241, 10, -4 }, { 4499, 10, -4 }, { -3347, 10, -4 }, { 3477, 10, -4 }, { -3207, 10, -4 }, { 7714, 10, -4 }, { -8118, 10, -4 }, { 3687, 10, -4 }, { -3634, 10, -4 }, { 831, 10, -3 }, { -6373, 10, -4 }, { 5572, 10, -4 }, { -177, 10, -3 }, { -4623, 10, -4 }, { 7224, 10, -4 }, { -9567, 10, -4 }, { -5035, 10, -4 }, { 11513, 10, -4 }, { 14749, 10, -4 }, { -2052, 10, -4 }, { 3186, 10, -4 }, { -13488, 10, -4 }, { 9723, 10, -4 }, { -6798, 10, -4 }, { 6959, 10, -4 }, { -9581, 10, -4 }, { 1279, 10, -4 }, { 1817, 10, -3 }, { -1779, 10, -4 }, { -18395, 10, -4 }, { -7919, 10, -4 }, { -7234, 10, -4 }, { 14298, 10, -4 }, { -12108, 10, -4 }, { 9399, 10, -4 }, { -1423, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0000434F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 358039, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40667, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10 15 10807932674269759302", "10066227 49 18268713819265610182", "10299344 5 13973963212738518412", "106641 1 12895066332334121798", "10968037 39 18113054939495843283", "11315181 36 18260553324428665113", "11524674 6 16559029411038130535", "12091667 2 17822016389114199392", "125118 31 7997679897490685502", "13288520 33 18412824694797979649", "13533116 47 14346057717075588696", "13668630 136 18131636664920882958", "13685833 64 17346880053163711880", "13885169 127 17775289317928851497", "13964095 4 18187361017722478717", "14123256 10 18260267447664182010", "1420 363 17418375792507122304", "14251764 46 18411138030321532932", "14729087 3 11818992989611408558", "14849402 71 13038320624834836602", "15048467 5 11746936490953541336", "15183329 4 17530682092016811376", "15461852 350 12757161189783736162", "155225 1 13262671527043314335", "15690457 1 16702015392002918254", "15706992 2 13768207130845577271", "15716309 27 15267340721954667592", "18335252 98 15285366111259366521", "18681886 176 18335416898606703216", "20281389 69 8862946070083580746", "20735858 18 14405186166745813956", "21150785 3 17967816050868716174", "21267235 1 18335423495607690113", "22224240 67 12751234801110284596", "22288116 15 15285645451516122219", "2297311 6 18411135831562495889", "23035841 295 16559030502059633902", "23198884 109 16877660154099953699", "23559900 14 18262513831250274889", "246663 6 16988847177233382318", "300161 21 14129059223256584720", "3004659 81 18259981591842065064", "33532 11 16845296004410842614", "335352 9 18261384547874086517", "4325135 7 18408323281087404022", "5104073 3 12318916694587274878", "5758199 1 12535622770427553668", "59682541 35 13830122915196299238", "636775 72 10665218255392408663", "636775 8 18041006188970379115", "8209 1 18259704498032338652" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 35282, 10, -2 }, { 2416, 10, -2 }, { 128, 10, -2 }, { 89, 10, -2 }, { 4277, 10, -2 }, { 4, 10, -2 }, { 2, 10, -2 }, { 809, 10, -2 }, { 868, 10, -2 }, { -159, 10, -2 }, { 1, 10, -2 }, { -25, 10, -2 }, { -1, 10, -2 }, { 42, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 701175, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2099, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 290, 192, 201, 124, 121, 78, 272, 20, 126, 217, 260, 49, 19, 82, 251, 270, 32, 280, 2, 85, 147, 71, 51, 158, 41, 261, 90, 109, 105, 61, 30, 210, 63, 118, 285, 65, 28, 69, 47, 254, 48, 59, 200, 283, 42, 140, 57, 166, 219, 237, 16, 111, 76, 108, 99, 132, 13, 122, 246, 256, 214, 27, 37, 67, 23, 127, 193, 287, 139, 96, 86, 253, 8, 163, 18, 227, 191, 220, 7, 185, 31, 72, 33, 172, 98, 115, 238, 145, 119, 54, 46, 173, 6, 275, 11, 167, 156, 262, 36, 62, 68, 12, 77, 264, 107, 75, 223, 212, 288, 129, 24, 53, 25, 184, 232, 125, 268, 150, 9, 102, 64, 101, 26, 183, 203, 128, 94, 196, 138, 180, 206, 79, 133, 56, 100, 182, 143, 243, 66, 169, 120, 276, 187, 259, 286, 80, 106, 249, 134, 83, 229, 279, 60, 149, 50, 188, 226, 152, 103, 117, 136, 269, 97, 38, 202, 240, 157, 34, 93, 199, 112, 21, 92, 148, 81, 204, 164, 168, 29, 186, 146, 216, 22, 211, 233, 207, 3, 87, 155, 174, 239, 14, 266, 110, 215, 231, 277, 189, 178, 74, 161, 160, 10, 45, 197, 5, 153, 176, 222, 195, 104, 141, 95, 91, 52, 273, 70, 43, 209, 137, 218, 281, 198, 205, 154, 162, 267, 255, 151, 213, 181, 35, 252, 245, 234, 230, 170, 39, 73, 165, 58, 179, 89, 284, 114, 4, 236, 175, 84, 123, 171, 17, 88, 159, 224, 135, 130, 248, 221, 235, 15, 271, 241, 177, 116, 190, 258, 225, 44, 113, 244, 282, 289, 144, 142, 274, 40, 194, 247, 265, 208, 257, 131, 242, 278, 55, 250, 228, 263 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "16", "1 -0.36", "10 0.28", "12 0.08", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.09", "18 0.63", "2 -0.65", "3 -0.57", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "40 0.5" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 9, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "8", "1 1 acceptor", "1 11 hydrophobe", "1 2 acceptor", "1 3 acceptor", "3 2 3 18 anion", "3 4 6 8 hydrophobe", "3 5 7 9 hydrophobe", "6 12 13 14 15 16 17 rings" } } }, count { heavy-atom 18, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }