PC-Compounds ::= { { id { id cid 22334931 }, 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 }, element { s, f, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 6, 6, 7, 7, 7, 7, 8, 9, 9, 11, 11, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 22 }, aid2 { 10, 22, 13, 23, 36, 23, 8, 11, 10, 12, 8, 9, 24, 25, 10, 13, 14, 12, 15, 16, 17, 18, 26, 19, 27, 20, 28, 21, 29, 21, 30, 20, 31, 32, 33, 23, 34, 35 }, order { single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, double, single, double, double, double, single, single, single, single, single, single, single, single, double, single, double, single, single, 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 }, conformers { { x { { 6352, 10, -4 }, { 35753, 10, -4 }, { -2224, 10, -4 }, { 17368, 10, -4 }, { -11262, 10, -4 }, { -17348, 10, -4 }, { 10952, 10, -4 }, { -2309, 10, -4 }, { 2108, 10, -3 }, { -5309, 10, -4 }, { -23357, 10, -4 }, { -26438, 10, -4 }, { 33077, 10, -4 }, { 18384, 10, -4 }, { -3302, 10, -3 }, { -3907, 10, -3 }, { 42376, 10, -4 }, { 27684, 10, -4 }, { -4563, 10, -3 }, { -48668, 10, -4 }, { 39678, 10, -4 }, { -3238, 10, -4 }, { 5169, 10, -4 }, { 14968, 10, -4 }, { 9536, 10, -4 }, { 9164, 10, -4 }, { -30769, 10, -4 }, { -41585, 10, -4 }, { 51714, 10, -4 }, { 25597, 10, -4 }, { -53016, 10, -4 }, { -58454, 10, -4 }, { 46922, 10, -4 }, { -12061, 10, -4 }, { -6269, 10, -4 }, { 3378, 10, -4 } }, y { { 19456, 10, -4 }, { 3026, 10, -4 }, { 56746, 10, -4 }, { 45366, 10, -4 }, { -16515, 10, -4 }, { 8852, 10, -4 }, { -9892, 10, -4 }, { -6484, 10, -4 }, { -14903, 10, -4 }, { 6019, 10, -4 }, { -13886, 10, -4 }, { -1041, 10, -4 }, { -804, 10, -3 }, { -26403, 10, -4 }, { -23893, 10, -4 }, { 1325, 10, -4 }, { -12678, 10, -4 }, { -3104, 10, -3 }, { -21423, 10, -4 }, { -876, 10, -3 }, { -24177, 10, -4 }, { 32956, 10, -4 }, { 45389, 10, -4 }, { -1637, 10, -4 }, { -17937, 10, -4 }, { -31973, 10, -4 }, { -33874, 10, -4 }, { 11214, 10, -4 }, { -7331, 10, -4 }, { -40009, 10, -4 }, { -29366, 10, -4 }, { -6702, 10, -4 }, { -27791, 10, -4 }, { 3487, 10, -3 }, { 30466, 10, -4 }, { 6479, 10, -3 } }, z { { 4829, 10, -4 }, { 10081, 10, -4 }, { -2351, 10, -4 }, { -4129, 10, -4 }, { 8641, 10, -4 }, { -922, 10, -4 }, { 14994, 10, -4 }, { 9082, 10, -4 }, { 4894, 10, -4 }, { 4369, 10, -4 }, { 3388, 10, -4 }, { -1453, 10, -4 }, { 3008, 10, -4 }, { -2525, 10, -4 }, { 2676, 10, -4 }, { -6827, 10, -4 }, { -6299, 10, -4 }, { -11832, 10, -4 }, { -2723, 10, -4 }, { -7493, 10, -4 }, { -13718, 10, -4 }, { -2617, 10, -4 }, { -3075, 10, -4 }, { 20979, 10, -4 }, { 2236, 10, -3 }, { -1125, 10, -4 }, { 6382, 10, -4 }, { -10607, 10, -4 }, { -7767, 10, -4 }, { -17589, 10, -4 }, { -3184, 10, -4 }, { -11722, 10, -4 }, { -2096, 10, -3 }, { 3572, 10, -4 }, { -12827, 10, -4 }, { -2731, 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 "0154CDD300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 591628, 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 { 40696, 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 18263640680165418207", "11045515 52 18339929212094807225", "12160290 23 17608931984496357984", "12173636 292 17688586057141443060", "12553582 1 18336825286844172955", "12788726 201 18045784494135581283", "13681431 1 18340490066099049889", "13690498 29 17767991756619660430", "138480 1 18338236067220079716", "14251757 5 18120937196679802605", "14508225 48 18340484474077913261", "15081414 286 18338521940332810129", "15230672 131 17324927444871410884", "15403338 16 17244384734679919696", "15475509 8 18199472057083031781", "15664445 248 18409443713216003314", "15961568 22 18409443718196947960", "1813 80 18341897376806136843", "18785283 64 18120377811501413227", "19591789 44 17403175894266734545", "20775438 99 17692206852069447588", "21285901 2 17843679959363219415", "21344244 246 18124599949089735662", "23557571 272 18337100160339981362", "23558518 356 17756990004332123170", "23559900 14 18267011933624876777", "26353 1 18411416185304575733", "314173 41 18409447003208684419", "3298306 158 17831024889781220756", "38695281 34 17763463215705231240", "46194498 28 18192979634057938823", "532947 4 18122632918414068708", "6443956 14 18409165553748524492", "6669772 16 17621896700099119700", "6913067 236 18129639951552134434", "7164475 11 18048311150735334466", "7364860 26 18193271025744513041", "7399639 24 18129643241686441578", "81228 2 18267024964070499640", "9709674 26 18265048223001329443" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4482, 10, -1 }, { 792, 10, -2 }, { 601, 10, -2 }, { 108, 10, -2 }, { 217, 10, -2 }, { 1286, 10, -2 }, { -5, 10, -2 }, { -845, 10, -2 }, { 257, 10, -2 }, { -123, 10, -2 }, { 159, 10, -2 }, { -57, 10, -2 }, { -46, 10, -2 }, { 88, 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 { 965966, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2491, 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, 55, 11, 3, 57, 23, 64, 85, 29, 53, 86, 77, 74, 93, 96, 98, 106, 10, 80, 54, 26, 4, 61, 59, 48, 44, 12, 87, 33, 105, 69, 39, 71, 99, 17, 78, 73, 75, 67, 13, 58, 65, 76, 101, 28, 32, 91, 19, 92, 68, 100, 94, 51, 82, 41, 56, 60, 14, 40, 62, 18, 89, 15, 66, 42, 25, 63, 9, 30, 102, 46, 7, 37, 2, 36, 84, 104, 79, 103, 70, 81, 38, 22, 5, 95, 97, 45, 47, 35, 50, 83, 8, 88, 34, 52, 49, 43, 31, 72, 27, 21, 20, 16, 90, 6, 24 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.33", "10 0.41", "11 0.31", "12 0.31", "13 0.19", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.19", "20 -0.15", "21 -0.15", "22 0.29", "23 0.66", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.65", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "36 0.5", "4 -0.57", "5 -0.62", "6 -0.62", "7 0.29", "8 0.17", "9 -0.14" } }, { 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 { 5, 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 { "8", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "3 3 4 23 anion", "6 11 12 15 16 19 20 rings", "6 5 6 8 10 11 12 rings", "6 9 13 14 17 18 21 rings" } } }, count { heavy-atom 23, 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 } } }