PC-Compounds ::= { { id { id cid 57863852 }, 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 }, element { 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 17, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 26, 26, 26 }, aid2 { 14, 15, 12, 17, 18, 25, 26, 8, 9, 12, 10, 11, 13, 16, 18, 10, 27, 28, 11, 29, 30, 31, 32, 33, 34, 14, 35, 36, 37, 38, 39, 16, 40, 41, 17, 20, 19, 21, 22, 42, 43, 44, 23, 45, 24, 46, 25, 47, 25, 48, 49, 50, 51 }, order { single, single, double, 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, single, single, double, single, single, double, single, single, single, single, single, single, double, single, double, 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, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { 2979, 10, -3 }, { 54639, 10, -4 }, { -9815, 10, -4 }, { -58089, 10, -4 }, { 34533, 10, -4 }, { 16387, 10, -4 }, { -2146, 10, -4 }, { 20772, 10, -4 }, { 39556, 10, -4 }, { 11387, 10, -4 }, { 2983, 10, -3 }, { 43084, 10, -4 }, { 7195, 10, -4 }, { 37546, 10, -4 }, { 19114, 10, -4 }, { 6581, 10, -4 }, { 1962, 10, -4 }, { -1159, 10, -3 }, { -2354, 10, -3 }, { 6771, 10, -4 }, { -26355, 10, -4 }, { -32333, 10, -4 }, { -37959, 10, -4 }, { -43938, 10, -4 }, { -46751, 10, -4 }, { -66633, 10, -4 }, { 20949, 10, -4 }, { 16855, 10, -4 }, { 49375, 10, -4 }, { 40899, 10, -4 }, { 10327, 10, -4 }, { 1476, 10, -4 }, { 33592, 10, -4 }, { 29559, 10, -4 }, { 10702, 10, -4 }, { -2715, 10, -4 }, { 6089, 10, -4 }, { 31017, 10, -4 }, { 45957, 10, -4 }, { 24716, 10, -4 }, { 16226, 10, -4 }, { 10025, 10, -4 }, { -106, 10, -3 }, { 15257, 10, -4 }, { -19645, 10, -4 }, { -30488, 10, -4 }, { -401, 10, -2 }, { -50331, 10, -4 }, { -75148, 10, -4 }, { -61647, 10, -4 }, { -70667, 10, -4 } }, y { { 16568, 10, -4 }, { -2429, 10, -4 }, { 22341, 10, -4 }, { -15309, 10, -4 }, { -10732, 10, -4 }, { -3288, 10, -3 }, { 17199, 10, -4 }, { -8828, 10, -4 }, { -24398, 10, -4 }, { -19262, 10, -4 }, { -34501, 10, -4 }, { -573, 10, -4 }, { -42783, 10, -4 }, { 1345, 10, -3 }, { 30391, 10, -4 }, { 25767, 10, -4 }, { 28915, 10, -4 }, { 1555, 10, -3 }, { 7605, 10, -4 }, { 37323, 10, -4 }, { 23, 10, -3 }, { 7274, 10, -4 }, { -7478, 10, -4 }, { -435, 10, -4 }, { -7811, 10, -4 }, { -15193, 10, -4 }, { -9738, 10, -4 }, { 1028, 10, -4 }, { -25399, 10, -4 }, { -26314, 10, -4 }, { -17378, 10, -4 }, { -18059, 10, -4 }, { -44594, 10, -4 }, { -33226, 10, -4 }, { -52935, 10, -4 }, { -41843, 10, -4 }, { -41753, 10, -4 }, { 15129, 10, -4 }, { 20376, 10, -4 }, { 37476, 10, -4 }, { 35692, 10, -4 }, { 47089, 10, -4 }, { 39014, 10, -4 }, { 32561, 10, -4 }, { 331, 10, -4 }, { 12882, 10, -4 }, { -13202, 10, -4 }, { -24, 10, -3 }, { -21693, 10, -4 }, { -19407, 10, -4 }, { -519, 10, -3 } }, z { { 15923, 10, -4 }, { 4159, 10, -4 }, { -10174, 10, -4 }, { 4204, 10, -4 }, { -3986, 10, -4 }, { -497, 10, -3 }, { 10471, 10, -4 }, { -8664, 10, -4 }, { -532, 10, -3 }, { -2575, 10, -4 }, { 754, 10, -4 }, { 26, 10, -3 }, { 624, 10, -4 }, { -2, 10, -4 }, { 11173, 10, -4 }, { 4265, 10, -4 }, { -8273, 10, -4 }, { 1488, 10, -4 }, { 2183, 10, -4 }, { -19287, 10, -4 }, { 13683, 10, -4 }, { -8641, 10, -4 }, { 1436, 10, -3 }, { -7965, 10, -4 }, { 3535, 10, -4 }, { -7224, 10, -4 }, { -19593, 10, -4 }, { -6311, 10, -4 }, { -582, 10, -4 }, { -16038, 10, -4 }, { 8194, 10, -4 }, { -7115, 10, -4 }, { -1299, 10, -4 }, { 11659, 10, -4 }, { -154, 10, -3 }, { -3955, 10, -4 }, { 11479, 10, -4 }, { -8583, 10, -4 }, { -1182, 10, -4 }, { 4986, 10, -4 }, { 20313, 10, -4 }, { -15571, 10, -4 }, { -26744, 10, -4 }, { -24293, 10, -4 }, { 22239, 10, -4 }, { -17769, 10, -4 }, { 23344, 10, -4 }, { -16726, 10, -4 }, { -4958, 10, -4 }, { -16019, 10, -4 }, { -9131, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0372EEAC0000000B" }, { 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 { 56955, 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 { 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 { "10316853 100 18266461086552263675", "10764073 3 16102525046618485368", "114674 6 18410855486056572354", "12403259 226 18194403290877498638", "12596602 18 16845576443329542689", "13402501 40 18408886252178136090", "13533116 47 18059294391612994753", "13544653 18 18412269402159460305", "1361 2 18339077215396120219", "14863182 85 18266741474680786664", "15110567 62 18412545426827966691", "17138139 8 16767576156805906415", "17492 54 17969805131738708740", "17492 89 18123469376248730598", "1813 80 18259705609707019837", "19930381 70 18339081484430218475", "20028762 73 18059855112141078238", "20645477 70 18262512731749248433", "20764821 26 18049448346300689991", "20775530 9 18119263765509440498", "21033650 10 16589149308052355893", "21197605 99 17984139546012727959", "21285901 2 18040425603654075261", "23559900 14 18191300468995174268", "338550 245 18051128391625462983", "345986 75 17560802100083087001", "3737641 26 18128266592708870686", "373842 8 17616536594026226619", "38695281 34 17757000265225927332", "445580 102 18124876755395225958", "46194498 28 17896035606680857125", "463206 1 18128251397278250791", "5283384 97 18342731953645278151", "5309563 4 18341050731119157536", "6443956 14 18412547621625255521", "66674814 147 17691365983319151199", "86090 222 18341612650623690010", "9795274 37 17976818684257055002" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 50637, 10, -2 }, { 1117, 10, -2 }, { 497, 10, -2 }, { 134, 10, -2 }, { 1303, 10, -2 }, { 181, 10, -2 }, { 6, 10, -2 }, { 687, 10, -2 }, { 21, 10, -2 }, { -442, 10, -2 }, { -105, 10, -2 }, { 22, 10, -2 }, { -96, 10, -2 }, { 96, 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 { 1049607, 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 { 2931, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 11, 43, 77, 46, 14, 37, 67, 50, 75, 18, 17, 92, 85, 38, 35, 68, 34, 40, 6, 29, 26, 30, 41, 76, 59, 112, 45, 58, 79, 24, 49, 39, 10, 57, 96, 63, 7, 3, 108, 60, 88, 114, 23, 104, 70, 61, 16, 54, 25, 20, 52, 74, 44, 93, 1, 9, 97, 109, 83, 90, 91, 65, 103, 71, 31, 100, 62, 82, 72, 28, 89, 12, 13, 55, 22, 113, 42, 36, 27, 78, 116, 106, 101, 73, 94, 110, 33, 47, 32, 5, 51, 21, 4, 80, 111, 53, 84, 2, 117, 48, 95, 56, 98, 102, 105, 69, 8, 81, 86, 87, 115, 99, 15, 64, 66, 19, 107 } } } } }, 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 { "30", "1 -0.46", "10 0.27", "11 0.27", "12 0.57", "13 0.27", "14 0.29", "15 0.41", "16 0.05", "17 -0.04", "18 0.43", "19 0.05", "2 -0.57", "20 0.18", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.08", "26 0.28", "3 -0.28", "4 -0.36", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.66", "6 -0.81", "7 -0.57", "8 0.3", "9 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 { 82, 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 { "6", "1 2 acceptor", "1 4 acceptor", "1 6 cation", "5 3 7 16 17 18 rings", "6 19 21 22 23 24 25 rings", "6 5 6 8 9 10 11 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 1 } } }