PC-Compounds ::= { { id { id cid 68794 }, 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 }, element { cl, o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20 }, aid2 { 18, 6, 12, 7, 15, 13, 6, 13, 30, 7, 8, 9, 21, 10, 22, 23, 11, 24, 25, 11, 26, 27, 28, 29, 13, 14, 31, 32, 33, 34, 16, 17, 18, 35, 19, 36, 20, 20, 37, 38 }, order { single, 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 } }, stereo { tetrahedral { center 6, above 2, top 5, bottom 7, below 8, parity any, type tetrahedral }, tetrahedral { center 7, above 3, top 6, bottom 9, below 21, parity any, type tetrahedral }, tetrahedral { center 12, above 2, top 13, bottom 14, below 31, 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 }, conformers { { x { { -44423, 10, -4 }, { 10105, 10, -4 }, { -3274, 10, -4 }, { 26116, 10, -4 }, { 22259, 10, -4 }, { 16732, 10, -4 }, { 6352, 10, -4 }, { 27767, 10, -4 }, { 12781, 10, -4 }, { 34174, 10, -4 }, { 23737, 10, -4 }, { 16239, 10, -4 }, { 22102, 10, -4 }, { 5822, 10, -4 }, { -16245, 10, -4 }, { -22897, 10, -4 }, { -22684, 10, -4 }, { -36124, 10, -4 }, { -35909, 10, -4 }, { -42629, 10, -4 }, { 1464, 10, -4 }, { 23513, 10, -4 }, { 35532, 10, -4 }, { 16905, 10, -4 }, { 5168, 10, -4 }, { 41389, 10, -4 }, { 39812, 10, -4 }, { 28603, 10, -4 }, { 1923, 10, -3 }, { 26091, 10, -4 }, { 24284, 10, -4 }, { -178, 10, -3 }, { 643, 10, -4 }, { 10383, 10, -4 }, { -1779, 10, -3 }, { -17645, 10, -4 }, { -40983, 10, -4 }, { -52936, 10, -4 } }, y { { -21215, 10, -4 }, { -8934, 10, -4 }, { 6259, 10, -4 }, { -27825, 10, -4 }, { -5532, 10, -4 }, { 1368, 10, -4 }, { 1197, 10, -3 }, { 756, 10, -3 }, { 24172, 10, -4 }, { 19777, 10, -4 }, { 30176, 10, -4 }, { -21497, 10, -4 }, { -19214, 10, -4 }, { -32467, 10, -4 }, { 608, 10, -3 }, { -6062, 10, -4 }, { 18043, 10, -4 }, { -6242, 10, -4 }, { 17862, 10, -4 }, { 572, 10, -3 }, { 15302, 10, -4 }, { 10462, 10, -4 }, { 152, 10, -4 }, { 21385, 10, -4 }, { 31766, 10, -4 }, { 24287, 10, -4 }, { 16669, 10, -4 }, { 38423, 10, -4 }, { 34448, 10, -4 }, { -1002, 10, -4 }, { -23477, 10, -4 }, { -30842, 10, -4 }, { -32738, 10, -4 }, { -42243, 10, -4 }, { -15318, 10, -4 }, { 27592, 10, -4 }, { 27178, 10, -4 }, { 5734, 10, -4 } }, z { { -2333, 10, -4 }, { -1079, 10, -3 }, { 9552, 10, -4 }, { 13838, 10, -4 }, { 8046, 10, -4 }, { -3258, 10, -4 }, { 707, 10, -4 }, { -11982, 10, -4 }, { 7315, 10, -4 }, { -5413, 10, -4 }, { -1429, 10, -4 }, { -7513, 10, -4 }, { 6179, 10, -4 }, { -769, 10, -3 }, { 5205, 10, -4 }, { 3826, 10, -4 }, { 22, 10, -2 }, { -604, 10, -4 }, { -2228, 10, -4 }, { -363, 10, -3 }, { -8575, 10, -4 }, { -21682, 10, -4 }, { -14271, 10, -4 }, { 17097, 10, -4 }, { 9433, 10, -4 }, { -1232, 10, -3 }, { 3466, 10, -4 }, { 39, 10, -2 }, { -10473, 10, -4 }, { 16283, 10, -4 }, { -14672, 10, -4 }, { 11, 10, -4 }, { -17331, 10, -4 }, { -5842, 10, -4 }, { 6303, 10, -4 }, { 3334, 10, -4 }, { -4562, 10, -4 }, { -7085, 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 "00010CBA00000012" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 518555, 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 { 35532, 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 { "10090160 65 18046904063619475101", "10616163 171 18340208587333799935", "10759866 29 18334857263703538991", "11265709 11 17902231109657993786", "11578080 2 17024294237579411364", "116883 192 17763463915742709116", "12553582 1 17907876006227924043", "12633257 1 18267587901645212703", "12730499 353 18336838579994729321", "12788726 201 17202216127308409561", "13004483 165 17322657583922693130", "13083527 12 18188474792962869272", "14178342 30 18201155425826600097", "14181834 199 18188218585078320388", "15163728 17 16301245615945348956", "15442244 35 18193557766145718633", "16945 1 18197509432299895265", "17134984 74 17768504430208154375", "17492 89 18409446964812987283", "19591789 44 18124880315484835614", "20567600 347 18116710909899689450", "20600515 1 17909260291678361794", "20626108 58 18265877091237778931", "20645477 70 18410573972815149541", "21421861 104 18268166283200059233", "21501502 16 18410576158864111729", "21524375 3 18267030646655123036", "21618674 54 18408320008327696405", "221490 88 18410866463945507743", "22393880 68 18412269440682278245", "2255824 54 18411423920672797676", "23184049 29 18194119612170920169", "23419403 2 17680398110609695596", "23559900 14 18341322293469708681", "238 59 18337962293151074195", "257057 1 17975410209882777880", "2748010 2 17691702494001134264", "2871803 45 18269275845167176647", "3052486 1 17547555437294724979", "3060560 45 18337392763598334580", "33824 294 18339924947397932499", "3759504 43 17826241967309000756", "4280585 95 17910126707116123022", "5265222 85 15602324153138390446", "53777708 50 18410578366503669297", "58051976 378 18341894134042369037", "6138700 20 18410020910462188188", "7364860 26 18411139104311549656", "74978 22 18338803286792895537", "81228 2 17402902124360801536", "9709674 26 18408890633329796387" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39087, 10, -2 }, { 723, 10, -2 }, { 37, 10, -1 }, { 102, 10, -2 }, { 731, 10, -2 }, { 148, 10, -2 }, { 4, 10, -2 }, { -69, 10, -2 }, { -86, 10, -2 }, { -209, 10, -2 }, { 5, 10, -2 }, { -59, 10, -2 }, { 31, 10, -2 }, { -6, 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 { 824385, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2202, 10, -1 } } } } }, 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 { 18, 145, 140, 76, 60, 58, 126, 153, 154, 111, 142, 3, 151, 41, 125, 134, 148, 110, 139, 115, 36, 77, 79, 164, 81, 97, 165, 89, 47, 103, 166, 123, 138, 62, 99, 101, 131, 61, 132, 21, 88, 54, 53, 49, 114, 45, 122, 91, 96, 112, 143, 72, 28, 50, 65, 57, 52, 93, 162, 152, 163, 70, 27, 75, 127, 51, 161, 117, 108, 7, 141, 109, 149, 129, 35, 136, 94, 121, 85, 157, 32, 107, 133, 11, 119, 113, 42, 48, 104, 14, 83, 33, 159, 116, 12, 55, 5, 80, 38, 56, 130, 86, 158, 92, 22, 137, 120, 100, 39, 90, 25, 29, 8, 17, 106, 43, 1, 156, 105, 128, 6, 31, 146, 71, 135, 95, 46, 144, 40, 2, 74, 30, 155, 20, 82, 19, 150, 73, 118, 16, 23, 69, 64, 67, 15, 24, 26, 87, 13, 59, 44, 10, 78, 98, 63, 102, 124, 34, 9, 160, 147, 84, 37, 66, 4, 68 } } } } }, 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", "12 0.34", "13 0.57", "15 0.08", "16 -0.15", "17 -0.15", "18 0.18", "19 -0.15", "2 -0.56", "20 -0.15", "3 -0.36", "30 0.37", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.57", "5 -0.73", "6 0.58", "7 0.28" } }, { 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 { 36, 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "5 2 5 6 12 13 rings", "6 15 16 17 18 19 20 rings", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 20, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }