PC-Compounds ::= { { id { id cid 60196186 }, 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 }, element { s, f, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 20, 20, 23, 23, 23 }, aid2 { 20, 23, 21, 10, 19, 17, 22, 18, 22, 9, 18, 20, 13, 14, 22, 10, 15, 24, 16, 25, 12, 13, 26, 27, 14, 28, 29, 30, 31, 32, 33, 17, 34, 21, 35, 21, 19, 36, 37, 38, 39, 40, 41, 42 }, order { single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, 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 } }, stereo { tetrahedral { center 9, above 7, top 10, bottom 15, below 24, parity any, type tetrahedral }, tetrahedral { center 10, above 3, top 9, bottom 16, below 25, 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, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42 }, conformers { { x { { -50555, 10, -4 }, { 14954, 10, -4 }, { -25653, 10, -4 }, { 18302, 10, -4 }, { -33402, 10, -4 }, { 18836, 10, -4 }, { -27349, 10, -4 }, { 37109, 10, -4 }, { -19453, 10, -4 }, { -20678, 10, -4 }, { 5951, 10, -3 }, { 56449, 10, -4 }, { 45679, 10, -4 }, { 439, 10, -2 }, { -5226, 10, -4 }, { -801, 10, -3 }, { 5414, 10, -4 }, { -28165, 10, -4 }, { -21646, 10, -4 }, { -33497, 10, -4 }, { 3895, 10, -4 }, { 24202, 10, -4 }, { -54615, 10, -4 }, { -23561, 10, -4 }, { -28166, 10, -4 }, { 64488, 10, -4 }, { 6591, 10, -3 }, { 54269, 10, -4 }, { 64669, 10, -4 }, { 42051, 10, -4 }, { 45228, 10, -4 }, { 46323, 10, -4 }, { 37455, 10, -4 }, { -3689, 10, -4 }, { -8673, 10, -4 }, { -10762, 10, -4 }, { -25251, 10, -4 }, { -27537, 10, -4 }, { -33604, 10, -4 }, { -64912, 10, -4 }, { -47965, 10, -4 }, { -53742, 10, -4 } }, y { { -14735, 10, -4 }, { 27663, 10, -4 }, { 2094, 10, -3 }, { 8, 10, -2 }, { -8383, 10, -4 }, { 834, 10, -4 }, { -5209, 10, -4 }, { -6209, 10, -4 }, { 2825, 10, -4 }, { 18058, 10, -4 }, { -10965, 10, -4 }, { -16548, 10, -4 }, { -9168, 10, -4 }, { -8951, 10, -4 }, { -2374, 10, -4 }, { 25966, 10, -4 }, { 5773, 10, -4 }, { -1682, 10, -4 }, { 11581, 10, -4 }, { -17484, 10, -4 }, { 20088, 10, -4 }, { -1346, 10, -4 }, { -31478, 10, -4 }, { 1107, 10, -4 }, { 2216, 10, -3 }, { -1239, 10, -4 }, { -17535, 10, -4 }, { -27271, 10, -4 }, { -15196, 10, -4 }, { -18436, 10, -4 }, { -1141, 10, -4 }, { 669, 10, -4 }, { -14652, 10, -4 }, { -13134, 10, -4 }, { 36806, 10, -4 }, { 10585, 10, -4 }, { 15159, 10, -4 }, { -21532, 10, -4 }, { -24836, 10, -4 }, { -31661, 10, -4 }, { -34495, 10, -4 }, { -38545, 10, -4 } }, z { { 858, 10, -3 }, { 10117, 10, -4 }, { -828, 10, -3 }, { 8999, 10, -4 }, { -23973, 10, -4 }, { -14101, 10, -4 }, { -1649, 10, -4 }, { -1917, 10, -4 }, { 7765, 10, -4 }, { 4844, 10, -4 }, { -7217, 10, -4 }, { 6633, 10, -4 }, { -13292, 10, -4 }, { 1069, 10, -3 }, { 8052, 10, -4 }, { 6869, 10, -4 }, { 8444, 10, -4 }, { -15099, 10, -4 }, { -18116, 10, -4 }, { 3228, 10, -4 }, { 854, 10, -3 }, { -3252, 10, -4 }, { 14136, 10, -4 }, { 17812, 10, -4 }, { 11737, 10, -4 }, { -6263, 10, -4 }, { -13167, 10, -4 }, { 5894, 10, -4 }, { 13713, 10, -4 }, { -1787, 10, -3 }, { -2071, 10, -3 }, { 15336, 10, -4 }, { 17443, 10, -4 }, { 828, 10, -3 }, { 6812, 10, -4 }, { -18636, 10, -4 }, { -27809, 10, -4 }, { 11466, 10, -4 }, { -4882, 10, -4 }, { 17803, 10, -4 }, { 2227, 10, -3 }, { 5843, 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 "0396855A00000002" }, { 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 { 521459, 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 { 35642, 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 { "11370993 144 13973969779289866342", "12166972 35 17967258602705143334", "12422481 6 17060070237007503687", "12553582 1 18272364278429388182", "12633257 1 15626224632226641315", "12760667 363 18411982473059801379", "13540713 4 18338217371739526737", "13544653 18 17418366996097621680", "13673619 4 18187653561035958011", "13941219 33 16056608612224029982", "14251740 79 17822014202622775570", "14251764 30 17605287361918627563", "14347332 77 17749103391925160731", "17093844 174 7997677676796816918", "17349148 13 18188777141755172146", "1813 80 17917722317585776756", "18927931 339 17988081072291833806", "19141452 34 17203325611469924887", "193927 3 18343868818292254338", "200 152 18335419016046399486", "21041028 32 18059583515852671673", "21304303 282 17616791259684790940", "22182313 1 18191284156714931641", "23402539 116 18338516323137851480", "23557571 272 17845377639866231936", "23559900 14 17984703317069157010", "23622692 88 15482678983037485785", "2838139 119 13407063795479225558", "329604 57 18335708260397616878", "437815 12 18412826923975800579", "4921388 177 18337112259020020837", "5104073 3 18202561749012820032", "633830 44 13551748466585944778", "7970288 3 18412547634325872443", "8863177 126 18046637969100773075" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 43647, 10, -2 }, { 12, 10, 0 }, { 276, 10, -2 }, { 168, 10, -2 }, { 989, 10, -2 }, { 45, 10, -2 }, { -89, 10, -2 }, { -1232, 10, -2 }, { -12, 10, -2 }, { -295, 10, -2 }, { 114, 10, -2 }, { -81, 10, -2 }, { 4, 10, -2 }, { 137, 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 { 903995, 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 { 252, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 65, 88, 68, 94, 102, 80, 27, 12, 14, 93, 119, 91, 75, 24, 109, 79, 87, 52, 15, 115, 129, 19, 47, 83, 23, 122, 57, 29, 70, 112, 1, 95, 13, 51, 58, 71, 116, 16, 6, 25, 7, 90, 21, 107, 20, 66, 34, 10, 35, 111, 124, 72, 28, 89, 97, 56, 118, 77, 126, 33, 64, 78, 48, 81, 59, 45, 37, 11, 36, 120, 84, 50, 63, 17, 42, 60, 30, 114, 5, 128, 32, 101, 104, 67, 73, 8, 44, 123, 26, 98, 40, 121, 46, 53, 82, 38, 3, 18, 61, 127, 22, 31, 110, 4, 39, 106, 100, 43, 117, 69, 41, 85, 9, 103, 105, 54, 113, 62, 49, 86, 96, 99, 74, 125, 108, 76, 92, 55 } } } } }, 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 { "23", "1 -0.46", "10 0.42", "13 0.3", "14 0.3", "15 -0.29", "16 -0.29", "17 0.08", "18 0.57", "19 0.34", "2 -0.15", "20 0.53", "21 0.15", "22 0.78", "23 0.23", "3 -0.56", "34 0.15", "35 0.15", "4 -0.23", "5 -0.57", "6 -0.57", "7 -0.66", "8 -0.66", "9 0.44" } }, { 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 { 66, 10, -1 } }, { 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 23 hydrophobe", "1 3 acceptor", "1 5 acceptor", "1 6 acceptor", "5 8 11 12 13 14 rings", "6 3 7 9 10 18 19 rings", "6 9 10 15 16 17 21 rings" } } }, count { heavy-atom 23, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }