PC-Compounds ::= { { id { id cid 56840936 }, 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, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72 }, element { s, s, o, o, o, o, o, o, n, 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, 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, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 6, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 30, 31, 32, 32, 33, 33, 33, 34, 34, 35, 35, 36, 36, 36 }, aid2 { 2, 27, 34, 20, 24, 17, 23, 24, 29, 30, 13, 23, 41, 17, 22, 52, 15, 30, 59, 29, 31, 63, 14, 17, 37, 18, 19, 38, 16, 24, 39, 25, 26, 40, 42, 43, 44, 45, 46, 47, 21, 28, 48, 23, 49, 50, 27, 29, 51, 53, 54, 55, 56, 57, 58, 60, 61, 32, 62, 31, 35, 33, 64, 34, 65, 66, 67, 68, 36, 69, 70, 71, 72 }, order { single, single, single, single, single, double, double, double, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 9, top 17, bottom 14, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 11, top 16, bottom 24, below 39, parity any, type tetrahedral }, tetrahedral { center 20, above 3, top 21, bottom 28, below 48, parity clockwise, type tetrahedral }, tetrahedral { center 22, above 10, top 29, bottom 27, below 51, parity counterclockwise, type tetrahedral }, planar { left 28, ltop 20, lbottom 62, right 32, rtop 64, rbottom 33, parity opposite, type planar }, planar { left 31, ltop 12, lbottom 30, right 35, rtop 36, rbottom 69, parity same, type planar } }, 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, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72 }, conformers { { x { { 199, 10, -4 }, { -7042, 10, -4 }, { 9328, 10, -4 }, { -37673, 10, -4 }, { -7136, 10, -4 }, { 23905, 10, -4 }, { 4635, 10, -4 }, { 39156, 10, -4 }, { -26327, 10, -4 }, { -17017, 10, -4 }, { 25538, 10, -4 }, { 9884, 10, -4 }, { -32988, 10, -4 }, { -48006, 10, -4 }, { 31431, 10, -4 }, { 42768, 10, -4 }, { -29721, 10, -4 }, { -55146, 10, -4 }, { -51009, 10, -4 }, { -1641, 10, -4 }, { -9866, 10, -4 }, { -12035, 10, -4 }, { -14114, 10, -4 }, { 21237, 10, -4 }, { 55323, 10, -4 }, { 38561, 10, -4 }, { -11556, 10, -4 }, { -9864, 10, -4 }, { 1544, 10, -4 }, { 30027, 10, -4 }, { 22881, 10, -4 }, { -5754, 10, -4 }, { -14162, 10, -4 }, { -19716, 10, -4 }, { 29848, 10, -4 }, { 24508, 10, -4 }, { -28986, 10, -4 }, { -52065, 10, -4 }, { 35092, 10, -4 }, { 45343, 10, -4 }, { -30844, 10, -4 }, { -51066, 10, -4 }, { -65816, 10, -4 }, { -54521, 10, -4 }, { -46864, 10, -4 }, { -4691, 10, -3 }, { -61821, 10, -4 }, { 2181, 10, -4 }, { -3812, 10, -4 }, { -18692, 10, -4 }, { -19142, 10, -4 }, { -11599, 10, -4 }, { 57985, 10, -4 }, { 6381, 10, -3 }, { 54229, 10, -4 }, { 46368, 10, -4 }, { 29379, 10, -4 }, { 3708, 10, -3 }, { 18309, 10, -4 }, { -21534, 10, -4 }, { -8474, 10, -4 }, { -19827, 10, -4 }, { 6041, 10, -4 }, { 4357, 10, -4 }, { -8281, 10, -4 }, { -22678, 10, -4 }, { -25507, 10, -4 }, { -26674, 10, -4 }, { 40116, 10, -4 }, { 16182, 10, -4 }, { 32327, 10, -4 }, { 2436, 10, -3 } }, y { { -782, 10, -3 }, { 215, 10, -4 }, { 2154, 10, -3 }, { -1178, 10, -3 }, { 561, 10, -3 }, { 36648, 10, -4 }, { -43018, 10, -4 }, { -11276, 10, -4 }, { 10899, 10, -4 }, { -15908, 10, -4 }, { 1169, 10, -4 }, { -21661, 10, -4 }, { -1975, 10, -4 }, { 13, 10, -4 }, { 14105, 10, -4 }, { 17278, 10, -4 }, { -10322, 10, -4 }, { -13451, 10, -4 }, { 8686, 10, -4 }, { 30952, 10, -4 }, { 28202, 10, -4 }, { -2593, 10, -3 }, { 137, 10, -2 }, { 2538, 10, -3 }, { 9344, 10, -4 }, { 14368, 10, -4 }, { -21393, 10, -4 }, { 30418, 10, -4 }, { -31393, 10, -4 }, { -10627, 10, -4 }, { -22991, 10, -4 }, { 25572, 10, -4 }, { 25627, 10, -4 }, { 11935, 10, -4 }, { -34427, 10, -4 }, { -47693, 10, -4 }, { -7138, 10, -4 }, { 522, 10, -3 }, { 13624, 10, -4 }, { 27924, 10, -4 }, { 1803, 10, -3 }, { -19407, 10, -4 }, { -11946, 10, -4 }, { -19441, 10, -4 }, { 4269, 10, -4 }, { 1878, 10, -3 }, { 9748, 10, -4 }, { 41221, 10, -4 }, { 30577, 10, -4 }, { 34701, 10, -4 }, { -34273, 10, -4 }, { -14253, 10, -4 }, { 10655, 10, -4 }, { 12865, 10, -4 }, { -1345, 10, -4 }, { 17761, 10, -4 }, { 19688, 10, -4 }, { 3688, 10, -4 }, { 964, 10, -4 }, { -18362, 10, -4 }, { -29834, 10, -4 }, { 34757, 10, -4 }, { -12286, 10, -4 }, { 21741, 10, -4 }, { 2991, 10, -3 }, { 32417, 10, -4 }, { 7418, 10, -4 }, { 13402, 10, -4 }, { -34422, 10, -4 }, { -51261, 10, -4 }, { -54909, 10, -4 }, { -49121, 10, -4 } }, z { { 25924, 10, -4 }, { 43392, 10, -4 }, { -3065, 10, -4 }, { 85, 10, -2 }, { -23782, 10, -4 }, { -12474, 10, -4 }, { 5993, 10, -4 }, { -19372, 10, -4 }, { -11792, 10, -4 }, { -1367, 10, -4 }, { -5371, 10, -4 }, { -2034, 10, -4 }, { -13098, 10, -4 }, { -14734, 10, -4 }, { -8616, 10, -4 }, { 1055, 10, -4 }, { -752, 10, -4 }, { -15855, 10, -4 }, { -26954, 10, -4 }, { -3499, 10, -4 }, { -16144, 10, -4 }, { 802, 10, -3 }, { -17687, 10, -4 }, { -842, 10, -3 }, { -2548, 10, -4 }, { 15457, 10, -4 }, { 22712, 10, -4 }, { 9128, 10, -4 }, { 3406, 10, -4 }, { -11152, 10, -4 }, { -6446, 10, -4 }, { 20937, 10, -4 }, { 33386, 10, -4 }, { 3741, 10, -3 }, { -717, 10, -3 }, { -299, 10, -3 }, { -21923, 10, -4 }, { -5953, 10, -4 }, { -18949, 10, -4 }, { 326, 10, -4 }, { -614, 10, -3 }, { -24098, 10, -4 }, { -17863, 10, -4 }, { -6741, 10, -4 }, { -36082, 10, -4 }, { -25885, 10, -4 }, { -28371, 10, -4 }, { -4159, 10, -4 }, { -24988, 10, -4 }, { -16577, 10, -4 }, { 733, 10, -3 }, { -9797, 10, -4 }, { -13087, 10, -4 }, { 3428, 10, -4 }, { -498, 10, -4 }, { 22364, 10, -4 }, { 18131, 10, -4 }, { 17375, 10, -4 }, { 175, 10, -3 }, { 25997, 10, -4 }, { 28986, 10, -4 }, { 8526, 10, -4 }, { -2701, 10, -4 }, { 21901, 10, -4 }, { 41599, 10, -4 }, { 31999, 10, -4 }, { 2928, 10, -3 }, { 45747, 10, -4 }, { -10758, 10, -4 }, { -9132, 10, -4 }, { -5898, 10, -4 }, { 7858, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "036352E800000004" }, { 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 { 978674, 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 { 60909, 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 { "10032420 55 16917071113917284552", "10816530 90 17609468568705944125", "11421498 54 17346600785177978598", "12156800 1 17323199681777717746", "12522641 24 17700132390725251723", "12539773 59 17487082005809171315", "13402501 40 18262794185192451164", "13615921 28 16334736945774587336", "13636023 20 18129084770930651855", "14251757 17 18260824908549166029", "19930381 70 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{ label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 46, 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 { "12", "1 10 donor", "1 11 donor", "1 12 donor", "1 36 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 donor", "3 14 18 19 hydrophobe", "3 16 25 26 hydrophobe" } } }, count { heavy-atom 36, atom-chiral 4, atom-chiral-def 3, atom-chiral-undef 1, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 144 } } }