PC-Compounds ::= { { id { id cid 60386535 }, 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, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, element { s, s, o, o, o, n, n, n, c, c, c, c, 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, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 19, 20, 20, 20, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 3, 4, 6, 14, 22, 25, 21, 9, 10, 21, 22, 47, 22, 23, 11, 31, 32, 12, 33, 34, 13, 35, 36, 13, 37, 38, 39, 40, 15, 16, 18, 41, 19, 42, 18, 19, 20, 43, 44, 21, 45, 46, 24, 25, 26, 27, 48, 28, 49, 29, 50, 30, 51, 30, 52, 53 }, order { double, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, double, 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, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, conformers { { x { { 56372, 10, -4 }, { -38719, 10, -4 }, { 61564, 10, -4 }, { 64229, 10, -4 }, { -9463, 10, -4 }, { 50942, 10, -4 }, { -17545, 10, -4 }, { -35252, 10, -4 }, { 46578, 10, -4 }, { 41329, 10, -4 }, { 45373, 10, -4 }, { 40039, 10, -4 }, { 35873, 10, -4 }, { 40958, 10, -4 }, { 36149, 10, -4 }, { 33583, 10, -4 }, { 16592, 10, -4 }, { 23966, 10, -4 }, { 21401, 10, -4 }, { 3569, 10, -4 }, { -8479, 10, -4 }, { -29852, 10, -4 }, { -47299, 10, -4 }, { -55513, 10, -4 }, { -50867, 10, -4 }, { -69372, 10, -4 }, { -49646, 10, -4 }, { -77368, 10, -4 }, { -5764, 10, -3 }, { -71501, 10, -4 }, { 36922, 10, -4 }, { 53929, 10, -4 }, { 44907, 10, -4 }, { 31456, 10, -4 }, { 5527, 10, -3 }, { 4182, 10, -3 }, { 32708, 10, -4 }, { 49651, 10, -4 }, { 25656, 10, -4 }, { 35784, 10, -4 }, { 41705, 10, -4 }, { 37119, 10, -4 }, { 20318, 10, -4 }, { 15733, 10, -4 }, { 3671, 10, -4 }, { 2333, 10, -4 }, { -15445, 10, -4 }, { -59588, 10, -4 }, { -74328, 10, -4 }, { -38864, 10, -4 }, { -88163, 10, -4 }, { -53075, 10, -4 }, { -77725, 10, -4 } }, y { { 1889, 10, -4 }, { 24548, 10, -4 }, { 6432, 10, -4 }, { 2978, 10, -4 }, { 11128, 10, -4 }, { -14286, 10, -4 }, { 23922, 10, -4 }, { 7218, 10, -4 }, { -20866, 10, -4 }, { -16669, 10, -4 }, { -3591, 10, -3 }, { -31653, 10, -4 }, { -39091, 10, -4 }, { 1003, 10, -3 }, { 11599, 10, -4 }, { 14885, 10, -4 }, { 22881, 10, -4 }, { 18024, 10, -4 }, { 2131, 10, -3 }, { 29757, 10, -4 }, { 20381, 10, -4 }, { 17658, 10, -4 }, { 4372, 10, -4 }, { -6569, 10, -4 }, { 12667, 10, -4 }, { -5849, 10, -4 }, { -1792, 10, -3 }, { -16481, 10, -4 }, { -28553, 10, -4 }, { -27833, 10, -4 }, { -16856, 10, -4 }, { -19135, 10, -4 }, { -11878, 10, -4 }, { -12653, 10, -4 }, { -40091, 10, -4 }, { -40735, 10, -4 }, { -33462, 10, -4 }, { -35613, 10, -4 }, { -36211, 10, -4 }, { -49884, 10, -4 }, { 7867, 10, -4 }, { 13765, 10, -4 }, { 19162, 10, -4 }, { 2503, 10, -3 }, { 34809, 10, -4 }, { 37834, 10, -4 }, { 31867, 10, -4 }, { 12475, 10, -4 }, { 2894, 10, -4 }, { -18736, 10, -4 }, { -15908, 10, -4 }, { -37397, 10, -4 }, { -36109, 10, -4 } }, z { { -1522, 10, -4 }, { -18015, 10, -4 }, { -14237, 10, -4 }, { 10575, 10, -4 }, { 16006, 10, -4 }, { -3174, 10, -4 }, { -1949, 10, -4 }, { 85, 10, -3 }, { 9494, 10, -4 }, { -14343, 10, -4 }, { 7293, 10, -4 }, { -16879, 10, -4 }, { -422, 10, -3 }, { 1251, 10, -4 }, { 14252, 10, -4 }, { -9546, 10, -4 }, { 5653, 10, -4 }, { 16453, 10, -4 }, { -7345, 10, -4 }, { 8009, 10, -4 }, { 801, 10, -3 }, { -5038, 10, -4 }, { -5278, 10, -4 }, { -963, 10, -4 }, { -15701, 10, -4 }, { -2359, 10, -4 }, { 463, 10, -3 }, { 1837, 10, -4 }, { 8826, 10, -4 }, { 743, 10, -3 }, { 12742, 10, -4 }, { 17415, 10, -4 }, { -23511, 10, -4 }, { -11848, 10, -4 }, { 5063, 10, -4 }, { 16466, 10, -4 }, { -24819, 10, -4 }, { -2039, 10, -3 }, { -1458, 10, -4 }, { -6101, 10, -4 }, { 22808, 10, -4 }, { -19756, 10, -4 }, { 26627, 10, -4 }, { -1584, 10, -3 }, { 17759, 10, -4 }, { 688, 10, -4 }, { -7936, 10, -4 }, { -2209, 10, -3 }, { -6501, 10, -4 }, { 578, 10, -3 }, { 791, 10, -4 }, { 13173, 10, -4 }, { 10705, 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 "03996CE700000001" }, { 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 { 529538, 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 { 40615, 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 { "10169797 241 18059849563623040794", "10669705 251 18338518672248417387", "11070050 100 13829842483933591404", "11103572 155 18338524037010164577", "11146346 40 12108057955968218703", "117089 54 18128544756155767374", "11796584 16 18261945233188109696", "11963148 33 18409440410418515426", "11991303 11 13479136826331534985", "13383661 66 18264782128349726075", "1361 4 18408886200511849822", "13782708 43 18410289251165027053", "14211702 104 18411138013431833603", "14251764 30 18410011074570595465", "14556957 393 14779537964449255015", "15019793 15 18124593343541934255", "15183329 4 17603581950120754689", "15352257 5 18411139151951666411", "15475509 35 18201717392111496473", "15510800 12 18272371919629778278", "17134984 74 18408044022519468138", "17909252 39 18342174453699140962", "20567600 247 18342452660163553517", "20715895 44 8142086455377196812", "21197605 99 18412262848772804042", "21315764 119 18187640246579591309", "21599406 157 17967812717304169295", "23424784 1240 18271529710522975894", "25122255 55 18408606959392821761", "25222932 49 18202279230169191076", "25269216 80 17530976786681306413", "2748736 6 9007060145493686907", "3089732 80 18410855486378162955", "404807 78 18263089954374710658", "437795 139 18188209792979831902", "439807 62 18335139782810593167", "4435113 14 18339089207029485711", "46194498 28 18187362181363899364", "484989 97 18340492171419437158", "50009960 94 18118663445431264074", "6700243 42 17749658624318236749", "7970288 3 18411701015141406769", "9831232 110 18407758153659254229" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 59253, 10, -2 }, { 2117, 10, -2 }, { 471, 10, -2 }, { 154, 10, -2 }, { 2136, 10, -2 }, { 341, 10, -2 }, { -23, 10, -2 }, { 1625, 10, -2 }, { -87, 10, -2 }, { -164, 10, -2 }, { -2, 10, -2 }, { -8, 10, -1 }, { -29, 10, -2 }, { 321, 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 { 1246562, 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 { 3336, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 71, 63, 8, 57, 43, 20, 35, 37, 61, 26, 58, 17, 49, 39, 28, 69, 48, 72, 18, 64, 77, 53, 38, 11, 45, 62, 27, 78, 74, 10, 34, 70, 47, 68, 9, 29, 40, 52, 41, 30, 3, 67, 5, 23, 60, 46, 66, 2, 65, 15, 44, 14, 51, 79, 50, 42, 36, 59, 25, 13, 24, 54, 16, 55, 4, 19, 56, 21, 22, 73, 31, 33, 75, 7, 12, 32, 6, 76 } } } } }, 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 { "38", "1 1.45", "10 0.36", "14 -0.01", "15 -0.15", "16 -0.15", "17 -0.14", "18 -0.15", "19 -0.15", "2 -0.08", "20 0.2", "21 0.57", "22 0.44", "23 0.17", "24 0.05", "25 -0.11", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.65", "30 -0.15", "4 -0.65", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "47 0.37", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "6 -0.85", "7 -0.49", "8 -0.57", "9 0.36" } }, { 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 { 82, 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 { "8", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "5 2 8 22 23 25 rings", "6 14 15 16 17 18 19 rings", "6 24 26 27 28 29 30 rings", "6 6 9 10 11 12 13 rings" } } }, count { heavy-atom 30, 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 5 } } }