PC-Compounds ::= { { id { id cid 54635591 }, 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, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72 }, element { f, o, o, o, o, o, n, n, n, n, c, c, c, c, c, c, c, c, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 19, 19, 19, 20, 20, 20, 21, 22, 22, 22, 23, 23, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 30, 32, 32, 33, 33, 34, 34, 35, 36, 36, 37 }, aid2 { 35, 12, 25, 17, 24, 18, 21, 31, 13, 14, 18, 15, 21, 22, 29, 31, 67, 31, 32, 68, 12, 13, 16, 38, 15, 39, 40, 41, 17, 19, 42, 43, 44, 45, 46, 47, 48, 49, 20, 50, 51, 52, 26, 53, 54, 23, 55, 56, 57, 24, 27, 28, 58, 59, 60, 61, 62, 63, 29, 64, 30, 65, 30, 66, 33, 34, 35, 69, 36, 70, 37, 37, 71, 72 }, order { single, single, single, single, single, double, double, 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, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 11, above 12, top 13, bottom 16, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 2, top 11, bottom 15, below 39, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 7, top 17, bottom 19, below 42, parity clockwise, 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, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72 }, conformers { { x { { 76927, 10, -4 }, { -20588, 10, -4 }, { -28875, 10, -4 }, { -40487, 10, -4 }, { -10471, 10, -4 }, { 33939, 10, -4 }, { -45461, 10, -4 }, { -12781, 10, -4 }, { 23209, 10, -4 }, { 4565, 10, -3 }, { -36994, 10, -4 }, { -22348, 10, -4 }, { -46839, 10, -4 }, { -50326, 10, -4 }, { -11702, 10, -4 }, { -41357, 10, -4 }, { -40169, 10, -4 }, { -41697, 10, -4 }, { -63789, 10, -4 }, { -39113, 10, -4 }, { -10048, 10, -4 }, { -16371, 10, -4 }, { -6621, 10, -4 }, { -16425, 10, -4 }, { -9978, 10, -4 }, { -35553, 10, -4 }, { 6588, 10, -4 }, { -12655, 10, -4 }, { 10112, 10, -4 }, { 527, 10, -4 }, { 34291, 10, -4 }, { 58701, 10, -4 }, { 61434, 10, -4 }, { 68834, 10, -4 }, { 743, 10, -2 }, { 81701, 10, -4 }, { 84434, 10, -4 }, { -37892, 10, -4 }, { -20694, 10, -4 }, { -57176, 10, -4 }, { -4588, 10, -3 }, { -52065, 10, -4 }, { -11673, 10, -4 }, { -1728, 10, -4 }, { -34652, 10, -4 }, { -51409, 10, -4 }, { -41613, 10, -4 }, { -37838, 10, -4 }, { -44744, 10, -4 }, { -62877, 10, -4 }, { -67909, 10, -4 }, { -71039, 10, -4 }, { -31022, 10, -4 }, { -48207, 10, -4 }, { -897, 10, -3 }, { -16612, 10, -4 }, { -26262, 10, -4 }, { -10704, 10, -4 }, { -315, 10, -4 }, { -10395, 10, -4 }, { -436, 10, -2 }, { -3379, 10, -3 }, { -26436, 10, -4 }, { 13484, 10, -4 }, { -19538, 10, -4 }, { 3182, 10, -4 }, { 25, 10, -1 }, { 44451, 10, -4 }, { 54156, 10, -4 }, { 6684, 10, -3 }, { 89593, 10, -4 }, { 9445, 10, -3 } }, y { { 21217, 10, -4 }, { 7378, 10, -4 }, { 3072, 10, -4 }, { -28651, 10, -4 }, { 27226, 10, -4 }, { 6773, 10, -4 }, { -6662, 10, -4 }, { 2804, 10, -3 }, { -13518, 10, -4 }, { -13455, 10, -4 }, { 1551, 10, -3 }, { 11128, 10, -4 }, { 3594, 10, -4 }, { -2817, 10, -4 }, { 21715, 10, -4 }, { 26354, 10, -4 }, { -547, 10, -3 }, { -19943, 10, -4 }, { -9439, 10, -4 }, { -23748, 10, -4 }, { 21818, 10, -4 }, { 42176, 10, -4 }, { 7516, 10, -4 }, { -198, 10, -3 }, { -1926, 10, -4 }, { -38388, 10, -4 }, { 3834, 10, -4 }, { -15398, 10, -4 }, { -9605, 10, -4 }, { -1917, 10, -3 }, { -5435, 10, -4 }, { -9344, 10, -4 }, { 4178, 10, -4 }, { -18815, 10, -4 }, { 8233, 10, -4 }, { -1476, 10, -3 }, { -1238, 10, -4 }, { 1969, 10, -3 }, { 234, 10, -3 }, { 7236, 10, -4 }, { -792, 10, -4 }, { 8012, 10, -4 }, { 29557, 10, -4 }, { 17227, 10, -4 }, { 34982, 10, -4 }, { 29961, 10, -4 }, { 22533, 10, -4 }, { -16041, 10, -4 }, { -2498, 10, -4 }, { -20313, 10, -4 }, { -5659, 10, -4 }, { -7339, 10, -4 }, { -17746, 10, -4 }, { -22014, 10, -4 }, { 47731, 10, -4 }, { 46258, 10, -4 }, { 43392, 10, -4 }, { -6311, 10, -4 }, { 315, 10, -3 }, { -10032, 10, -4 }, { -44752, 10, -4 }, { -41206, 10, -4 }, { -40657, 10, -4 }, { 11826, 10, -4 }, { -2332, 10, -3 }, { -29709, 10, -4 }, { -23512, 10, -4 }, { -23465, 10, -4 }, { 12105, 10, -4 }, { -29383, 10, -4 }, { -22132, 10, -4 }, { 1921, 10, -4 } }, z { { 7816, 10, -4 }, { 28736, 10, -4 }, { -19697, 10, -4 }, { -2637, 10, -4 }, { -2485, 10, -3 }, { -4136, 10, -4 }, { 3464, 10, -4 }, { -1562, 10, -4 }, { -8844, 10, -4 }, { -3366, 10, -4 }, { 12802, 10, -4 }, { 15039, 10, -4 }, { 14046, 10, -4 }, { -10049, 10, -4 }, { 11679, 10, -4 }, { 22764, 10, -4 }, { -21333, 10, -4 }, { 6023, 10, -4 }, { -13117, 10, -4 }, { 2039, 10, -3 }, { -138, 10, -2 }, { -1647, 10, -4 }, { -13829, 10, -4 }, { -17263, 10, -4 }, { 30209, 10, -4 }, { 21279, 10, -4 }, { -11148, 10, -4 }, { -17804, 10, -4 }, { -11634, 10, -4 }, { -1495, 10, -3 }, { -5309, 10, -4 }, { 24, 10, -3 }, { 2299, 10, -4 }, { 1728, 10, -4 }, { 5848, 10, -4 }, { 5276, 10, -4 }, { 7338, 10, -4 }, { 2718, 10, -4 }, { 8775, 10, -4 }, { 13415, 10, -4 }, { 23996, 10, -4 }, { -9828, 10, -4 }, { 19355, 10, -4 }, { 12248, 10, -4 }, { 2258, 10, -3 }, { 20322, 10, -4 }, { 33026, 10, -4 }, { -22492, 10, -4 }, { -30853, 10, -4 }, { -13984, 10, -4 }, { -22532, 10, -4 }, { -5179, 10, -4 }, { 2448, 10, -3 }, { 26238, 10, -4 }, { 4187, 10, -4 }, { -11784, 10, -4 }, { 2816, 10, -4 }, { 40203, 10, -4 }, { 29527, 10, -4 }, { 22875, 10, -4 }, { 17436, 10, -4 }, { 31711, 10, -4 }, { 15642, 10, -4 }, { -8836, 10, -4 }, { -20495, 10, -4 }, { -15424, 10, -4 }, { -9425, 10, -4 }, { -4691, 10, -4 }, { 1343, 10, -4 }, { 151, 10, -4 }, { 6434, 10, -4 }, { 101, 10, -2 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0341AC4700000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1267153, 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 { 50797, 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 { "10369192 42 16271921628111399020", "10674148 151 15213293141270030775", "11135926 11 12396289357919761736", "11524674 6 16587739828634931474", "12104220 1 18334576828667862146", "13782708 43 15936408970784066014", "14674994 50 17240491350393211746", "15183329 4 8070027744837630520", "15338160 23 17917712357525261160", "16114785 44 18118123559531232789", "18336668 15 17846778529064331825", "19611394 137 18260829336998006042", "21756936 100 16558460882075041732", "23198884 109 10303806567001187904", "23559900 14 13984957267537021086", "392239 28 18113904870531915726", "4015057 19 12685104695716989406", "469060 322 18412266094934441957", "5085150 59 15068337909025248408", "5104073 3 18341038637625622858", "6009941 240 17822003229551020231" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 7049, 10, -1 }, { 1889, 10, -2 }, { 36, 10, -1 }, { 26, 10, -1 }, { 5265, 10, -2 }, { 122, 10, -2 }, { 84, 10, -2 }, { -539, 10, -2 }, { 543, 10, -2 }, { -394, 10, -2 }, { 1, 10, 0 }, { -401, 10, -2 }, { -1, 10, -2 }, { 3, 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 { 1472228, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3995, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 32, 21, 28, 94, 71, 16, 40, 115, 68, 78, 34, 96, 18, 75, 100, 93, 73, 91, 42, 51, 54, 50, 98, 69, 79, 61, 63, 86, 14, 39, 41, 95, 80, 72, 23, 4, 29, 43, 116, 81, 119, 74, 77, 67, 48, 66, 24, 62, 64, 108, 26, 110, 38, 70, 33, 60, 17, 118, 57, 120, 114, 89, 82, 37, 8, 20, 27, 85, 112, 25, 111, 121, 65, 52, 117, 99, 87, 45, 53, 49, 122, 12, 113, 46, 9, 97, 10, 56, 47, 106, 105, 107, 15, 30, 11, 88, 44, 35, 36, 19, 13, 109, 6, 90, 55, 76, 92, 31, 22, 2, 101, 1, 59, 7, 83, 58, 102, 103, 84, 104, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.19", "10 -0.55", "12 0.28", "13 0.3", "14 0.3", "15 0.3", "17 0.28", "18 0.57", "2 -0.56", "20 0.06", "21 0.54", "22 0.3", "23 0.09", "24 0.08", "25 0.28", "27 -0.15", "28 -0.15", "29 0.12", "3 -0.36", "30 -0.15", "31 0.69", "32 0.12", "33 -0.15", "34 -0.15", "35 0.19", "36 -0.15", "37 -0.15", "4 -0.57", "5 -0.57", "6 -0.57", "64 0.15", "65 0.15", "66 0.15", "67 0.37", "68 0.37", "69 0.15", "7 -0.66", "70 0.15", "71 0.15", "72 0.15", "8 -0.66", "9 -0.55" } }, { 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 { 88, 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 { "10", "1 10 donor", "1 2 acceptor", "1 26 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 9 donor", "6 23 24 27 28 29 30 rings", "6 32 33 34 35 36 37 rings" } } }, count { heavy-atom 37, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }