PC-Compounds ::= { { id { id cid 11056753 }, 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 }, element { o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 17, 18, 19, 19, 19, 19, 20, 21, 21, 23, 24, 24, 24 }, aid2 { 4, 36, 22, 24, 22, 5, 6, 25, 7, 26, 27, 8, 28, 29, 9, 30, 31, 32, 33, 34, 10, 35, 13, 39, 12, 14, 37, 38, 15, 40, 41, 16, 42, 43, 22, 44, 45, 18, 46, 20, 47, 18, 21, 48, 49, 50, 20, 23, 51, 52, 53, 23, 54, 55, 56, 57, 58 }, order { 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, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 1, top 5, bottom 6, below 25, parity clockwise, type tetrahedral }, planar { left 9, ltop 7, lbottom 35, right 10, rtop 13, rbottom 39, parity same, type planar }, planar { left 15, ltop 12, lbottom 46, right 18, rtop 17, rbottom 50, parity same, type planar }, planar { left 16, ltop 13, lbottom 47, right 20, rtop 19, rbottom 53, parity same, type planar }, planar { left 21, ltop 17, lbottom 54, right 23, rtop 19, rbottom 55, 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 }, conformers { { x { { 48157, 10, -4 }, { 11109, 10, -4 }, { 8274, 10, -4 }, { 34959, 10, -4 }, { 31551, 10, -4 }, { 34583, 10, -4 }, { 27903, 10, -4 }, { 44315, 10, -4 }, { 24379, 10, -4 }, { 11987, 10, -4 }, { -19599, 10, -4 }, { -34504, 10, -4 }, { 92, 10, -4 }, { -10794, 10, -4 }, { -43161, 10, -4 }, { -7351, 10, -4 }, { -42178, 10, -4 }, { -46576, 10, -4 }, { -16674, 10, -4 }, { -14826, 10, -4 }, { -41024, 10, -4 }, { 3812, 10, -4 }, { -29645, 10, -4 }, { 25211, 10, -4 }, { 28026, 10, -4 }, { 40079, 10, -4 }, { 23125, 10, -4 }, { 37039, 10, -4 }, { 24419, 10, -4 }, { 19772, 10, -4 }, { 36421, 10, -4 }, { 43849, 10, -4 }, { 54629, 10, -4 }, { 41888, 10, -4 }, { 32451, 10, -4 }, { 50018, 10, -4 }, { -16213, 10, -4 }, { -18143, 10, -4 }, { 10353, 10, -4 }, { -3609, 10, -3 }, { -3782, 10, -3 }, { 2998, 10, -4 }, { -6638, 10, -4 }, { -11902, 10, -4 }, { -13869, 10, -4 }, { -46803, 10, -4 }, { -6873, 10, -4 }, { -5005, 10, -3 }, { -33174, 10, -4 }, { -53196, 10, -4 }, { -15581, 10, -4 }, { -8654, 10, -4 }, { -19613, 10, -4 }, { -49999, 10, -4 }, { -29775, 10, -4 }, { 29454, 10, -4 }, { 27272, 10, -4 }, { 29786, 10, -4 } }, y { { 18228, 10, -4 }, { -32869, 10, -4 }, { -242, 10, -2 }, { 12776, 10, -4 }, { 7139, 10, -4 }, { 2172, 10, -4 }, { 18181, 10, -4 }, { -9299, 10, -4 }, { 1242, 10, -3 }, { 8659, 10, -4 }, { -2193, 10, -3 }, { -21727, 10, -4 }, { 9756, 10, -4 }, { -27671, 10, -4 }, { -16337, 10, -4 }, { 22605, 10, -4 }, { 7255, 10, -4 }, { -3414, 10, -4 }, { 23105, 10, -4 }, { 28555, 10, -4 }, { 2059, 10, -3 }, { -2785, 10, -3 }, { 27671, 10, -4 }, { -33813, 10, -4 }, { 20861, 10, -4 }, { 1474, 10, -4 }, { 189, 10, -4 }, { 6938, 10, -4 }, { -1833, 10, -4 }, { 2438, 10, -3 }, { 24968, 10, -4 }, { -16205, 10, -4 }, { -5736, 10, -4 }, { -15006, 10, -4 }, { 11169, 10, -4 }, { 22117, 10, -4 }, { -11772, 10, -4 }, { -27817, 10, -4 }, { 4646, 10, -4 }, { -16265, 10, -4 }, { -31979, 10, -4 }, { 8339, 10, -4 }, { 1457, 10, -4 }, { -21662, 10, -4 }, { -37965, 10, -4 }, { -23402, 10, -4 }, { 27261, 10, -4 }, { 8286, 10, -4 }, { 4489, 10, -4 }, { -596, 10, -4 }, { 12253, 10, -4 }, { 27154, 10, -4 }, { 37995, 10, -4 }, { 24789, 10, -4 }, { 37353, 10, -4 }, { -23849, 10, -4 }, { -40268, 10, -4 }, { -38235, 10, -4 } }, z { { 14253, 10, -4 }, { -13919, 10, -4 }, { 7273, 10, -4 }, { 14695, 10, -4 }, { 835, 10, -4 }, { 25765, 10, -4 }, { -9177, 10, -4 }, { 23643, 10, -4 }, { -22587, 10, -4 }, { -26091, 10, -4 }, { 3688, 10, -4 }, { 168, 10, -4 }, { -17001, 10, -4 }, { -7424, 10, -4 }, { 11187, 10, -4 }, { -19159, 10, -4 }, { 2716, 10, -4 }, { 12313, 10, -4 }, { 412, 10, -3 }, { -974, 10, -3 }, { 9498, 10, -4 }, { -3517, 10, -4 }, { 10129, 10, -4 }, { -11667, 10, -4 }, { 17286, 10, -4 }, { -3121, 10, -4 }, { 1759, 10, -4 }, { 35336, 10, -4 }, { 26676, 10, -4 }, { -5235, 10, -4 }, { -10492, 10, -4 }, { 32128, 10, -4 }, { 22815, 10, -4 }, { 14629, 10, -4 }, { -29754, 10, -4 }, { 22968, 10, -4 }, { 6063, 10, -4 }, { 12844, 10, -4 }, { -3606, 10, -3 }, { -9203, 10, -4 }, { -1936, 10, -4 }, { -6559, 10, -4 }, { -1945, 10, -3 }, { -16507, 10, -4 }, { -9579, 10, -4 }, { 18598, 10, -4 }, { -28978, 10, -4 }, { -4871, 10, -4 }, { -2768, 10, -4 }, { 20471, 10, -4 }, { 4689, 10, -4 }, { 10436, 10, -4 }, { -12254, 10, -4 }, { 1398, 10, -3 }, { 1507, 10, -3 }, { -10123, 10, -4 }, { -3076, 10, -4 }, { -20556, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00A8B67100000001" }, { 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 { 22745, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 25372, 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 { "11118852 30 18334305287560246845", "11725454 13 17131557257488377054", "12422481 6 18335127653585813314", "12633257 1 18058725956437755776", "12788726 201 18050866699141601525", "13615921 28 17198544749780550216", "13642711 20 17060044960898308866", "13947920 75 18118706523884275068", "14081887 123 18272377481612289937", "14251764 3 17632019740130492232", "19319366 153 16454903727220719357", "23559900 14 18267602224929193853", "24941158 1 16844739607733619686", "35225 105 18201439215796165280", "445580 8 18261958560708525275", "474144 1 17751651072230591413", "5282274 181 18264765455038307366", "6287921 2 18196943179906883551", "7064713 232 18410013195941548649" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 4763, 10, -1 }, { 922, 10, -2 }, { 467, 10, -2 }, { 255, 10, -2 }, { 131, 10, -2 }, { 256, 10, -2 }, { -3, 10, -2 }, { -13, 10, -1 }, { 707, 10, -2 }, { 105, 10, -2 }, { -14, 10, -1 }, { -314, 10, -2 }, { -71, 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 { 90245, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2922, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 46, 61, 143, 168, 17, 138, 115, 171, 75, 21, 110, 129, 182, 127, 89, 81, 119, 145, 133, 37, 49, 2, 43, 88, 76, 41, 172, 173, 113, 56, 163, 106, 107, 80, 146, 31, 120, 140, 82, 3, 121, 54, 130, 105, 166, 114, 117, 71, 125, 139, 174, 36, 131, 158, 52, 116, 9, 128, 47, 178, 109, 98, 92, 177, 38, 78, 24, 134, 161, 153, 70, 159, 137, 176, 136, 22, 148, 87, 144, 57, 91, 72, 34, 79, 8, 164, 7, 165, 102, 65, 25, 30, 155, 94, 48, 74, 126, 44, 5, 59, 62, 156, 29, 142, 150, 45, 63, 141, 12, 15, 18, 19, 154, 69, 175, 103, 108, 14, 10, 85, 39, 11, 123, 179, 93, 27, 180, 26, 60, 152, 84, 101, 28, 16, 169, 40, 42, 160, 73, 50, 96, 181, 90, 151, 33, 23, 112, 104, 64, 147, 6, 162, 111, 135, 95, 68, 100, 77, 66, 149, 58, 170, 4, 167, 86, 132, 99, 51, 32, 124, 67, 13, 20, 55, 83, 118, 53, 35, 157, 97, 122 } } } } }, 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 { "29", "1 -0.68", "10 -0.29", "12 0.14", "13 0.28", "14 0.06", "15 -0.29", "16 -0.29", "17 0.28", "18 -0.29", "19 0.28", "2 -0.43", "20 -0.29", "21 -0.29", "22 0.66", "23 -0.29", "24 0.28", "3 -0.57", "35 0.15", "36 0.4", "39 0.15", "4 0.28", "46 0.15", "47 0.15", "50 0.15", "53 0.15", "54 0.15", "55 0.15", "7 0.14", "9 -0.29" } }, { 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 { 15, 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 { "5", "1 1 acceptor", "1 1 donor", "1 3 acceptor", "1 8 hydrophobe", "4 11 12 14 15 hydrophobe" } } }, count { heavy-atom 24, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 4, bond-chiral-def 4, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }