PC-Compounds ::= { { id { id cid 70679494 }, 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 }, element { si, o, o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 3, 4, 4, 5, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 2, 9, 13, 14, 10, 11, 50, 21, 27, 22, 23, 21, 22, 12, 22, 49, 16, 17, 18, 11, 19, 28, 12, 29, 15, 30, 31, 32, 33, 34, 35, 36, 20, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 20, 21, 48, 24, 25, 26, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, order { single, single, single, single, single, single, single, single, single, single, single, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 2, top 19, bottom 11, below 28, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 3, top 12, bottom 10, below 29, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 8, top 11, bottom 15, below 30, 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, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, conformers { { x { { 12615, 10, -4 }, { 12016, 10, -4 }, { 8847, 10, -4 }, { 37868, 10, -4 }, { -32252, 10, -4 }, { 35483, 10, -4 }, { -35342, 10, -4 }, { -14668, 10, -4 }, { 1328, 10, -3 }, { 15602, 10, -4 }, { 3913, 10, -4 }, { -7155, 10, -4 }, { -2833, 10, -4 }, { 27601, 10, -4 }, { -1641, 10, -4 }, { 712, 10, -4 }, { 25804, 10, -4 }, { 13891, 10, -4 }, { 19002, 10, -4 }, { 11427, 10, -4 }, { 31644, 10, -4 }, { -28101, 10, -4 }, { -46086, 10, -4 }, { -54526, 10, -4 }, { -4865, 10, -3 }, { -48897, 10, -4 }, { 50445, 10, -4 }, { 24511, 10, -4 }, { -89, 10, -3 }, { -14088, 10, -4 }, { -1648, 10, -4 }, { -489, 10, -3 }, { -11604, 10, -4 }, { 28207, 10, -4 }, { 27016, 10, -4 }, { 36843, 10, -4 }, { -43, 10, -4 }, { -8994, 10, -4 }, { 1062, 10, -4 }, { -165, 10, -4 }, { -8508, 10, -4 }, { 26201, 10, -4 }, { 25849, 10, -4 }, { 35086, 10, -4 }, { 1436, 10, -3 }, { 5076, 10, -4 }, { 22772, 10, -4 }, { 14477, 10, -4 }, { -9802, 10, -4 }, { 15165, 10, -4 }, { -64865, 10, -4 }, { -50596, 10, -4 }, { -5521, 10, -3 }, { -59085, 10, -4 }, { -46192, 10, -4 }, { -42241, 10, -4 }, { -58488, 10, -4 }, { -49602, 10, -4 }, { -41094, 10, -4 }, { 54354, 10, -4 }, { 57549, 10, -4 }, { 49103, 10, -4 } }, y { { 1836, 10, -3 }, { 3928, 10, -4 }, { -20488, 10, -4 }, { -5909, 10, -4 }, { 146, 10, -4 }, { -25321, 10, -4 }, { -13189, 10, -4 }, { -11191, 10, -4 }, { 33097, 10, -4 }, { -8216, 10, -4 }, { -12381, 10, -4 }, { -20028, 10, -4 }, { 20065, 10, -4 }, { 19028, 10, -4 }, { -31995, 10, -4 }, { 33356, 10, -4 }, { 32209, 10, -4 }, { 46254, 10, -4 }, { -18544, 10, -4 }, { -29257, 10, -4 }, { -1725, 10, -3 }, { -8537, 10, -4 }, { 3822, 10, -4 }, { -8826, 10, -4 }, { 13414, 10, -4 }, { 10681, 10, -4 }, { -3229, 10, -4 }, { -6843, 10, -4 }, { -4055, 10, -4 }, { -24145, 10, -4 }, { 1503, 10, -3 }, { 3056, 10, -3 }, { 1603, 10, -3 }, { 28646, 10, -4 }, { 11237, 10, -4 }, { 17572, 10, -4 }, { -40433, 10, -4 }, { -35289, 10, -4 }, { 41842, 10, -4 }, { 24249, 10, -4 }, { 34351, 10, -4 }, { 40679, 10, -4 }, { 23049, 10, -4 }, { 32389, 10, -4 }, { 54864, 10, -4 }, { 47739, 10, -4 }, { 46812, 10, -4 }, { -36648, 10, -4 }, { -6643, 10, -4 }, { -15118, 10, -4 }, { -6231, 10, -4 }, { -15239, 10, -4 }, { -1495, 10, -3 }, { 16709, 10, -4 }, { 8672, 10, -4 }, { 22271, 10, -4 }, { 15985, 10, -4 }, { 39, 10, -2 }, { 18015, 10, -4 }, { 6124, 10, -4 }, { -11263, 10, -4 }, { -2047, 10, -4 } }, z { { -8776, 10, -4 }, { -324, 10, -4 }, { -26741, 10, -4 }, { 6682, 10, -4 }, { 8151, 10, -4 }, { 19068, 10, -4 }, { -10291, 10, -4 }, { 45, 10, -4 }, { 2894, 10, -4 }, { -693, 10, -3 }, { -16058, 10, -4 }, { -8594, 10, -4 }, { -19428, 10, -4 }, { -20126, 10, -4 }, { -679, 10, -4 }, { 11873, 10, -4 }, { 11899, 10, -4 }, { -5177, 10, -4 }, { 344, 10, -3 }, { 6192, 10, -4 }, { 10763, 10, -4 }, { -1549, 10, -4 }, { 7735, 10, -4 }, { 9248, 10, -4 }, { 19338, 10, -4 }, { -5627, 10, -4 }, { 12971, 10, -4 }, { -1321, 10, -3 }, { -21043, 10, -4 }, { -16044, 10, -4 }, { -29063, 10, -4 }, { -21689, 10, -4 }, { -1429, 10, -3 }, { -25291, 10, -4 }, { -27785, 10, -4 }, { -1446, 10, -3 }, { -751, 10, -3 }, { 6764, 10, -4 }, { 18809, 10, -4 }, { 17926, 10, -4 }, { 602, 10, -3 }, { 18853, 10, -4 }, { 17935, 10, -4 }, { 6064, 10, -4 }, { 1609, 10, -4 }, { -11504, 10, -4 }, { -11572, 10, -4 }, { 13551, 10, -4 }, { 7714, 10, -4 }, { -31822, 10, -4 }, { 11824, 10, -4 }, { 17222, 10, -4 }, { 222, 10, -4 }, { 19683, 10, -4 }, { 2891, 10, -3 }, { 18539, 10, -4 }, { -5262, 10, -4 }, { -14167, 10, -4 }, { -7978, 10, -4 }, { 8877, 10, -4 }, { 10805, 10, -4 }, { 23765, 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 "04367BC600000001" }, { 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 { 630653, 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 { 40596, 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 { "10006869 2 18124294048734356170", "10162869 55 18341606007311043693", "10675989 125 16317503737566604413", "1100329 8 18337109089882750154", "11456790 92 17824825530429763545", "12422481 6 18335973182364893904", "12633257 1 18335137596487870031", "12788726 201 18045505214457286882", "13140716 1 18263361567394268682", "13583140 156 18260829281348456875", "13965767 371 17699288759593683003", "14020679 6 17895749737841632010", "14466204 15 18410006594434032553", "14790565 3 17973723872837689508", "14955137 171 18409456873064928458", "15081414 286 18341899537011052354", "15238133 3 17970928664944153319", "15420108 30 18130499859406403540", "15475509 8 18201174186887262158", "15475509 84 17830721063778715442", "1601671 61 18272091582681900062", "17974551 9 17969506085480948202", "17980427 23 18059561512560997743", "20723712 36 18342175561864337414", "20739085 24 18336829676237744474", "2132832 1 17984957522850366431", "21421861 104 18120682174238181089", "21524375 3 17909834571655354717", "23419403 2 18116971343715929708", "23558518 356 17472426924549582286", "3052486 1 17904783080187633182", "3380486 145 18122605177241273295", "345986 75 17606661540451122658", "392239 28 18270095969373107152", "474 4 18341896303349201451", "5252454 2 18117853306987016725", "56638632 10 18057017285504329112", "57307002 182 18269574826931740041", "58260988 114 16884690217101334730", "5895379 119 17559697069649311849", "5939293 188 18412832377850783783", "81228 2 17542234462546500911" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 53366, 10, -2 }, { 872, 10, -2 }, { 499, 10, -2 }, { 194, 10, -2 }, { 1174, 10, -2 }, { 303, 10, -2 }, { 51, 10, -2 }, { -9, 10, -2 }, { -474, 10, -2 }, { -413, 10, -2 }, { -48, 10, -2 }, { -64, 10, -2 }, { 7, 10, -2 }, { -15, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1057526, 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 { 3234, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 8, 18, 20, 29, 30, 9, 17, 28, 31, 22, 25, 15, 27, 16, 19, 33, 26, 21, 13, 14, 10, 11, 24, 4, 7, 2, 32, 5, 3, 12, 23, 6 } } } } }, 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 { "24", "1 0.54", "10 0.42", "11 0.28", "12 0.3", "13 -0.08", "14 -0.08", "15 0.14", "19 -0.12", "2 -0.58", "20 -0.29", "21 0.71", "22 0.78", "23 0.28", "27 0.28", "3 -0.68", "4 -0.43", "48 0.15", "49 0.37", "5 -0.43", "50 0.4", "6 -0.57", "7 -0.57", "8 -0.73", "9 -0.08" } }, { 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 { 98, 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 { "8", "1 3 acceptor", "1 3 donor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "4 23 24 25 26 hydrophobe", "4 9 16 17 18 hydrophobe", "6 10 11 12 15 19 20 rings" } } }, count { heavy-atom 27, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }