PC-Compounds ::= { { id { id cid 70024127 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 10, 10, 11, 11, 12, 12, 13, 13, 14, 16, 16, 16, 17, 17, 17 }, aid2 { 9, 28, 9, 15, 16, 15, 6, 7, 8, 9, 10, 11, 18, 19, 20, 21, 22, 23, 12, 24, 13, 25, 14, 26, 14, 27, 15, 17, 29, 30, 31, 32, 33 }, order { single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { -48513, 10, -4 }, { -30604, 10, -4 }, { 35881, 10, -4 }, { 33073, 10, -4 }, { -28114, 10, -4 }, { -13053, 10, -4 }, { -33325, 10, -4 }, { -31174, 10, -4 }, { -35549, 10, -4 }, { -8747, 10, -4 }, { -3753, 10, -4 }, { 4858, 10, -4 }, { 9853, 10, -4 }, { 1416, 10, -3 }, { 28348, 10, -4 }, { 5006, 10, -3 }, { 56599, 10, -4 }, { -33088, 10, -4 }, { -27352, 10, -4 }, { -43726, 10, -4 }, { -27862, 10, -4 }, { -26569, 10, -4 }, { -41984, 10, -4 }, { -15827, 10, -4 }, { -6546, 10, -4 }, { 8002, 10, -4 }, { 16735, 10, -4 }, { -52982, 10, -4 }, { 5239, 10, -3 }, { 53734, 10, -4 }, { 54191, 10, -4 }, { 52869, 10, -4 }, { 67467, 10, -4 } }, y { { -5372, 10, -4 }, { -5572, 10, -4 }, { 3827, 10, -4 }, { -18792, 10, -4 }, { 504, 10, -3 }, { 1722, 10, -4 }, { 935, 10, -4 }, { 20038, 10, -4 }, { -2557, 10, -4 }, { -1147, 10, -3 }, { 11911, 10, -4 }, { -14471, 10, -4 }, { 8908, 10, -4 }, { -4283, 10, -4 }, { -7406, 10, -4 }, { 2041, 10, -4 }, { 15503, 10, -4 }, { -9927, 10, -4 }, { 5511, 10, -4 }, { 408, 10, -3 }, { 23591, 10, -4 }, { 26264, 10, -4 }, { 21867, 10, -4 }, { -19565, 10, -4 }, { 22322, 10, -4 }, { -24815, 10, -4 }, { 17157, 10, -4 }, { -1002, 10, -3 }, { -4685, 10, -4 }, { -2336, 10, -4 }, { 2239, 10, -3 }, { 2008, 10, -3 }, { 14506, 10, -4 } }, z { { 4749, 10, -4 }, { 1845, 10, -3 }, { 1208, 10, -4 }, { -2011, 10, -4 }, { -3532, 10, -4 }, { -2816, 10, -4 }, { -17495, 10, -4 }, { -1518, 10, -4 }, { 764, 10, -3 }, { -4234, 10, -4 }, { -751, 10, -4 }, { -3588, 10, -4 }, { -104, 10, -4 }, { -1524, 10, -4 }, { -857, 10, -4 }, { 2048, 10, -4 }, { 4334, 10, -4 }, { -18939, 10, -4 }, { -2547, 10, -3 }, { -18968, 10, -4 }, { 8313, 10, -4 }, { -9274, 10, -4 }, { -1948, 10, -4 }, { -5782, 10, -4 }, { 409, 10, -4 }, { -4703, 10, -4 }, { 1516, 10, -4 }, { 12141, 10, -4 }, { 10376, 10, -4 }, { -7299, 10, -4 }, { -383, 10, -3 }, { 13556, 10, -4 }, { 5028, 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 "042C7BBF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 478903, 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 { 30509, 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 { "11543360 7 14907889527126310076", "12032990 46 18337397036742406918", "12236239 1 17418096520431857571", "12390115 104 17987253165189308888", "12507557 5 17749387087326019589", "12507560 40 18335422331370943814", "13214271 11 18408885109985782765", "13296908 3 18261959548266134302", "13583140 156 17313370258294699284", "13675066 3 18186520999434073646", "13760787 5 18201715124547865262", "14251752 14 13470420946313230856", "15196674 1 18339922615146366284", "15309172 13 18131633348678817647", "15375358 24 18334573534285449778", "16945 1 18413106160752096335", "17834072 33 16988558043865908492", "17862501 102 13839980023790352972", "18186145 218 17677335996095105966", "18785283 64 17971766720211555700", "19026448 4 17676767578632525094", "19026448 5 16415477125676121814", "19489759 90 16370999702615338844", "200 152 18272643546604727119", "20279233 1 17822013094562936427", "20281475 54 16773792559162834206", "20325693 3 14189576347222433309", "204376 136 18343020012659179742", "20645477 56 18412823621045443884", "20645477 70 18198616649373417758", "22854114 59 18342462538556737939", "23402539 116 18272080604450112109", "23402655 69 17988353780623283620", "23557571 272 17313100834843468421", "23559900 14 17677054517277426850", "296302 2 18342174440550546260", "3286 77 14562814391128528662", "3545911 37 18411140251637361078", "449060 50 18411701002340569588", "5104073 3 18263645078359246352", "542803 24 16917069970949404976", "543368 44 17060053817516511896", "573450 72 15140673687551540496", "58051976 100 11671774962378783541", "633830 44 18269835311564783798", "90127 26 18339651035948307370" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 32637, 10, -2 }, { 1023, 10, -2 }, { 162, 10, -2 }, { 104, 10, -2 }, { 922, 10, -2 }, { 17, 10, -2 }, { 6, 10, -2 }, { 249, 10, -2 }, { 156, 10, -2 }, { 6, 10, -1 }, { -7, 10, -2 }, { -132, 10, -2 }, { -1, 10, -1 }, { 59, 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 { 674212, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 187, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 48, 36, 26, 42, 28, 32, 45, 34, 6, 21, 12, 56, 41, 27, 15, 47, 44, 54, 19, 52, 2, 55, 24, 14, 11, 53, 13, 20, 30, 8, 16, 7, 39, 38, 49, 23, 31, 37, 25, 22, 18, 33, 40, 10, 5, 51, 35, 3, 29, 9, 43, 50, 17, 4, 46 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.65", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.09", "15 0.63", "16 0.28", "2 -0.57", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.5", "3 -0.43", "4 -0.57", "5 0.2", "6 -0.14", "9 0.66" } }, { 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 { "6", "1 1 acceptor", "1 2 acceptor", "1 4 acceptor", "3 1 2 9 anion", "3 5 7 8 hydrophobe", "6 6 10 11 12 13 14 rings" } } }, count { heavy-atom 17, 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 } } }