PC-Compounds ::= { { id { id cid 69434712 }, 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 }, element { cl, s, f, o, o, o, o, n, 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, 2, 2, 2, 2, 3, 4, 4, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 14, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 24, 24, 24 }, aid2 { 17, 5, 6, 8, 11, 23, 16, 24, 13, 13, 26, 12, 14, 15, 13, 17, 18, 12, 25, 27, 16, 28, 19, 29, 20, 21, 22, 30, 20, 31, 32, 23, 33, 23, 34, 35, 36, 37 }, order { single, double, double, single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single } }, stereo { planar { left 11, ltop 2, lbottom 25, right 12, rtop 9, rbottom 27, parity any, type planar } }, 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 }, conformers { { x { { 11649, 10, -4 }, { 3069, 10, -4 }, { 58021, 10, -4 }, { -4209, 10, -3 }, { 7778, 10, -4 }, { 556, 10, -4 }, { 14814, 10, -4 }, { 14681, 10, -4 }, { -284, 10, -2 }, { 29085, 10, -4 }, { -11192, 10, -4 }, { -16495, 10, -4 }, { 18988, 10, -4 }, { -29546, 10, -4 }, { -38672, 10, -4 }, { -40966, 10, -4 }, { 26641, 10, -4 }, { 41306, 10, -4 }, { -50091, 10, -4 }, { -51239, 10, -4 }, { 36418, 10, -4 }, { 51081, 10, -4 }, { 48637, 10, -4 }, { -54034, 10, -4 }, { -15403, 10, -4 }, { 1819, 10, -3 }, { -11622, 10, -4 }, { -21589, 10, -4 }, { -38176, 10, -4 }, { 43392, 10, -4 }, { -58101, 10, -4 }, { -60377, 10, -4 }, { 34675, 10, -4 }, { 60599, 10, -4 }, { -62873, 10, -4 }, { -55005, 10, -4 }, { -53235, 10, -4 } }, y { { 19375, 10, -4 }, { -3065, 10, -3 }, { 28429, 10, -4 }, { 2818, 10, -3 }, { -39878, 10, -4 }, { -35622, 10, -4 }, { -11581, 10, -4 }, { -17959, 10, -4 }, { -5406, 10, -4 }, { 39, 10, -3 }, { -22969, 10, -4 }, { -13051, 10, -4 }, { -10057, 10, -4 }, { 7883, 10, -4 }, { -11367, 10, -4 }, { 15212, 10, -4 }, { 13928, 10, -4 }, { -3676, 10, -4 }, { -4037, 10, -4 }, { 9252, 10, -4 }, { 234, 10, -2 }, { 5795, 10, -4 }, { 19333, 10, -4 }, { 35078, 10, -4 }, { -26199, 10, -4 }, { -15679, 10, -4 }, { -10104, 10, -4 }, { 12643, 10, -4 }, { -2174, 10, -3 }, { -14189, 10, -4 }, { -8694, 10, -4 }, { 14353, 10, -4 }, { 33987, 10, -4 }, { 2634, 10, -4 }, { 30534, 10, -4 }, { 35964, 10, -4 }, { 45249, 10, -4 } }, z { { 11896, 10, -4 }, { -4002, 10, -4 }, { -6068, 10, -4 }, { -7092, 10, -4 }, { 6224, 10, -4 }, { -1745, 10, -3 }, { 1745, 10, -3 }, { -509, 10, -3 }, { -2263, 10, -4 }, { 2967, 10, -4 }, { 1829, 10, -4 }, { -5634, 10, -4 }, { 6041, 10, -4 }, { -6344, 10, -4 }, { 5054, 10, -4 }, { -3111, 10, -4 }, { 5278, 10, -4 }, { -239, 10, -3 }, { 829, 10, -3 }, { 4206, 10, -4 }, { 2227, 10, -4 }, { -5444, 10, -4 }, { -3134, 10, -4 }, { -3439, 10, -4 }, { 11273, 10, -4 }, { -14482, 10, -4 }, { -14909, 10, -4 }, { -12035, 10, -4 }, { 8262, 10, -4 }, { -4206, 10, -4 }, { 13958, 10, -4 }, { 7052, 10, -4 }, { 3963, 10, -4 }, { -9609, 10, -4 }, { -8042, 10, -4 }, { 7434, 10, -4 }, { -7414, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "04237D5800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 665578, 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 { 35541, 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 { "10483366 6 18054239735118633014", "11014199 57 17400642018059285886", "11720765 8 17702107963689852766", "12107183 9 18334562535407351514", "12363563 72 9079121097805831923", "12633257 1 17898274014580603051", "12769317 202 18270675364312887283", "12788726 201 17977929512765732635", "12925494 130 18337670790275904321", "13402501 40 18410858771954447305", "13544653 18 9727642721428997138", "13944108 23 17980199682149125101", "14114206 34 16845299310971204009", "14114211 80 18130520686040243425", "14251757 5 18198068177754718400", "14251764 38 17979633438625304457", "14251764 75 18411426089821550225", "14341114 328 16443073823703077318", "1454969 45 18269835475691893375", "14790565 3 18409171038659378628", "151778 21 18339354163376697043", "15575132 122 18409444821728892453", "21033648 29 18341886432918633392", "21279426 13 18342746178613677956", "21756936 100 18265610064778821974", "21864079 5 18411127039711355591", "23559900 14 17977945683976549719", "2637199 183 18411138060613547306", "2838139 119 18410571807956596590", "3298306 158 18342453716825728701", "4058900 60 18335430014829994843", "5283173 99 18053099812180673824", "57724786 102 17912655609829673481", "59755656 520 17241041128435803546", "613672 6 10737272546436117689", "7808743 9 18337952419100440290", "7970288 3 9583526403624112580" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4639, 10, -1 }, { 1266, 10, -2 }, { 448, 10, -2 }, { 106, 10, -2 }, { 191, 10, -2 }, { 147, 10, -2 }, { 9, 10, -2 }, { -1323, 10, -2 }, { -112, 10, -2 }, { 61, 10, -2 }, { -85, 10, -2 }, { -6, 10, -2 }, { 31, 10, -2 }, { 46, 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 { 964541, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2672, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 167, 37, 127, 95, 105, 146, 54, 97, 30, 94, 98, 130, 176, 151, 50, 157, 15, 114, 168, 171, 44, 84, 126, 69, 174, 38, 72, 175, 131, 80, 109, 135, 124, 169, 39, 74, 59, 62, 118, 92, 141, 48, 34, 139, 143, 112, 133, 61, 99, 43, 153, 164, 65, 156, 91, 24, 125, 40, 88, 161, 160, 101, 78, 41, 173, 144, 165, 172, 64, 47, 90, 76, 75, 4, 158, 134, 87, 152, 81, 67, 27, 113, 21, 73, 115, 46, 142, 119, 103, 132, 20, 93, 100, 63, 28, 55, 66, 18, 79, 52, 32, 16, 166, 162, 111, 70, 110, 170, 159, 56, 82, 6, 86, 148, 116, 51, 9, 138, 96, 53, 77, 122, 104, 35, 89, 128, 33, 123, 163, 71, 129, 85, 102, 136, 42, 83, 17, 145, 58, 149, 107, 14, 29, 150, 137, 36, 45, 108, 121, 68, 10, 60, 147, 140, 49, 154, 31, 12, 57, 106, 120, 5, 117, 19, 23, 22, 7, 8, 155, 13, 26, 25, 3, 2, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.18", "10 0.09", "11 -0.17", "12 -0.18", "13 0.72", "14 -0.15", "15 -0.15", "16 0.08", "17 0.18", "18 -0.15", "19 -0.15", "2 1.45", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.19", "24 0.28", "25 0.15", "26 0.42", "27 0.15", "28 0.15", "29 0.15", "3 -0.19", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "4 -0.36", "5 -0.65", "6 -0.65", "7 -0.57", "8 -0.79", "9 0.03" } }, { 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 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "6 10 17 18 21 22 23 rings", "6 9 14 15 16 19 20 rings" } } }, count { heavy-atom 24, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 2 } } }