PC-Compounds ::= { { id { id cid 23135881 }, 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 }, element { o, o, 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, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 13, 13, 13 }, aid2 { 12, 35, 12, 4, 8, 9, 10, 5, 14, 15, 6, 16, 17, 7, 12, 18, 11, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 13, 30, 31, 32, 33, 34 }, order { 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, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 5, top 7, bottom 12, below 18, parity any, type tetrahedral } }, 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 }, conformers { { x { { 14096, 10, -4 }, { 14169, 10, -4 }, { -29777, 10, -4 }, { -1554, 10, -3 }, { -3885, 10, -4 }, { 9857, 10, -4 }, { 21314, 10, -4 }, { -32243, 10, -4 }, { -30956, 10, -4 }, { -40582, 10, -4 }, { 34852, 10, -4 }, { 12997, 10, -4 }, { 45698, 10, -4 }, { -14627, 10, -4 }, { -14478, 10, -4 }, { -4451, 10, -4 }, { -4635, 10, -4 }, { 968, 10, -3 }, { 18894, 10, -4 }, { 22106, 10, -4 }, { -30804, 10, -4 }, { -42491, 10, -4 }, { -25528, 10, -4 }, { -28152, 10, -4 }, { -41275, 10, -4 }, { -24731, 10, -4 }, { -50643, 10, -4 }, { -39311, 10, -4 }, { -40066, 10, -4 }, { 34113, 10, -4 }, { 37844, 10, -4 }, { 46902, 10, -4 }, { 55288, 10, -4 }, { 4329, 10, -3 }, { 15987, 10, -4 } }, y { { -21607, 10, -4 }, { -17501, 10, -4 }, { 2882, 10, -4 }, { -448, 10, -4 }, { 523, 10, -3 }, { 918, 10, -4 }, { 978, 10, -3 }, { 18057, 10, -4 }, { -2475, 10, -4 }, { -3873, 10, -4 }, { 6512, 10, -4 }, { -13464, 10, -4 }, { 15989, 10, -4 }, { 3224, 10, -4 }, { -11363, 10, -4 }, { 16171, 10, -4 }, { 2088, 10, -4 }, { 1686, 10, -4 }, { 20278, 10, -4 }, { 8855, 10, -4 }, { 22407, 10, -4 }, { 20323, 10, -4 }, { 23217, 10, -4 }, { -13053, 10, -4 }, { -1631, 10, -4 }, { 3108, 10, -4 }, { -1716, 10, -4 }, { -14755, 10, -4 }, { -364, 10, -4 }, { 7248, 10, -4 }, { -3755, 10, -4 }, { 15289, 10, -4 }, { 13497, 10, -4 }, { 26362, 10, -4 }, { -30878, 10, -4 } }, z { { -9919, 10, -4 }, { 12395, 10, -4 }, { -515, 10, -4 }, { -5749, 10, -4 }, { 2539, 10, -4 }, { -3002, 10, -4 }, { 2218, 10, -4 }, { -273, 10, -4 }, { 13893, 10, -4 }, { -9121, 10, -4 }, { -4132, 10, -4 }, { 897, 10, -4 }, { 769, 10, -4 }, { -16058, 10, -4 }, { -632, 10, -3 }, { 2386, 10, -4 }, { 12996, 10, -4 }, { -13951, 10, -4 }, { 127, 10, -4 }, { 13127, 10, -4 }, { -10225, 10, -4 }, { 2891, 10, -4 }, { 6663, 10, -4 }, { 14457, 10, -4 }, { 17508, 10, -4 }, { 20957, 10, -4 }, { -5356, 10, -4 }, { -9218, 10, -4 }, { -19487, 10, -4 }, { -15043, 10, -4 }, { -1758, 10, -4 }, { 11627, 10, -4 }, { -388, 10, -3 }, { -1767, 10, -4 }, { -7333, 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 "0161068900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 197802, 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 { 36125, 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 { "10219947 1 17894910750150237276", "107287 299 18410860953449427202", "10922049 32 18336834177600249782", "10980938 120 18342455919938242660", "12346645 44 18411698798648105588", "12932764 1 12751235870535847229", "13380535 76 18335983146546491762", "14123255 52 18342735243289546276", "14144814 61 18201716228607511741", "14178342 30 17313116224138382297", "15219456 202 18186807958603941034", "15375358 24 17603580825034287237", "15775835 57 18201721743345597773", "170605 34 18410293605660510838", "18186145 218 17988933309620037176", "201361 129 18341619161593455384", "20279233 1 17167863054444224315", "204376 136 18262802990044257900", "20645464 45 17313106354361610009", "20645477 70 18338510825347974695", "21499 59 18340485664015930332", "21501502 16 18265326218806155545", "21524375 3 18337106882111408244", "21730867 7 18335703823279506430", "22094290 60 15410903976119798193", "23402539 116 16515672399221589567", "23402655 69 18342167844071824909", "23557571 272 16226045587562986101", "3248919 1 17603594010631358733", "366044 4 18341612668130145100", "449060 50 18333737905517171653", "4990 188 17918281952330750628", "58051976 378 18335139829838981751", "603831 33 18270382967535134047", "633830 44 18409453583293598620", "7364860 26 18270964514480727422", "81228 2 17400347344858973930", "81539 233 18187363233904523966" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 2558, 10, -1 }, { 792, 10, -2 }, { 181, 10, -2 }, { 103, 10, -2 }, { 114, 10, -2 }, { 48, 10, -2 }, { -19, 10, -2 }, { -348, 10, -2 }, { 45, 10, -2 }, { 98, 10, -2 }, { 2, 10, -2 }, { -53, 10, -2 }, { 32, 10, -2 }, { -2, 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 { 476211, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 162, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 220, 200, 201, 205, 106, 188, 209, 86, 109, 223, 134, 202, 199, 167, 213, 155, 28, 55, 168, 160, 190, 185, 206, 175, 140, 217, 186, 169, 203, 170, 143, 192, 183, 178, 222, 193, 133, 105, 215, 207, 172, 136, 198, 138, 26, 92, 179, 88, 157, 214, 118, 166, 176, 219, 158, 181, 197, 57, 53, 131, 151, 48, 212, 20, 221, 124, 145, 46, 78, 154, 159, 150, 45, 177, 104, 107, 184, 32, 4, 15, 173, 218, 54, 180, 114, 103, 174, 17, 3, 125, 111, 23, 91, 165, 195, 211, 85, 139, 67, 191, 38, 62, 153, 90, 24, 97, 182, 60, 59, 25, 14, 126, 19, 149, 120, 216, 189, 112, 27, 128, 163, 66, 208, 40, 135, 22, 116, 130, 74, 95, 31, 171, 146, 156, 44, 196, 93, 108, 63, 194, 80, 204, 144, 122, 142, 64, 148, 30, 56, 117, 76, 132, 71, 162, 187, 161, 8, 102, 110, 121, 113, 96, 84, 210, 29, 115, 34, 42, 99, 164, 65, 152, 47, 73, 43, 61, 137, 52, 119, 51, 98, 13, 79, 39, 68, 7, 6, 33, 141, 100, 147, 10, 75, 69, 72, 41, 129, 16, 37, 21, 58, 82, 12, 127, 87, 70, 77, 49, 101, 83, 50, 2, 11, 36, 35, 89, 9, 123, 5, 94, 18, 81 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "5", "1 -0.65", "12 0.66", "2 -0.57", "35 0.5", "6 0.06" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 6, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "7", "1 1 acceptor", "1 13 hydrophobe", "1 2 acceptor", "3 1 2 12 anion", "3 3 4 5 hydrophobe", "3 6 7 11 hydrophobe", "4 3 8 9 10 hydrophobe" } } }, count { heavy-atom 13, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }