PC-Compounds ::= { { id { id cid 54691665 }, 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 }, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 10, 11, 11, 12, 12, 14, 14, 15, 16, 16, 16, 17, 18, 18, 18, 19, 19, 20, 20, 21, 24, 24, 24, 25, 25, 25 }, aid2 { 10, 13, 13, 18, 15, 41, 22, 23, 9, 22, 27, 12, 23, 29, 26, 10, 11, 15, 13, 26, 14, 17, 19, 24, 20, 17, 21, 25, 28, 23, 30, 31, 21, 32, 22, 33, 34, 35, 36, 37, 38, 39, 40 }, order { single, single, single, single, single, single, double, double, single, single, single, single, single, single, triple, double, single, single, double, single, double, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, 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 }, conformers { { x { { -17167, 10, -4 }, { -597, 10, -3 }, { -29393, 10, -4 }, { -39646, 10, -4 }, { 20644, 10, -4 }, { -29271, 10, -4 }, { 19787, 10, -4 }, { -15257, 10, -4 }, { -23967, 10, -4 }, { -24205, 10, -4 }, { -18014, 10, -4 }, { 26483, 10, -4 }, { -13851, 10, -4 }, { 28182, 10, -4 }, { -29687, 10, -4 }, { 38035, 10, -4 }, { 31411, 10, -4 }, { 9867, 10, -4 }, { 34809, 10, -4 }, { -3484, 10, -3 }, { 39734, 10, -4 }, { -3484, 10, -3 }, { 17335, 10, -4 }, { 2301, 10, -3 }, { 43303, 10, -4 }, { -16491, 10, -4 }, { -2901, 10, -3 }, { 30434, 10, -4 }, { 16373, 10, -4 }, { 15902, 10, -4 }, { 8181, 10, -4 }, { 36218, 10, -4 }, { -3919, 10, -3 }, { 44862, 10, -4 }, { 27667, 10, -4 }, { 12129, 10, -4 }, { 25215, 10, -4 }, { 35039, 10, -4 }, { 48954, 10, -4 }, { 50073, 10, -4 }, { -33482, 10, -4 } }, y { { 8198, 10, -4 }, { 34641, 10, -4 }, { -19293, 10, -4 }, { -25665, 10, -4 }, { 25782, 10, -4 }, { -6023, 10, -4 }, { 8129, 10, -4 }, { 27572, 10, -4 }, { 1729, 10, -4 }, { -2994, 10, -4 }, { 14551, 10, -4 }, { -2355, 10, -4 }, { 19271, 10, -4 }, { -14814, 10, -4 }, { -15593, 10, -4 }, { -10309, 10, -4 }, { -102, 10, -4 }, { 29375, 10, -4 }, { -2502, 10, -3 }, { -23146, 10, -4 }, { -22769, 10, -4 }, { -1848, 10, -3 }, { 2099, 10, -3 }, { -17512, 10, -4 }, { -7907, 10, -4 }, { 21743, 10, -4 }, { -2388, 10, -4 }, { 9259, 10, -4 }, { 5874, 10, -4 }, { 3824, 10, -3 }, { 24131, 10, -4 }, { -34789, 10, -4 }, { -32883, 10, -4 }, { -30819, 10, -4 }, { -10766, 10, -4 }, { -16305, 10, -4 }, { -27746, 10, -4 }, { -7371, 10, -4 }, { 1468, 10, -4 }, { -15897, 10, -4 }, { -2809, 10, -3 } }, z { { 1935, 10, -3 }, { 10106, 10, -4 }, { 25257, 10, -4 }, { -20847, 10, -4 }, { -3617, 10, -4 }, { -14628, 10, -4 }, { 1186, 10, -3 }, { -2783, 10, -3 }, { -4415, 10, -4 }, { 8546, 10, -4 }, { -5582, 10, -4 }, { 5104, 10, -4 }, { 6681, 10, -4 }, { 11141, 10, -4 }, { 12036, 10, -4 }, { -14568, 10, -4 }, { -7749, 10, -4 }, { 17352, 10, -4 }, { 4323, 10, -4 }, { 2191, 10, -4 }, { -8532, 10, -4 }, { -12098, 10, -4 }, { 7201, 10, -4 }, { 24898, 10, -4 }, { -28311, 10, -4 }, { -17871, 10, -4 }, { -24102, 10, -4 }, { -13054, 10, -4 }, { 21159, 10, -4 }, { 19548, 10, -4 }, { 26795, 10, -4 }, { 8873, 10, -4 }, { 4174, 10, -4 }, { -13728, 10, -4 }, { 32159, 10, -4 }, { 25223, 10, -4 }, { 28131, 10, -4 }, { -3547, 10, -3 }, { -28679, 10, -4 }, { -31517, 10, -4 }, { 26, 10, -1 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342875100000004" }, { 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 { 605485, 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 { 45742, 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 { "10928967 22 18201168680196844198", "12363563 72 18200859691627011986", "12539773 59 17901136068785315124", "12553582 1 18412834568215870970", "12596599 1 17775571943925284963", "12633257 1 17059241209614320339", "12714826 92 18262523593488989633", "12788726 201 18266745675438059073", "13383661 66 16256744287144958958", "13947920 24 16664055964704298934", "14114206 34 18260836959868676174", "14114207 22 15730617454646853459", "150020 26 13900261852278934629", "15664445 248 17678454392815798309", "17809404 112 18056450921198982946", "20775530 9 18412266163616936759", "21285901 2 17828447548852792821", "21315764 21 16445013224828878995", "21591331 117 18053418532285093418", "22907989 373 17676774188703335839", "238 59 18119519096935525770", "2818148 4 17630909242197964812", "35225 105 18124329206988396989", "70251023 43 18341610451421235251" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 51022, 10, -2 }, { 802, 10, -2 }, { 41, 10, -1 }, { 272, 10, -2 }, { 456, 10, -2 }, { 183, 10, -2 }, { -7, 10, -1 }, { -744, 10, -2 }, { -294, 10, -2 }, { -177, 10, -2 }, { 17, 10, -2 }, { -1, 10, -2 }, { -23, 10, -2 }, { 27, 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 { 1078416, 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 { 2862, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 4, 66, 152, 7, 129, 119, 191, 17, 43, 125, 52, 1, 144, 139, 197, 24, 241, 206, 62, 32, 44, 75, 208, 176, 34, 133, 81, 149, 244, 137, 223, 69, 243, 131, 23, 103, 224, 183, 100, 58, 235, 201, 246, 248, 64, 110, 78, 227, 158, 108, 67, 6, 211, 225, 37, 230, 25, 117, 29, 126, 59, 124, 209, 74, 50, 138, 145, 157, 41, 237, 56, 98, 136, 107, 236, 3, 48, 175, 247, 42, 184, 162, 217, 153, 196, 90, 190, 147, 251, 51, 168, 222, 238, 80, 171, 193, 28, 205, 173, 57, 72, 163, 232, 83, 123, 26, 30, 35, 73, 118, 8, 150, 77, 202, 213, 203, 245, 122, 46, 11, 161, 228, 92, 210, 61, 143, 14, 2, 18, 101, 252, 156, 9, 76, 214, 189, 113, 195, 215, 154, 5, 114, 167, 186, 36, 165, 102, 13, 65, 218, 85, 39, 121, 95, 53, 234, 104, 127, 19, 84, 249, 79, 159, 198, 106, 200, 15, 91, 188, 55, 140, 31, 86, 204, 229, 88, 89, 187, 169, 99, 179, 170, 180, 97, 172, 254, 164, 22, 109, 49, 116, 12, 226, 63, 253, 135, 87, 21, 212, 112, 45, 185, 216, 132, 231, 40, 38, 27, 239, 115, 255, 192, 16, 68, 178, 10, 177, 194, 82, 96, 20, 142, 207, 134, 166, 199, 47, 219, 182, 141, 155, 130, 151, 93, 70, 148, 120, 128, 181, 33, 60, 233, 220, 174, 250, 54, 160, 111, 71, 240, 94, 105, 242, 221, 146 } } } } }, 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 { "33", "1 -0.08", "10 -0.01", "11 0.02", "12 0.12", "13 0.1", "14 -0.14", "15 0.12", "16 -0.14", "17 -0.15", "18 0.29", "19 -0.15", "2 -0.29", "20 -0.14", "21 -0.15", "22 0.62", "23 0.57", "24 0.14", "25 0.14", "26 0.54", "27 0.37", "28 0.15", "29 0.37", "3 -0.53", "32 0.15", "33 0.15", "34 0.15", "4 -0.57", "41 0.45", "5 -0.57", "6 -0.49", "7 -0.55", "8 -0.56", "9 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 { 5, 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 { "9", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "1 8 acceptor", "5 1 9 10 11 13 rings", "6 12 14 16 17 19 21 rings", "6 6 9 10 15 20 22 rings" } } }, count { heavy-atom 26, 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 27 } } }