PC-Compounds ::= { { id { id cid 68541375 }, 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 }, element { o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 10, 4, 10, 33, 15, 17, 5, 6, 22, 7, 23, 24, 8, 25, 26, 9, 27, 28, 9, 29, 30, 31, 32, 11, 12, 13, 34, 14, 15, 35, 36, 37, 16, 38, 39, 17, 18, 19, 20, 40, 21, 41, 21, 42, 43 }, order { double, single, single, single, 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, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 11, above 10, top 12, bottom 13, below 34, 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, 43 }, conformers { { x { { -21523, 10, -4 }, { -22098, 10, -4 }, { 20382, 10, -4 }, { -33031, 10, -4 }, { -41289, 10, -4 }, { -27937, 10, -4 }, { -33878, 10, -4 }, { -20548, 10, -4 }, { -29007, 10, -4 }, { -17221, 10, -4 }, { -5728, 10, -4 }, { 5906, 10, -4 }, { -1248, 10, -4 }, { 12721, 10, -4 }, { 10098, 10, -4 }, { 23435, 10, -4 }, { 26978, 10, -4 }, { 30538, 10, -4 }, { 37622, 10, -4 }, { 41141, 10, -4 }, { 44687, 10, -4 }, { -39535, 10, -4 }, { -50627, 10, -4 }, { -44094, 10, -4 }, { -21326, 10, -4 }, { -36487, 10, -4 }, { -25346, 10, -4 }, { -40538, 10, -4 }, { -17863, 10, -4 }, { -1115, 10, -3 }, { -37648, 10, -4 }, { -23168, 10, -4 }, { -17634, 10, -4 }, { -9708, 10, -4 }, { 2226, 10, -4 }, { -9544, 10, -4 }, { 6914, 10, -4 }, { 9724, 10, -4 }, { 5222, 10, -4 }, { 27844, 10, -4 }, { 40597, 10, -4 }, { 46605, 10, -4 }, { 52949, 10, -4 } }, y { { 23408, 10, -4 }, { 6131, 10, -4 }, { 233, 10, -4 }, { -1263, 10, -4 }, { -8416, 10, -4 }, { -11119, 10, -4 }, { -20301, 10, -4 }, { -22999, 10, -4 }, { -30021, 10, -4 }, { 17963, 10, -4 }, { 23752, 10, -4 }, { 14038, 10, -4 }, { 37283, 10, -4 }, { 9992, 10, -4 }, { 8906, 10, -4 }, { 1015, 10, -4 }, { -3676, 10, -4 }, { -3277, 10, -4 }, { -12591, 10, -4 }, { -122, 10, -2 }, { -16859, 10, -4 }, { 6021, 10, -4 }, { -12027, 10, -4 }, { -1398, 10, -4 }, { -6047, 10, -4 }, { -14899, 10, -4 }, { -1678, 10, -3 }, { -25556, 10, -4 }, { -30129, 10, -4 }, { -19576, 10, -4 }, { -34765, 10, -4 }, { -3803, 10, -3 }, { 2263, 10, -4 }, { 25503, 10, -4 }, { 36557, 10, -4 }, { 44442, 10, -4 }, { 41483, 10, -4 }, { 1374, 10, -3 }, { 1163, 10, -3 }, { 31, 10, -3 }, { -16391, 10, -4 }, { -15495, 10, -4 }, { -23822, 10, -4 } }, z { { -13585, 10, -4 }, { 1913, 10, -4 }, { 1916, 10, -3 }, { -3997, 10, -4 }, { 6748, 10, -4 }, { -14567, 10, -4 }, { 12874, 10, -4 }, { -8406, 10, -4 }, { 2172, 10, -4 }, { -3439, 10, -4 }, { 4816, 10, -4 }, { 5645, 10, -4 }, { -764, 10, -4 }, { -5743, 10, -4 }, { 1775, 10, -3 }, { -473, 10, -3 }, { 8092, 10, -4 }, { -1607, 10, -3 }, { 9092, 10, -4 }, { -14779, 10, -4 }, { -218, 10, -3 }, { -9001, 10, -4 }, { 2251, 10, -4 }, { 14694, 10, -4 }, { -21696, 10, -4 }, { -20318, 10, -4 }, { 1879, 10, -3 }, { 19814, 10, -4 }, { -16285, 10, -4 }, { -3902, 10, -4 }, { -2641, 10, -4 }, { 6845, 10, -4 }, { 1017, 10, -3 }, { 14907, 10, -4 }, { -1113, 10, -3 }, { -618, 10, -4 }, { 5219, 10, -4 }, { -15509, 10, -4 }, { 27059, 10, -4 }, { -2598, 10, -3 }, { 18849, 10, -4 }, { -23563, 10, -4 }, { -1079, 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 "0415DBBF00000001" }, { 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 { 423763, 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 { 35553, 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 { "107951 10 17694228768174738325", "11552529 35 15553581045999591310", "11582403 64 15249237112268823696", "12363563 72 18341043103399859759", "12403259 327 16056608711124322067", "12553582 1 18410291423759232111", "12633257 1 16917076580825303059", "12714826 92 18408887308766341109", "13533116 47 17839185452830817891", "13726171 33 18125193547714360892", "13994607 96 8357957949524393163", "14251751 93 18115029576216518286", "14251757 5 18334583390881830023", "14251764 30 17678198159652134643", "14429115 67 17415265411462057575", "14863182 85 17038389255230175885", "16752209 62 18189599580415263757", "18981168 100 10015040827544914857", "20291156 8 18335706082485188015", "20645476 183 17751356166981057125", "20645477 70 17905875235085109311", "21427221 339 12175628330676069590", "21591331 117 17824571723041380875", "21634736 98 18187373159447272956", "21713013 43 17240762934439832827", "21731516 1 18335978787339029777", "23557571 272 18340193129593930320", "23559900 14 18198614450935113690", "238078 22 18339092526943941796", "314173 41 18338240469740672271", "4921388 177 18196661691897571348", "5283178 26 17774736319493899695", "574716 61 17240493498087440510", "602551 16 18270117899322983306" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 41634, 10, -2 }, { 799, 10, -2 }, { 343, 10, -2 }, { 159, 10, -2 }, { 202, 10, -2 }, { 174, 10, -2 }, { 13, 10, -2 }, { -684, 10, -2 }, { -58, 10, -2 }, { -213, 10, -2 }, { -23, 10, -2 }, { 57, 10, -2 }, { -21, 10, -2 }, { 8, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 887925, 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 { 2291, 10, -1 } } } } }, 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 { 1, 34, 40, 38, 61, 57, 65, 63, 76, 69, 13, 74, 5, 72, 44, 53, 7, 60, 50, 17, 27, 51, 54, 70, 45, 2, 32, 18, 68, 6, 64, 73, 11, 9, 75, 14, 19, 47, 62, 22, 3, 49, 48, 28, 52, 20, 31, 33, 29, 8, 12, 24, 58, 41, 16, 66, 39, 21, 71, 55, 36, 25, 26, 43, 10, 30, 67, 42, 59, 23, 56, 37, 77, 15, 35, 46, 4 } } } } }, 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 -0.57", "10 0.57", "11 0.2", "12 -0.14", "14 -0.15", "15 0.16", "17 0.31", "18 -0.15", "19 -0.15", "2 -0.73", "20 -0.15", "21 -0.15", "3 -0.62", "33 0.37", "38 0.15", "39 0.15", "4 0.3", "40 0.15", "41 0.15", "42 0.15", "43 0.15" } }, { 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 { 52, 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 1 acceptor", "1 13 hydrophobe", "1 2 donor", "1 3 acceptor", "6 16 17 18 19 20 21 rings", "6 3 12 14 15 16 17 rings", "6 4 5 6 7 8 9 rings" } } }, count { heavy-atom 21, 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 } } }