PC-Compounds ::= { { id { id cid 51371465 }, 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 }, element { o, o, o, n, 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 }, charge { { aid 4, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16 }, aid2 { 6, 34, 15, 38, 17, 39, 5, 7, 19, 20, 6, 8, 18, 9, 21, 10, 11, 22, 12, 23, 24, 13, 14, 25, 26, 27, 28, 29, 30, 31, 32, 33, 15, 35, 16, 36, 17, 17, 37 }, order { 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, single, single, single, single, double, single, double, single, single } }, stereo { tetrahedral { center 5, above 4, top 8, bottom 6, below 18, parity counterclockwise, type tetrahedral }, tetrahedral { center 6, above 1, top 9, bottom 5, below 21, parity counterclockwise, 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 }, conformers { { x { { -9071, 10, -4 }, { 414, 10, -2 }, { 47439, 10, -4 }, { -29287, 10, -4 }, { -15584, 10, -4 }, { -5453, 10, -4 }, { -39979, 10, -4 }, { -13606, 10, -4 }, { 871, 10, -3 }, { -39316, 10, -4 }, { -53351, 10, -4 }, { -13595, 10, -4 }, { 18702, 10, -4 }, { 11742, 10, -4 }, { 31726, 10, -4 }, { 24765, 10, -4 }, { 34757, 10, -4 }, { -15139, 10, -4 }, { -31473, 10, -4 }, { -29406, 10, -4 }, { -5826, 10, -4 }, { -38316, 10, -4 }, { -4081, 10, -4 }, { -21336, 10, -4 }, { -40105, 10, -4 }, { -30118, 10, -4 }, { -4762, 10, -3 }, { -55332, 10, -4 }, { -53631, 10, -4 }, { -61526, 10, -4 }, { -5325, 10, -4 }, { -22966, 10, -4 }, { -12291, 10, -4 }, { -1357, 10, -4 }, { 16361, 10, -4 }, { 4129, 10, -4 }, { 26995, 10, -4 }, { 37479, 10, -4 }, { 47658, 10, -4 } }, y { { 8427, 10, -4 }, { -14981, 10, -4 }, { 8431, 10, -4 }, { -2367, 10, -4 }, { -127, 10, -3 }, { -1167, 10, -4 }, { 3478, 10, -4 }, { -12757, 10, -4 }, { 1368, 10, -4 }, { 18621, 10, -4 }, { -2083, 10, -4 }, { -26551, 10, -4 }, { -8052, 10, -4 }, { 13123, 10, -4 }, { -5716, 10, -4 }, { 15457, 10, -4 }, { 6038, 10, -4 }, { 8261, 10, -4 }, { -12154, 10, -4 }, { 2381, 10, -4 }, { -10774, 10, -4 }, { 408, 10, -4 }, { -11389, 10, -4 }, { -1251, 10, -3 }, { 21897, 10, -4 }, { 22814, 10, -4 }, { 23195, 10, -4 }, { 414, 10, -4 }, { -1299, 10, -3 }, { 2006, 10, -4 }, { -27858, 10, -4 }, { -28882, 10, -4 }, { -34148, 10, -4 }, { 9986, 10, -4 }, { -17211, 10, -4 }, { 20638, 10, -4 }, { 24669, 10, -4 }, { -22445, 10, -4 }, { 17031, 10, -4 } }, z { { -19254, 10, -4 }, { -5032, 10, -4 }, { 8675, 10, -4 }, { -3627, 10, -4 }, { 2321, 10, -4 }, { -9332, 10, -4 }, { 4817, 10, -4 }, { 12341, 10, -4 }, { -4518, 10, -4 }, { 3635, 10, -4 }, { 196, 10, -4 }, { 5859, 10, -4 }, { -697, 10, -3 }, { 2353, 10, -4 }, { -2553, 10, -4 }, { 6772, 10, -4 }, { 4318, 10, -4 }, { 7647, 10, -4 }, { -5857, 10, -4 }, { -1277, 10, -3 }, { -14582, 10, -4 }, { 15189, 10, -4 }, { 17602, 10, -4 }, { 20098, 10, -4 }, { -6793, 10, -4 }, { 7798, 10, -4 }, { 9133, 10, -4 }, { -10287, 10, -4 }, { 1183, 10, -4 }, { 6227, 10, -4 }, { -116, 10, -3 }, { 752, 10, -4 }, { 13652, 10, -4 }, { -24964, 10, -4 }, { -12338, 10, -4 }, { 4247, 10, -4 }, { 12088, 10, -4 }, { -9881, 10, -4 }, { 13214, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "030FDDC900000002" }, { 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 { 390879, 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 { 4568, 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 { "12236239 1 16630807720437352052", "12251169 10 18261391195228010877", "12500047 106 18338797917714484506", "12507560 18 18340209583270165466", "12592029 89 17346606248598068415", "12633257 1 18115571768877887112", "13544592 145 18336834104364636558", "13583140 156 17560516338681684443", "13675066 3 18409173203464748849", "14115302 16 18187378626945974182", "15375358 24 18341895207863210282", "16752209 62 16443612537472604061", "18186145 218 18409445852294274237", "192875 21 14692854691928166410", "19422 9 13695582222197010684", "200 152 17275103925132751755", "20279233 1 18411423942395281274", "20645477 56 18335983163784201497", "20645477 70 17775291525953277438", "20832881 197 17979648831097126802", "21501502 16 17898574434441674372", "23048698 100 16917353636533613818", "23402539 116 18340761633340303287", "23559900 14 18413674617027761682", "265663 24 17989204837478532831", "351380 180 18343301470624780881", "5104073 3 18272935990284464051", "57426455 114 18408040727667681155", "59755656 215 18188210893372414671", "69090 78 18411980291126588175", "81228 2 17752766011544788787", "8272917 22 17774731878439336014", "9709674 26 18341899644290529607" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 32726, 10, -2 }, { 912, 10, -2 }, { 188, 10, -2 }, { 11, 10, -1 }, { 263, 10, -2 }, { 65, 10, -2 }, { -23, 10, -2 }, { -158, 10, -2 }, { 133, 10, -2 }, { 32, 10, -2 }, { 44, 10, -2 }, { 0, 10, 0 }, { -3, 10, -2 }, { 75, 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 { 657653, 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 { 1935, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 34, 41, 24, 29, 48, 40, 51, 56, 49, 43, 39, 33, 37, 55, 52, 35, 59, 27, 32, 23, 25, 42, 45, 44, 22, 16, 26, 36, 60, 8, 31, 47, 20, 46, 53, 5, 38, 50, 11, 9, 21, 18, 13, 3, 10, 7, 15, 19, 12, 30, 17, 28, 4, 57, 54, 14, 6, 58, 1 } } } } }, 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 { "21", "1 -0.68", "13 -0.15", "14 -0.15", "15 0.08", "16 -0.15", "17 0.08", "19 0.45", "2 -0.53", "20 0.45", "3 -0.53", "34 0.4", "35 0.15", "36 0.15", "37 0.15", "38 0.45", "39 0.45", "4 -0.91", "5 0.5", "6 0.42", "7 0.5", "9 -0.14" } }, { 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 { 5, 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 { "9", "1 1 acceptor", "1 1 donor", "1 12 hydrophobe", "1 2 donor", "1 3 donor", "1 4 cation", "1 4 donor", "3 7 10 11 hydrophobe", "6 9 13 14 15 16 17 rings" } } }, count { heavy-atom 17, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 10 } } }