PC-Compounds ::= { { id { id cid 61481328 }, 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 }, element { o, o, 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, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 13, 13, 13, 14, 14, 14 }, aid2 { 12, 38, 12, 4, 9, 10, 11, 5, 15, 16, 6, 17, 18, 7, 12, 19, 8, 20, 21, 13, 14, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37 }, order { 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, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 5, top 7, bottom 12, below 19, 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 }, conformers { { x { { -11194, 10, -4 }, { -9097, 10, -4 }, { 3227, 10, -3 }, { 17942, 10, -4 }, { 6444, 10, -4 }, { -7397, 10, -4 }, { -19057, 10, -4 }, { -33253, 10, -4 }, { 42325, 10, -4 }, { 34427, 10, -4 }, { 35065, 10, -4 }, { -918, 10, -3 }, { -44159, 10, -4 }, { -35135, 10, -4 }, { 1667, 10, -3 }, { 17077, 10, -4 }, { 7237, 10, -4 }, { 7166, 10, -4 }, { -7879, 10, -4 }, { -1793, 10, -3 }, { -18149, 10, -4 }, { -34563, 10, -4 }, { 41251, 10, -4 }, { 52658, 10, -4 }, { 40828, 10, -4 }, { 28313, 10, -4 }, { 44881, 10, -4 }, { 31928, 10, -4 }, { 45489, 10, -4 }, { 2876, 10, -3 }, { 33243, 10, -4 }, { -43641, 10, -4 }, { -43087, 10, -4 }, { -54114, 10, -4 }, { -3305, 10, -3 }, { -45444, 10, -4 }, { -28667, 10, -4 }, { -12496, 10, -4 } }, y { { -21143, 10, -4 }, { -18042, 10, -4 }, { 303, 10, -3 }, { -1808, 10, -4 }, { 6125, 10, -4 }, { 1064, 10, -4 }, { 8868, 10, -4 }, { 4262, 10, -4 }, { -5773, 10, -4 }, { 17664, 10, -4 }, { 1609, 10, -4 }, { -13557, 10, -4 }, { 12162, 10, -4 }, { 554, 10, -3 }, { -1443, 10, -4 }, { -12377, 10, -4 }, { 16727, 10, -4 }, { 5422, 10, -4 }, { 2086, 10, -4 }, { 19493, 10, -4 }, { 8294, 10, -4 }, { -6272, 10, -4 }, { -16328, 10, -4 }, { -2821, 10, -4 }, { -4963, 10, -4 }, { 24545, 10, -4 }, { 20655, 10, -4 }, { 19152, 10, -4 }, { 4078, 10, -4 }, { 8301, 10, -4 }, { -8645, 10, -4 }, { 22817, 10, -4 }, { 11161, 10, -4 }, { 851, 10, -3 }, { 15729, 10, -4 }, { 3113, 10, -4 }, { -1343, 10, -4 }, { -30604, 10, -4 } }, z { { 9458, 10, -4 }, { -12989, 10, -4 }, { 523, 10, -4 }, { 4055, 10, -4 }, { -2395, 10, -4 }, { 2117, 10, -4 }, { -4263, 10, -4 }, { -403, 10, -4 }, { 8211, 10, -4 }, { 4721, 10, -4 }, { -14529, 10, -4 }, { -1614, 10, -4 }, { -7637, 10, -4 }, { 14746, 10, -4 }, { 1496, 10, -3 }, { 1229, 10, -4 }, { 236, 10, -4 }, { -13309, 10, -4 }, { 13021, 10, -4 }, { -1722, 10, -4 }, { -15198, 10, -4 }, { -3151, 10, -4 }, { 5465, 10, -4 }, { 606, 10, -3 }, { 19036, 10, -4 }, { -1205, 10, -4 }, { 3329, 10, -4 }, { 15284, 10, -4 }, { -16851, 10, -4 }, { -20472, 10, -4 }, { -17934, 10, -4 }, { -5155, 10, -4 }, { -18488, 10, -4 }, { -4902, 10, -4 }, { 18184, 10, -4 }, { 17559, 10, -4 }, { 20255, 10, -4 }, { 722, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03AA217000000001" }, { 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 { 248757, 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 { 36485, 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 { "10014705 185 18339634650463885552", "10922049 32 18411984641843881151", "11543360 7 15697989764930372205", "12119455 92 18337665330891533125", "122479 349 18410574010984662441", "12932764 1 18261109703614743468", "13380535 76 18413387618269707110", "13675066 3 17821725035712636376", "14178342 30 17824816978584926514", "14943859 89 18407757036403293739", "14993402 34 18410011031167105661", "15309172 13 18410578362113477089", "15375358 24 17489584584895550624", "15775835 57 18410286991489963733", "17834072 14 10952050022260738122", "18186145 218 17917435284926685653", "187816 3 17561078099097820353", "190213 19 17240482507118533792", "200 152 13183019605611743964", "20279233 1 17275387625266538166", "20645476 183 17895771689140016614", "20645477 56 18335134323870613540", "20711985 327 12396593922566860675", "21486144 27 18343015623091918044", "21524375 3 18339356371016306415", "22485316 2 12540695941988208945", "22959321 105 12823290200045228321", "23402539 116 17917417705620404949", "23557571 272 17985551284914687604", "23559900 14 17917715704116583444", "25610 137 10159695811009821425", "31174 14 13190345703232692502", "3248919 1 17203335541597784912", "366044 4 18272082782251777519", "4990 188 17846777386491949517", "633830 44 17846227613651400141", "69090 78 18273206504272493575", "81539 233 18115584834168368607" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 27637, 10, -2 }, { 846, 10, -2 }, { 165, 10, -2 }, { 121, 10, -2 }, { 65, 10, -2 }, { 57, 10, -2 }, { 6, 10, -2 }, { -31, 10, -1 }, { -41, 10, -2 }, { -25, 10, -2 }, { -2, 10, -2 }, { -9, 10, -2 }, { 11, 10, -2 }, { 13, 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 { 518074, 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 { 1744, 10, -1 } } } } }, 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, 31, 85, 35, 63, 81, 124, 79, 52, 89, 114, 30, 51, 33, 72, 126, 86, 71, 113, 55, 39, 112, 128, 78, 45, 77, 122, 83, 100, 49, 107, 73, 76, 97, 32, 3, 125, 109, 90, 53, 48, 47, 69, 20, 82, 111, 103, 105, 117, 11, 58, 12, 95, 64, 92, 91, 44, 22, 115, 17, 80, 41, 7, 61, 67, 120, 93, 19, 28, 110, 18, 42, 74, 66, 23, 123, 102, 98, 40, 15, 68, 25, 34, 57, 9, 56, 59, 8, 75, 46, 27, 119, 108, 54, 4, 70, 88, 10, 50, 99, 60, 16, 26, 127, 21, 94, 37, 121, 96, 104, 14, 5, 116, 13, 87, 24, 106, 36, 6, 118, 29, 62, 84, 65, 101, 2, 43, 38 } } } } }, 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 { "5", "1 -0.65", "12 0.66", "2 -0.57", "38 0.5", "6 0.06" } }, { 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 { 6, 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 { "7", "1 1 acceptor", "1 2 acceptor", "3 1 2 12 anion", "3 3 4 5 hydrophobe", "3 6 7 8 hydrophobe", "3 8 13 14 hydrophobe", "4 3 9 10 11 hydrophobe" } } }, count { heavy-atom 14, 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 1 } } }