PC-Compounds ::= { { id { id cid 71378753 }, 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 }, element { cl, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 13, 13, 14, 15, 15, 15, 16, 16, 16, 17, 17 }, aid2 { 18, 14, 18, 11, 12, 6, 7, 11, 12, 8, 19, 20, 9, 21, 22, 13, 14, 10, 23, 15, 16, 17, 24, 25, 26, 27, 28, 29, 30, 31, 18, 32 }, order { single, single, double, triple, triple, single, single, single, single, single, single, single, single, single, single, single, double, double, 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 }, conformers { { x { { -58312, 10, -4 }, { -3784, 10, -3 }, { 9704, 10, -4 }, { 3955, 10, -4 }, { 8456, 10, -4 }, { -2775, 10, -4 }, { 21966, 10, -4 }, { -16829, 10, -4 }, { 34243, 10, -4 }, { 44489, 10, -4 }, { 9134, 10, -4 }, { 5905, 10, -4 }, { -21723, 10, -4 }, { -25212, 10, -4 }, { 55805, 10, -4 }, { 45948, 10, -4 }, { -34664, 10, -4 }, { -42249, 10, -4 }, { -2904, 10, -4 }, { -38, 10, -3 }, { 21671, 10, -4 }, { 22951, 10, -4 }, { 34565, 10, -4 }, { -15588, 10, -4 }, { -22007, 10, -4 }, { 65284, 10, -4 }, { 54477, 10, -4 }, { 56569, 10, -4 }, { 47086, 10, -4 }, { 3745, 10, -3 }, { 54865, 10, -4 }, { -38575, 10, -4 } }, y { { 3247, 10, -4 }, { -9389, 10, -4 }, { 16421, 10, -4 }, { -26502, 10, -4 }, { -343, 10, -3 }, { -616, 10, -4 }, { -431, 10, -3 }, { 902, 10, -4 }, { -5977, 10, -4 }, { 2618, 10, -4 }, { 7712, 10, -4 }, { -16373, 10, -4 }, { 13338, 10, -4 }, { -10052, 10, -4 }, { -677, 10, -4 }, { 15803, 10, -4 }, { 14422, 10, -4 }, { 2864, 10, -4 }, { -8636, 10, -4 }, { 8528, 10, -4 }, { -12914, 10, -4 }, { 4462, 10, -4 }, { -15318, 10, -4 }, { 22261, 10, -4 }, { -20016, 10, -4 }, { -1003, 10, -4 }, { -10372, 10, -4 }, { 6932, 10, -4 }, { 23855, 10, -4 }, { 18447, 10, -4 }, { 15682, 10, -4 }, { 24082, 10, -4 } }, z { { 8009, 10, -4 }, { -1635, 10, -4 }, { 1471, 10, -3 }, { 9393, 10, -4 }, { -2709, 10, -4 }, { -13183, 10, -4 }, { -10484, 10, -4 }, { -7729, 10, -4 }, { -1837, 10, -4 }, { -251, 10, -4 }, { 7057, 10, -4 }, { 4069, 10, -4 }, { -3887, 10, -4 }, { -6416, 10, -4 }, { 9121, 10, -4 }, { -7308, 10, -4 }, { 1081, 10, -4 }, { 1999, 10, -4 }, { -20709, 10, -4 }, { -18809, 10, -4 }, { -17324, 10, -4 }, { -16958, 10, -4 }, { 3759, 10, -4 }, { -4765, 10, -4 }, { -9293, 10, -4 }, { 3649, 10, -4 }, { 14036, 10, -4 }, { 16957, 10, -4 }, { 32, 10, -4 }, { -13618, 10, -4 }, { -13664, 10, -4 }, { 4094, 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 "0441274100000003" }, { 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 { 336321, 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 { 30447, 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 { "10366900 7 18410285931028667851", "12236239 1 17095244722208194773", "12592029 89 17676202430093731026", "14341114 328 18411986866283486724", "14787075 74 18340487858422361044", "15209289 33 18410007775481694331", "15295992 7 18269836578674951872", "1601671 61 17561366166886383480", "17349148 13 10809344438346151557", "18186145 218 18335980879299346278", "18222031 100 8214141854787004630", "18785283 64 18055629770712926944", "19784866 9 18337105666424641090", "200 152 14201116817093837885", "21682296 61 14057821787604932184", "22079108 93 18408886264909797118", "22224240 67 18186521025161744627", "23402539 116 18336539495087492406", "23558518 356 17909818070180162727", "23559900 14 18342177740088002950", "4340502 62 18261398827490540443", "465052 167 16008757900516355346", "474229 33 18259987089020486611", "5104073 3 18043817485614798289", "69090 78 17676202503092207318", "9971528 1 10231745665627893510" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 35736, 10, -2 }, { 1115, 10, -2 }, { 173, 10, -2 }, { 113, 10, -2 }, { 17, 10, -2 }, { 48, 10, -2 }, { -3, 10, -2 }, { -273, 10, -2 }, { -21, 10, -1 }, { 19, 10, -2 }, { -38, 10, -2 }, { 3, 10, -1 }, { -7, 10, -2 }, { -34, 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 { 720399, 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 { 206, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 3, 87, 128, 114, 42, 107, 82, 125, 126, 62, 29, 95, 98, 12, 1, 106, 99, 34, 60, 14, 115, 50, 111, 47, 108, 70, 41, 122, 116, 45, 84, 13, 55, 80, 71, 124, 33, 121, 28, 79, 46, 112, 31, 52, 53, 2, 97, 69, 81, 83, 94, 63, 72, 90, 54, 113, 102, 73, 110, 89, 20, 105, 64, 65, 49, 36, 78, 100, 67, 16, 61, 18, 37, 85, 104, 39, 109, 86, 76, 77, 123, 40, 93, 26, 56, 19, 117, 17, 101, 59, 120, 127, 30, 21, 58, 91, 44, 27, 74, 119, 92, 48, 66, 23, 43, 96, 68, 8, 25, 129, 9, 88, 15, 75, 51, 35, 4, 118, 32, 38, 11, 103, 6, 7, 5, 24, 22, 57, 10 } } } } }, 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 { "22", "1 -0.18", "10 -0.28", "11 0.36", "12 0.36", "13 -0.15", "14 0.16", "15 0.14", "16 0.14", "17 -0.15", "18 0.49", "2 -0.62", "23 0.15", "24 0.15", "25 0.15", "3 -0.56", "32 0.15", "4 -0.56", "5 0.4", "6 0.14", "7 0.14", "8 -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 { 4, 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 { "6", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 10 15 16 hydrophobe", "4 5 6 7 9 hydrophobe", "6 2 8 13 14 17 18 rings" } } }, count { heavy-atom 18, 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 1 } } }