PC-Compounds ::= { { id { id cid 46374265 }, 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 }, element { s, o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 16, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 12, 16, 9, 18, 9, 19, 13, 14, 23, 28, 17, 10, 17, 35, 11, 14, 10, 30, 31, 32, 12, 13, 33, 34, 20, 15, 21, 22, 17, 36, 37, 26, 38, 39, 27, 40, 41, 42, 43, 44, 24, 45, 25, 46, 24, 25, 47, 48, 49, 50, 51, 52, 53, 54, 29, 55, 56, 57, 58, 59 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, 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, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59 }, conformers { { x { { -37049, 10, -4 }, { -8603, 10, -4 }, { -3228, 10, -3 }, { 7233, 10, -4 }, { 5632, 10, -3 }, { -43782, 10, -4 }, { -20776, 10, -4 }, { -5161, 10, -4 }, { -20892, 10, -4 }, { -20917, 10, -4 }, { -13316, 10, -4 }, { -28196, 10, -4 }, { -5831, 10, -4 }, { 6809, 10, -4 }, { 19539, 10, -4 }, { -29473, 10, -4 }, { -32297, 10, -4 }, { -5334, 10, -4 }, { -44183, 10, -4 }, { -8806, 10, -4 }, { 31278, 10, -4 }, { 20161, 10, -4 }, { 44259, 10, -4 }, { 43638, 10, -4 }, { 32521, 10, -4 }, { 7702, 10, -4 }, { -55582, 10, -4 }, { 66802, 10, -4 }, { 76215, 10, -4 }, { -21098, 10, -4 }, { -11892, 10, -4 }, { -29631, 10, -4 }, { -30723, 10, -4 }, { -31725, 10, -4 }, { -11719, 10, -4 }, { -3415, 10, -3 }, { -18808, 10, -4 }, { -13305, 10, -4 }, { -4244, 10, -4 }, { -46606, 10, -4 }, { -42848, 10, -4 }, { -18206, 10, -4 }, { -885, 10, -4 }, { -9667, 10, -4 }, { 31145, 10, -4 }, { 11155, 10, -4 }, { 52544, 10, -4 }, { 32944, 10, -4 }, { 10483, 10, -4 }, { 15772, 10, -4 }, { 688, 10, -3 }, { -57001, 10, -4 }, { -53391, 10, -4 }, { -64914, 10, -4 }, { 62957, 10, -4 }, { 72243, 10, -4 }, { 80364, 10, -4 }, { 70884, 10, -4 }, { 84455, 10, -4 } }, y { { -24839, 10, -4 }, { 19674, 10, -4 }, { 18786, 10, -4 }, { -27532, 10, -4 }, { 8442, 10, -4 }, { 3716, 10, -4 }, { 7038, 10, -4 }, { -9037, 10, -4 }, { 24597, 10, -4 }, { 21245, 10, -4 }, { -19359, 10, -4 }, { -17473, 10, -4 }, { -30608, 10, -4 }, { -14449, 10, -4 }, { -8556, 10, -4 }, { -15278, 10, -4 }, { -611, 10, -4 }, { 25946, 10, -4 }, { 26318, 10, -4 }, { -44318, 10, -4 }, { -14425, 10, -4 }, { 3028, 10, -4 }, { 2878, 10, -4 }, { -8707, 10, -4 }, { 8746, 10, -4 }, { 2022, 10, -3 }, { 19373, 10, -4 }, { 6676, 10, -4 }, { 18507, 10, -4 }, { 35522, 10, -4 }, { 25254, 10, -4 }, { 25517, 10, -4 }, { -6906, 10, -4 }, { -22371, 10, -4 }, { 2505, 10, -4 }, { -18149, 10, -4 }, { -17485, 10, -4 }, { 24146, 10, -4 }, { 36744, 10, -4 }, { 27311, 10, -4 }, { 36343, 10, -4 }, { -44774, 10, -4 }, { -48203, 10, -4 }, { -50918, 10, -4 }, { -23442, 10, -4 }, { 7762, 10, -4 }, { -13736, 10, -4 }, { 17767, 10, -4 }, { 24808, 10, -4 }, { 21921, 10, -4 }, { 9397, 10, -4 }, { 9247, 10, -4 }, { 18363, 10, -4 }, { 24952, 10, -4 }, { 621, 10, -3 }, { -2548, 10, -4 }, { 19473, 10, -4 }, { 27828, 10, -4 }, { 17433, 10, -4 } }, z { { -6537, 10, -4 }, { 6376, 10, -4 }, { 727, 10, -3 }, { 6413, 10, -4 }, { -9417, 10, -4 }, { -1685, 10, -3 }, { -1643, 10, -3 }, { 2437, 10, -4 }, { 849, 10, -4 }, { -14075, 10, -4 }, { 6313, 10, -4 }, { 7405, 10, -4 }, { 8736, 10, -4 }, { 2683, 10, -4 }, { -417, 10, -4 }, { -19892, 10, -4 }, { -17633, 10, -4 }, { 18706, 10, -4 }, { 5407, 10, -4 }, { 1302, 10, -3 }, { 431, 10, -3 }, { -8163, 10, -4 }, { -6449, 10, -4 }, { 1295, 10, -4 }, { -11178, 10, -4 }, { 23847, 10, -4 }, { 12547, 10, -4 }, { 103, 10, -4 }, { -677, 10, -4 }, { 1948, 10, -4 }, { -18816, 10, -4 }, { -19121, 10, -4 }, { 8461, 10, -4 }, { 1655, 10, -3 }, { -17137, 10, -4 }, { -29367, 10, -4 }, { -20798, 10, -4 }, { 26002, 10, -4 }, { 17208, 10, -4 }, { -5209, 10, -4 }, { 9627, 10, -4 }, { 18601, 10, -4 }, { 19498, 10, -4 }, { 4335, 10, -4 }, { 10383, 10, -4 }, { -1198, 10, -3 }, { 4946, 10, -4 }, { -17219, 10, -4 }, { 33377, 10, -4 }, { 16651, 10, -4 }, { 25265, 10, -4 }, { 8631, 10, -4 }, { 23228, 10, -4 }, { 11374, 10, -4 }, { 1037, 10, -3 }, { -2204, 10, -4 }, { -10765, 10, -4 }, { 1472, 10, -4 }, { 6433, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.07.16" }, value sval "02C39D7900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 485413, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 3556, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "11578080 2 15266186256030637275", "12293681 160 18341884182402580273", "12788726 201 18412257363582628546", "13583140 156 15719387330764461460", "14787075 74 18269557152814547849", "14931854 50 18341037545596128325", "14955137 171 17183911268413431939", "15119646 57 17632025177675387257", "15420108 30 16470368843939864338", "19319366 153 18267019445486020707", "20642791 35 18128515203049415639", "20775438 99 16683129360099725727", "21236236 1 18410012156822778308", "229495 10 17829602865054156749", "23559900 14 18264477568008136044", "397830 11 10954025948926979374", "4409770 3 18335705008933690538", "469060 322 17968109633231685795", "508706 21 18269548493933749664", "5104073 3 18113052736594599306", "5171179 24 17702373151270031465", "59755656 520 18335428924156331854", "7288768 16 17968670323821527611" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 56135, 10, -2 }, { 125, 10, -1 }, { 427, 10, -2 }, { 178, 10, -2 }, { 2198, 10, -2 }, { 221, 10, -2 }, { 4, 10, -2 }, { -783, 10, -2 }, { 251, 10, -2 }, { -425, 10, -2 }, { -223, 10, -2 }, { -154, 10, -2 }, { -51, 10, -2 }, { -97, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1134247, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 331, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.07.16" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 9, 26, 107, 35, 99, 81, 41, 60, 12, 2, 119, 90, 33, 51, 74, 111, 25, 93, 40, 18, 23, 70, 10, 108, 27, 118, 77, 22, 65, 5, 32, 86, 38, 28, 56, 76, 43, 42, 78, 17, 100, 94, 57, 31, 91, 63, 115, 64, 98, 101, 88, 47, 84, 116, 19, 102, 97, 82, 109, 16, 34, 52, 114, 105, 53, 117, 96, 44, 92, 85, 29, 113, 89, 49, 87, 45, 39, 24, 54, 3, 14, 6, 106, 72, 59, 55, 69, 4, 58, 46, 80, 83, 37, 110, 8, 62, 48, 71, 21, 75, 7, 112, 79, 103, 20, 50, 30, 36, 15, 73, 11, 13, 66, 67, 68, 95, 104, 61, 120 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "31", "1 -0.46", "10 0.3", "11 0.05", "12 0.41", "13 -0.04", "14 0.43", "15 0.05", "16 0.29", "17 0.57", "18 0.28", "19 0.28", "2 -0.56", "20 0.18", "21 -0.15", "22 -0.15", "23 0.08", "24 -0.15", "25 -0.15", "28 0.28", "3 -0.56", "35 0.37", "4 -0.28", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.36", "6 -0.57", "7 -0.73", "8 -0.57", "9 0.56" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 14, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "7", "1 2 acceptor", "1 3 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "5 4 8 11 13 14 rings", "6 15 21 22 23 24 25 rings" } } }, count { heavy-atom 29, 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 2 } } }