PC-Compounds ::= { { id { id cid 16760008 }, 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, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, element { cl, cl, n, n, c, c, c, c, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22 }, aid2 { 21, 23, 5, 11, 12, 6, 15, 16, 6, 7, 24, 8, 25, 9, 26, 27, 10, 28, 29, 10, 30, 31, 32, 33, 13, 34, 35, 14, 36, 37, 14, 38, 39, 40, 41, 17, 42, 43, 44, 45, 46, 18, 47, 48, 19, 20, 21, 49, 22, 50, 23, 23, 51 }, order { 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, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single } }, stereo { tetrahedral { center 5, above 3, top 7, bottom 6, below 24, parity counterclockwise, type tetrahedral }, tetrahedral { center 6, above 4, top 5, bottom 8, below 25, 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, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { 45903, 10, -4 }, { 66584, 10, -4 }, { -31769, 10, -4 }, { -9053, 10, -4 }, { -22685, 10, -4 }, { -20477, 10, -4 }, { -28085, 10, -4 }, { -32923, 10, -4 }, { -40416, 10, -4 }, { -38057, 10, -4 }, { -2699, 10, -3 }, { -33389, 10, -4 }, { -35596, 10, -4 }, { -39771, 10, -4 }, { 3464, 10, -4 }, { -9232, 10, -4 }, { 14725, 10, -4 }, { 27659, 10, -4 }, { 30717, 10, -4 }, { 3657, 10, -3 }, { 42687, 10, -4 }, { 48537, 10, -4 }, { 51597, 10, -4 }, { -13255, 10, -4 }, { -18163, 10, -4 }, { -30123, 10, -4 }, { -20192, 10, -4 }, { -32004, 10, -4 }, { -40913, 10, -4 }, { -43153, 10, -4 }, { -48942, 10, -4 }, { -47463, 10, -4 }, { -31055, 10, -4 }, { -28542, 10, -4 }, { -164, 10, -2 }, { -23775, 10, -4 }, { -39993, 10, -4 }, { -445, 10, -2 }, { -30088, 10, -4 }, { -50701, 10, -4 }, { -36444, 10, -4 }, { 2784, 10, -4 }, { 6232, 10, -4 }, { -16833, 10, -4 }, { -10219, 10, -4 }, { 93, 10, -4 }, { 16483, 10, -4 }, { 11967, 10, -4 }, { 23722, 10, -4 }, { 34287, 10, -4 }, { 55363, 10, -4 } }, y { { 23535, 10, -4 }, { 12795, 10, -4 }, { 11852, 10, -4 }, { -17821, 10, -4 }, { 1884, 10, -4 }, { -966, 10, -3 }, { -3233, 10, -4 }, { -18597, 10, -4 }, { -12163, 10, -4 }, { -23604, 10, -4 }, { 17415, 10, -4 }, { 23385, 10, -4 }, { 29844, 10, -4 }, { 33789, 10, -4 }, { -10772, 10, -4 }, { -30741, 10, -4 }, { -16109, 10, -4 }, { -876, 10, -3 }, { 2657, 10, -4 }, { -13383, 10, -4 }, { 9449, 10, -4 }, { -6588, 10, -4 }, { 4827, 10, -4 }, { 6976, 10, -4 }, { -5966, 10, -4 }, { 4797, 10, -4 }, { -9186, 10, -4 }, { -2681, 10, -3 }, { -12434, 10, -4 }, { -16265, 10, -4 }, { -6146, 10, -4 }, { -29032, 10, -4 }, { -30739, 10, -4 }, { 10775, 10, -4 }, { 20259, 10, -4 }, { 27148, 10, -4 }, { 21444, 10, -4 }, { 27635, 10, -4 }, { 37882, 10, -4 }, { 33536, 10, -4 }, { 43907, 10, -4 }, { -5, 10, -4 }, { -11619, 10, -4 }, { -37589, 10, -4 }, { -29793, 10, -4 }, { -36234, 10, -4 }, { -2681, 10, -3 }, { -15112, 10, -4 }, { 6232, 10, -4 }, { -22254, 10, -4 }, { -10329, 10, -4 } }, z { { 16496, 10, -4 }, { -5962, 10, -4 }, { -1636, 10, -4 }, { -1896, 10, -4 }, { 3835, 10, -4 }, { -6193, 10, -4 }, { 17302, 10, -4 }, { -7493, 10, -4 }, { 15838, 10, -4 }, { 6016, 10, -4 }, { -14289, 10, -4 }, { 7212, 10, -4 }, { -16008, 10, -4 }, { -1875, 10, -4 }, { -4531, 10, -4 }, { -8701, 10, -4 }, { 4331, 10, -4 }, { 1868, 10, -4 }, { 9277, 10, -4 }, { -7817, 10, -4 }, { 7003, 10, -4 }, { -10093, 10, -4 }, { -2683, 10, -4 }, { 6091, 10, -4 }, { -1625, 10, -3 }, { 24454, 10, -4 }, { 22104, 10, -4 }, { -14669, 10, -4 }, { -11875, 10, -4 }, { 25628, 10, -4 }, { 12462, 10, -4 }, { 4512, 10, -4 }, { 10487, 10, -4 }, { -22843, 10, -4 }, { -1382, 10, -3 }, { 10939, 10, -4 }, { 15715, 10, -4 }, { -22013, 10, -4 }, { -20999, 10, -4 }, { -1039, 10, -4 }, { 653, 10, -4 }, { -2708, 10, -4 }, { -1514, 10, -3 }, { -4838, 10, -4 }, { -19587, 10, -4 }, { -6985, 10, -4 }, { 2745, 10, -4 }, { 14916, 10, -4 }, { 16802, 10, -4 }, { -13665, 10, -4 }, { -17683, 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 "00FFBCC800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 494642, 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 { 25373, 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 { "10498660 4 18341887468305944528", "10670039 82 18261961842607079876", "11014199 57 17905328781637179334", "11101153 10 18116720818458254924", "11315181 36 12901541386296244806", "11405975 8 18116429246150477298", "11595378 159 18041551525035507418", "11796584 16 9943539492254756644", "12107183 9 17973432210119055154", "12363563 72 9510877319447831309", "12390115 104 18340498780534796356", "12403259 415 18272651277192607440", "12596602 18 16660924504080355704", "12616971 3 14405191698668764586", "12788726 201 18188478156176125963", "13073987 5 18260828207448338554", "13944108 23 17404021427272620076", "14142880 1 18113613461580686431", "14251751 93 18410012143315449243", "14251757 17 18273494576751721752", "14251764 75 18267591199621765145", "14468879 13 18263081029110338257", "14848178 96 18268703909884079388", "15183329 4 17846227644407021126", "15575132 122 18409448107115207551", "16994733 274 17097748216428980845", "17834072 32 18339923697304188021", "17844677 252 18408328795920331446", "17868525 174 18192986016532191274", "20645477 56 18272092738007393334", "21033648 29 18342450435486876984", "21095088 737 18271506659633834885", "21279426 13 18271815571557828390", "21315764 268 18342737463987858122", "21401589 2 18189619341755458745", "21864079 5 18341038671146435114", "221357 26 18059855116593689946", "22907989 373 17274805979135952375", "22956985 138 16598744020500465075", "23503958 25 18408325488463139208", "23559900 14 17986669277971926286", "26918003 58 10737274775825025534", "27216 239 18335703810864076955", "283562 15 18335416894333406251", "350125 39 18411986879569295633", "376196 1 17612021582912512285", "4371632 12 16412629510640100945", "46194498 28 17773606095234965276", "469060 322 17386009494052292509", "497634 4 17346041181368220351", "508706 21 18409722997648746268", "5104073 3 18114178593324961042", "5252454 2 18190175694079710212", "5281201 14 18060146461732411518", "633830 44 16988576662322556230", "7808743 9 18335137562175676076", "90127 26 18334586719977733202" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46711, 10, -2 }, { 1327, 10, -2 }, { 366, 10, -2 }, { 148, 10, -2 }, { 1763, 10, -2 }, { 162, 10, -2 }, { 24, 10, -2 }, { 652, 10, -2 }, { 5, 10, -2 }, { -469, 10, -2 }, { -71, 10, -2 }, { -56, 10, -2 }, { 45, 10, -2 }, { 22, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 951592, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2728, 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, 97, 239, 151, 149, 187, 72, 132, 33, 4, 92, 161, 121, 191, 180, 171, 224, 225, 150, 143, 64, 175, 39, 88, 206, 7, 109, 3, 55, 152, 42, 2, 115, 100, 153, 156, 235, 78, 87, 173, 22, 105, 38, 45, 54, 203, 128, 185, 5, 29, 216, 236, 9, 222, 24, 67, 138, 30, 41, 85, 190, 93, 21, 6, 182, 113, 111, 19, 8, 177, 142, 242, 77, 43, 199, 13, 172, 18, 231, 82, 196, 20, 75, 69, 208, 192, 229, 101, 127, 240, 230, 160, 12, 79, 154, 68, 15, 158, 155, 10, 126, 144, 233, 241, 110, 162, 186, 163, 81, 141, 11, 165, 86, 56, 226, 80, 164, 17, 170, 210, 237, 83, 107, 183, 188, 243, 205, 23, 200, 96, 194, 84, 234, 227, 213, 106, 166, 135, 116, 112, 193, 25, 120, 52, 63, 220, 214, 40, 61, 66, 212, 70, 169, 65, 207, 228, 130, 76, 53, 232, 90, 176, 73, 218, 221, 201, 28, 104, 58, 125, 159, 189, 62, 44, 244, 195, 46, 124, 157, 137, 198, 71, 51, 119, 32, 60, 179, 133, 147, 209, 148, 204, 202, 167, 27, 131, 238, 136, 174, 57, 74, 145, 89, 122, 16, 211, 94, 168, 146, 197, 129, 31, 59, 98, 48, 14, 178, 50, 118, 134, 102, 108, 34, 223, 91, 181, 219, 26, 99, 36, 123, 217, 49, 35, 215, 47, 95, 37, 184, 103, 114, 139, 117, 140 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.18", "11 0.27", "12 0.27", "15 0.27", "16 0.27", "17 0.14", "18 -0.14", "19 -0.15", "2 -0.18", "20 -0.15", "21 0.18", "22 -0.15", "23 0.18", "3 -0.81", "4 -0.81", "49 0.15", "5 0.27", "50 0.15", "51 0.15", "6 0.27" } }, { 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 { 72, 10, -1 } }, { 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 { "5", "1 3 cation", "1 4 cation", "5 3 11 12 13 14 rings", "6 18 19 20 21 22 23 rings", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 23, atom-chiral 2, atom-chiral-def 1, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }