PC-Compounds ::= { { id { id cid 71268022 }, 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 }, element { o, o, o, o, n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 20, 20, 20, 21, 21, 21, 22, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 12, 14, 11, 37, 13, 38, 15, 40, 12, 16, 17, 17, 18, 16, 23, 19, 20, 43, 19, 23, 22, 24, 47, 12, 13, 31, 32, 14, 33, 15, 34, 35, 36, 18, 39, 19, 21, 41, 42, 22, 44, 45, 26, 46, 25, 27, 26, 28, 48, 29, 49, 30, 50, 30, 51, 52 }, order { single, single, single, single, single, single, single, single, single, single, single, double, 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, single, single, single, double, single, single, double, single, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 11, above 2, top 12, bottom 13, below 31, parity any, type tetrahedral }, tetrahedral { center 12, above 1, top 5, bottom 11, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 3, top 14, bottom 11, below 33, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 1, top 13, bottom 15, below 34, parity clockwise, 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, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, conformers { { x { { 44042, 10, -4 }, { 61247, 10, -4 }, { 4957, 10, -3 }, { 54944, 10, -4 }, { 26732, 10, -4 }, { 7337, 10, -4 }, { 21418, 10, -4 }, { -16154, 10, -4 }, { -1471, 10, -4 }, { -5444, 10, -3 }, { 51246, 10, -4 }, { 41046, 10, -4 }, { 57371, 10, -4 }, { 56287, 10, -4 }, { 56089, 10, -4 }, { 18539, 10, -4 }, { 19556, 10, -4 }, { 6565, 10, -4 }, { -3675, 10, -4 }, { -27039, 10, -4 }, { -39006, 10, -4 }, { -44581, 10, -4 }, { 10758, 10, -4 }, { -57786, 10, -4 }, { -49735, 10, -4 }, { -41457, 10, -4 }, { -67225, 10, -4 }, { -51156, 10, -4 }, { -68461, 10, -4 }, { -60561, 10, -4 }, { 46727, 10, -4 }, { 41632, 10, -4 }, { 67744, 10, -4 }, { 64303, 10, -4 }, { 47435, 10, -4 }, { 6527, 10, -3 }, { 56838, 10, -4 }, { 50186, 10, -4 }, { 23682, 10, -4 }, { 54877, 10, -4 }, { -30011, 10, -4 }, { -23934, 10, -4 }, { -17097, 10, -4 }, { -46898, 10, -4 }, { -36105, 10, -4 }, { 12169, 10, -4 }, { -58665, 10, -4 }, { -34032, 10, -4 }, { -73379, 10, -4 }, { -45062, 10, -4 }, { -75702, 10, -4 }, { -61702, 10, -4 } }, y { { -13128, 10, -4 }, { 13754, 10, -4 }, { -10312, 10, -4 }, { -38952, 10, -4 }, { 2719, 10, -4 }, { -1577, 10, -4 }, { 24059, 10, -4 }, { 17633, 10, -4 }, { 30876, 10, -4 }, { 8274, 10, -4 }, { 6282, 10, -4 }, { 836, 10, -4 }, { -6163, 10, -4 }, { -16256, 10, -4 }, { -30835, 10, -4 }, { 13253, 10, -4 }, { -5923, 10, -4 }, { 10398, 10, -4 }, { 19713, 10, -4 }, { 26885, 10, -4 }, { 22257, 10, -4 }, { 8985, 10, -4 }, { 32334, 10, -4 }, { -4863, 10, -4 }, { -12728, 10, -4 }, { -3854, 10, -4 }, { -10332, 10, -4 }, { -26737, 10, -4 }, { -24252, 10, -4 }, { -32347, 10, -4 }, { 12915, 10, -4 }, { 5788, 10, -4 }, { -4905, 10, -4 }, { -14612, 10, -4 }, { -33029, 10, -4 }, { -33506, 10, -4 }, { 21374, 10, -4 }, { -3337, 10, -4 }, { -15188, 10, -4 }, { -48206, 10, -4 }, { 27932, 10, -4 }, { 36772, 10, -4 }, { 9314, 10, -4 }, { 29862, 10, -4 }, { 21414, 10, -4 }, { 41384, 10, -4 }, { 16221, 10, -4 }, { -6603, 10, -4 }, { -4037, 10, -4 }, { -33165, 10, -4 }, { -2882, 10, -3 }, { -43147, 10, -4 } }, z { { -8787, 10, -4 }, { -3626, 10, -4 }, { 2054, 10, -3 }, { -9305, 10, -4 }, { -2278, 10, -4 }, { 7837, 10, -4 }, { -12593, 10, -4 }, { 5913, 10, -4 }, { -7563, 10, -4 }, { -896, 10, -4 }, { 327, 10, -3 }, { -6808, 10, -4 }, { 9397, 10, -4 }, { -1955, 10, -4 }, { 2272, 10, -4 }, { -5182, 10, -4 }, { 556, 10, -3 }, { 1181, 10, -4 }, { -209, 10, -4 }, { 4814, 10, -4 }, { 13113, 10, -4 }, { 8577, 10, -4 }, { -13214, 10, -4 }, { -3291, 10, -4 }, { 4978, 10, -4 }, { 12409, 10, -4 }, { -12056, 10, -4 }, { 4492, 10, -4 }, { -12364, 10, -4 }, { -4225, 10, -4 }, { 10722, 10, -4 }, { -16569, 10, -4 }, { 12655, 10, -4 }, { -927, 10, -3 }, { 8607, 10, -4 }, { 7591, 10, -4 }, { -7758, 10, -4 }, { 27287, 10, -4 }, { 9308, 10, -4 }, { -6319, 10, -4 }, { -5693, 10, -4 }, { 8398, 10, -4 }, { 11627, 10, -4 }, { 12626, 10, -4 }, { 23666, 10, -4 }, { -19027, 10, -4 }, { -5497, 10, -4 }, { 19779, 10, -4 }, { -18396, 10, -4 }, { 10779, 10, -4 }, { -19061, 10, -4 }, { -4641, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "043F76B600000001" }, { 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 { 647337, 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 { 97128, 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 { "10571361 74 18413386544655022967", "10622 236 18411978105156987799", "10939801 23 18057883735352996868", "11475781 23 12757149087161968294", "11497681 19 18411987932305574084", "11607047 403 17911787291501264784", "12422481 6 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name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2999, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 74, 47, 56, 99, 70, 106, 27, 94, 64, 98, 42, 28, 92, 67, 3, 45, 55, 23, 102, 62, 29, 87, 37, 59, 80, 58, 105, 69, 43, 4, 91, 83, 72, 40, 89, 82, 14, 52, 6, 104, 41, 75, 20, 25, 66, 44, 9, 35, 26, 8, 50, 17, 36, 61, 88, 71, 84, 76, 39, 22, 79, 38, 18, 7, 81, 65, 11, 48, 10, 49, 31, 19, 97, 16, 86, 51, 53, 34, 60, 57, 68, 63, 30, 15, 93, 24, 33, 101, 95, 103, 96, 78, 13, 73, 32, 90, 21, 46, 12, 5, 85, 54, 77, 100, 2 } } } } }, 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 { "41", "1 -0.56", "10 0.03", "11 0.28", "12 0.54", "13 0.28", "14 0.28", "15 0.28", "16 0.11", "17 0.04", "18 0.23", "19 0.41", "2 -0.68", "20 0.37", "21 0.18", "22 -0.33", "23 0.47", "24 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.68", "30 -0.15", "37 0.4", "38 0.4", "39 0.15", "4 -0.68", "40 0.4", "43 0.4", "46 0.15", "47 0.27", "48 0.15", "49 0.15", "5 0.05", "50 0.15", "51 0.15", "52 0.15", "6 -0.57", "7 -0.57", "8 -0.87", "9 -0.62" } }, { 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 { 7, 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 { "19", "1 1 acceptor", "1 10 cation", "1 10 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 8 cation", "1 8 donor", "3 5 6 17 cation", "3 5 7 16 cation", "3 7 9 23 cation", "5 1 11 12 13 14 rings", "5 10 22 24 25 26 rings", "5 5 6 16 17 18 rings", "6 24 25 27 28 29 30 rings", "6 7 9 16 18 19 23 rings" } } }, count { heavy-atom 30, atom-chiral 4, atom-chiral-def 3, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }