PC-Compounds ::= { { id { id cid 15459 }, 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 }, element { o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 15, 16, 16, 16 }, aid2 { 5, 8, 7, 9, 8, 6, 8, 22, 6, 7, 17, 18, 19, 20, 21, 10, 11, 12, 23, 13, 24, 14, 15, 14, 16, 25, 26, 27, 28, 29, 30, 31 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 1, top 6, bottom 7, below 17, 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 }, conformers { { x { { -26201, 10, -4 }, { -1533, 10, -4 }, { -35487, 10, -4 }, { -39541, 10, -4 }, { -25118, 10, -4 }, { -36461, 10, -4 }, { -11387, 10, -4 }, { -33937, 10, -4 }, { 10677, 10, -4 }, { 15276, 10, -4 }, { 18287, 10, -4 }, { 27685, 10, -4 }, { 30697, 10, -4 }, { 35395, 10, -4 }, { 32707, 10, -4 }, { 3894, 10, -3 }, { -26341, 10, -4 }, { -45341, 10, -4 }, { -33956, 10, -4 }, { -10169, 10, -4 }, { -10602, 10, -4 }, { -45899, 10, -4 }, { 9635, 10, -4 }, { 14553, 10, -4 }, { 45088, 10, -4 }, { 39736, 10, -4 }, { 24476, 10, -4 }, { 37795, 10, -4 }, { 44845, 10, -4 }, { 32633, 10, -4 }, { 4575, 10, -3 } }, y { { 932, 10, -3 }, { -33, 10, -4 }, { 14597, 10, -4 }, { -5776, 10, -4 }, { -276, 10, -3 }, { -11515, 10, -4 }, { -8894, 10, -4 }, { 6739, 10, -4 }, { -111, 10, -4 }, { -11806, 10, -4 }, { 11508, 10, -4 }, { -11885, 10, -4 }, { 11427, 10, -4 }, { -269, 10, -4 }, { -24391, 10, -4 }, { 23849, 10, -4 }, { -15, 10, -3 }, { -10475, 10, -4 }, { -22105, 10, -4 }, { -10501, 10, -4 }, { -18477, 10, -4 }, { -9857, 10, -4 }, { -21079, 10, -4 }, { 20571, 10, -4 }, { -331, 10, -4 }, { -2218, 10, -3 }, { -30136, 10, -4 }, { -3062, 10, -3 }, { 24346, 10, -4 }, { 32801, 10, -4 }, { 24133, 10, -4 } }, z { { -2804, 10, -4 }, { -13256, 10, -4 }, { 17479, 10, -4 }, { 7002, 10, -4 }, { -10597, 10, -4 }, { -5683, 10, -4 }, { -8239, 10, -4 }, { 8238, 10, -4 }, { -6989, 10, -4 }, { -1066, 10, -4 }, { -6647, 10, -4 }, { 5304, 10, -4 }, { -278, 10, -4 }, { 5697, 10, -4 }, { 11692, 10, -4 }, { 149, 10, -4 }, { -21166, 10, -4 }, { -11998, 10, -4 }, { -4673, 10, -4 }, { 2556, 10, -4 }, { -13499, 10, -4 }, { 13781, 10, -4 }, { -1491, 10, -4 }, { -11342, 10, -4 }, { 10629, 10, -4 }, { 19797, 10, -4 }, { 16077, 10, -4 }, { 4268, 10, -4 }, { 9361, 10, -4 }, { -94, 10, -4 }, { -8413, 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 "00003C6300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 448749, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 25371, 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 { "10366900 7 18115030813045702256", "10465860 228 18059863809444090358", "10498660 4 16415484835216310473", "10980938 120 18336259120012649996", "11471102 22 18040431079620943014", "12251169 10 18409162220848576206", "12346645 44 18270116945618639180", "12363563 72 15213301949815255821", "12390115 104 17757002464623280924", "12644460 14 18186793687250419378", "12892183 10 18334020509917040577", "13296908 3 17095235895681188447", "13533116 47 18261109665055308403", "14144814 61 18410569595758262911", "14252887 29 17458341944580291772", "14289901 80 18335132115893075809", "14739800 52 17487596719575923840", "15375358 24 16515669079106439767", "15501101 241 18040427777065457782", "15527383 91 18115590335836591978", "18186145 218 18411418388802120598", "19107657 162 15936415541509126315", "201361 129 18412544340575566160", "20233049 118 17203326719582121456", "20279233 1 16298376981254873111", "20603629 256 18261108548089212722", "20645477 70 17969480685012918806", "21065198 48 18412545418427695699", "21065199 12 18186519899727240977", "21427221 339 18199473160056222690", "21503847 285 18271254837169136988", "21864079 5 17346594205277772089", "22854114 111 18336825381211971516", "22854114 59 18187924035931179196", "23048698 100 18410568500662908591", "23557571 272 15410614830742784781", "23559900 14 14562801132754415566", "2838139 119 15839840041485876352", "3268164 11 15769482193323470437", "458136 41 18113903801512223092", "474 4 18191303990831765004", "5281201 14 11959733793285785251", "6049 1 17531798052979032238", "7097593 13 18267863874162617043", "7615 1 18058710481643909135", "9882013 296 18339924913017108261" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 30668, 10, -2 }, { 865, 10, -2 }, { 208, 10, -2 }, { 123, 10, -2 }, { 389, 10, -2 }, { 12, 10, -2 }, { 22, 10, -2 }, { -107, 10, -2 }, { 26, 10, -1 }, { -25, 10, -1 }, { 57, 10, -2 }, { 89, 10, -2 }, { -6, 10, -2 }, { -142, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 645366, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1756, 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 { 1, 37, 19, 30, 12, 27, 2, 35, 13, 7, 17, 36, 14, 9, 10, 18, 4, 23, 15, 16, 20, 3, 24, 8, 11, 21, 5, 26, 33, 22, 28, 34, 6, 31, 25, 29, 32 } } } } }, 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 -0.43", "10 -0.15", "11 -0.15", "12 -0.14", "13 -0.14", "14 -0.15", "15 0.14", "16 0.14", "2 -0.36", "22 0.37", "23 0.15", "24 0.15", "25 0.15", "3 -0.57", "4 -0.73", "5 0.28", "6 0.3", "7 0.28", "8 0.78", "9 0.08" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 38, 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 { "5", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "5 1 4 5 6 8 rings", "6 9 10 11 12 13 14 rings" } } }, count { heavy-atom 16, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }