PC-Compounds ::= { { id { id cid 51529107 }, 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 }, element { s, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 11, 7, 8, 11, 11, 12, 34, 6, 7, 9, 20, 6, 8, 10, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 13, 35, 36, 14, 37, 38, 15, 16, 17, 39, 18, 40, 19, 41, 19, 42, 43 }, order { 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, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 4, above 6, top 7, bottom 9, below 20, parity clockwise, type tetrahedral }, tetrahedral { center 5, above 6, top 10, bottom 8, below 21, parity counterclockwise, 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 }, conformers { { x { { 11595, 10, -4 }, { 17753, 10, -4 }, { -3731, 10, -4 }, { 21466, 10, -4 }, { 39844, 10, -4 }, { 36618, 10, -4 }, { 13997, 10, -4 }, { 31989, 10, -4 }, { 18286, 10, -4 }, { 54839, 10, -4 }, { 8419, 10, -4 }, { -14945, 10, -4 }, { -24242, 10, -4 }, { -29996, 10, -4 }, { -4205, 10, -3 }, { -2326, 10, -3 }, { -47369, 10, -4 }, { -28577, 10, -4 }, { -40633, 10, -4 }, { 18108, 10, -4 }, { 36783, 10, -4 }, { 40451, 10, -4 }, { 41748, 10, -4 }, { 16394, 10, -4 }, { 3257, 10, -4 }, { 34274, 10, -4 }, { 35211, 10, -4 }, { 21437, 10, -4 }, { 7529, 10, -4 }, { 234, 10, -2 }, { 58472, 10, -4 }, { 60429, 10, -4 }, { 57161, 10, -4 }, { -4877, 10, -4 }, { -11567, 10, -4 }, { -20413, 10, -4 }, { -19015, 10, -4 }, { -32441, 10, -4 }, { -47381, 10, -4 }, { -13881, 10, -4 }, { -56752, 10, -4 }, { -23329, 10, -4 }, { -44771, 10, -4 } }, y { { 27979, 10, -4 }, { 5921, 10, -4 }, { 14308, 10, -4 }, { -17838, 10, -4 }, { -671, 10, -4 }, { -15227, 10, -4 }, { -7743, 10, -4 }, { 9064, 10, -4 }, { -32141, 10, -4 }, { 2004, 10, -4 }, { 154, 10, -2 }, { 23364, 10, -4 }, { 19354, 10, -4 }, { 5506, 10, -4 }, { 3736, 10, -4 }, { -5525, 10, -4 }, { -9066, 10, -4 }, { -18327, 10, -4 }, { -20098, 10, -4 }, { -16541, 10, -4 }, { 89, 10, -3 }, { -17382, 10, -4 }, { -22054, 10, -4 }, { -9223, 10, -4 }, { -9388, 10, -4 }, { 19409, 10, -4 }, { 7955, 10, -4 }, { -34007, 10, -4 }, { -34087, 10, -4 }, { -39353, 10, -4 }, { 597, 10, -4 }, { -4772, 10, -4 }, { 12265, 10, -4 }, { 7032, 10, -4 }, { 33698, 10, -4 }, { 22995, 10, -4 }, { 19897, 10, -4 }, { 26616, 10, -4 }, { 1225, 10, -3 }, { -4293, 10, -4 }, { -10446, 10, -4 }, { -26915, 10, -4 }, { -30066, 10, -4 } }, z { { 9015, 10, -4 }, { -4188, 10, -4 }, { -7842, 10, -4 }, { 1174, 10, -4 }, { 4502, 10, -4 }, { 713, 10, -4 }, { -7623, 10, -4 }, { -4363, 10, -4 }, { -3104, 10, -4 }, { 3513, 10, -4 }, { -1545, 10, -4 }, { -6358, 10, -4 }, { 5069, 10, -4 }, { 339, 10, -3 }, { -3403, 10, -4 }, { 8631, 10, -4 }, { -4953, 10, -4 }, { 7082, 10, -4 }, { 29, 10, -3 }, { 11553, 10, -4 }, { 14934, 10, -4 }, { -9348, 10, -4 }, { 76, 10, -2 }, { -18223, 10, -4 }, { -6376, 10, -4 }, { -1691, 10, -4 }, { -14806, 10, -4 }, { -13427, 10, -4 }, { -2442, 10, -4 }, { 3356, 10, -4 }, { -6723, 10, -4 }, { 10051, 10, -4 }, { 6552, 10, -4 }, { -14813, 10, -4 }, { -5144, 10, -4 }, { -1586, 10, -3 }, { 14697, 10, -4 }, { 5764, 10, -4 }, { -7549, 10, -4 }, { 13982, 10, -4 }, { -10246, 10, -4 }, { 11163, 10, -4 }, { -918, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "0312459300000001" }, { 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 { 492501, 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 { 20297, 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 18342736329668183568", "10616163 171 18410579469935665927", "12506688 2 18412267203136178816", "12553582 1 18264230087285785125", "12596599 1 17915759581898134818", "12596602 18 16773793735778118906", "12633257 1 18271538536918081249", "12839892 36 18337095784143009394", "13140716 1 18124878125036002226", "13402501 40 18408040736199788291", "13911882 115 18202008711765172694", "14081887 123 18269266872769700336", "14251745 187 18335137600513533242", "14787075 74 18408324410848477472", "14790565 3 18265903638984789532", "15196674 1 18410012096113188586", "15352361 1 18409448102714692995", "17834072 14 18334857216590513939", "19141452 34 18337394825446412873", "200 152 18272928341227212541", "20028762 73 17987513887126846774", "20261772 1 18059851800742008670", "20645477 70 18189614011457911889", "21673915 165 18410855447538938374", "23402539 116 18259699012478250566", "23559900 14 18337944696981987297", "2871803 45 18334293158408955734", "339767 52 18335690655004995187", "463206 1 18052818337008777671", "474229 33 18410291437192552302", "4921388 177 16009039435986404211", "5104073 3 18269832026310201274", "9709674 26 18337115553260222567" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 3849, 10, -1 }, { 979, 10, -2 }, { 323, 10, -2 }, { 89, 10, -2 }, { 52, 10, -2 }, { 26, 10, -2 }, { -4, 10, -2 }, { 337, 10, -2 }, { -43, 10, -2 }, { 12, 10, -2 }, { -17, 10, -2 }, { -12, 10, -2 }, { -15, 10, -2 }, { 36, 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 { 773874, 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 { 2275, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 24, 13, 12, 37, 41, 115, 174, 194, 63, 196, 113, 197, 134, 129, 116, 132, 36, 17, 9, 42, 151, 56, 8, 70, 29, 175, 51, 96, 181, 112, 22, 78, 143, 28, 75, 136, 170, 81, 90, 83, 71, 7, 102, 57, 160, 137, 126, 152, 25, 97, 21, 114, 67, 161, 99, 16, 58, 173, 39, 14, 45, 127, 84, 163, 119, 79, 199, 145, 200, 59, 188, 19, 138, 72, 11, 91, 195, 172, 121, 66, 139, 198, 50, 179, 34, 130, 190, 54, 150, 169, 180, 186, 74, 31, 147, 48, 146, 69, 171, 47, 118, 85, 111, 104, 154, 192, 68, 76, 189, 15, 122, 2, 100, 98, 153, 64, 168, 131, 49, 157, 125, 20, 193, 144, 149, 203, 142, 123, 204, 55, 166, 106, 10, 178, 108, 6, 176, 140, 43, 185, 124, 73, 182, 184, 33, 159, 38, 77, 162, 165, 107, 40, 110, 44, 65, 105, 88, 95, 158, 60, 101, 53, 191, 27, 4, 93, 155, 82, 5, 61, 201, 133, 164, 46, 62, 117, 128, 26, 92, 187, 141, 52, 183, 87, 177, 35, 89, 120, 167, 109, 202, 32, 148, 86, 3, 80, 94, 30, 156, 103, 18, 23, 135 } } } } }, 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 { "20", "1 -0.38", "11 0.5", "12 0.3", "13 0.14", "14 -0.14", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.66", "3 -0.73", "34 0.37", "39 0.15", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "7 0.3", "8 0.3" } }, { 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 { 62, 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 { "4", "1 1 acceptor", "1 3 donor", "6 14 15 16 17 18 19 rings", "6 2 4 5 6 7 8 rings" } } }, count { heavy-atom 19, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }