PC-Compounds ::= { { id { id cid 53385433 }, 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 }, element { s, n, n, n, n, c, c, c, c, c, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 13, 13, 14, 15, 16, 16, 17, 17, 17, 18, 18, 19, 20, 21, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 14, 15, 6, 7, 10, 8, 9, 12, 12, 19, 12, 20, 8, 30, 31, 9, 32, 33, 34, 35, 36, 37, 11, 38, 39, 13, 14, 15, 16, 40, 18, 22, 41, 19, 20, 21, 23, 42, 43, 44, 24, 45, 46, 23, 47, 48, 25, 26, 27, 49, 28, 50, 29, 51, 29, 52, 53 }, order { single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, 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, 52, 53 }, conformers { { x { { -6567, 10, -3 }, { -26216, 10, -4 }, { 2181, 10, -4 }, { 21191, 10, -4 }, { 23064, 10, -4 }, { -20142, 10, -4 }, { -18012, 10, -4 }, { -6062, 10, -4 }, { -3868, 10, -4 }, { -39855, 10, -4 }, { -4966, 10, -3 }, { 16131, 10, -4 }, { -54556, 10, -4 }, { -54869, 10, -4 }, { -63519, 10, -4 }, { -51727, 10, -4 }, { 429, 10, -2 }, { -69643, 10, -4 }, { 34665, 10, -4 }, { 3648, 10, -3 }, { 57685, 10, -4 }, { -57789, 10, -4 }, { -66646, 10, -4 }, { 63577, 10, -4 }, { 63331, 10, -4 }, { 69234, 10, -4 }, { 68745, 10, -4 }, { 74647, 10, -4 }, { 74403, 10, -4 }, { -26071, 10, -4 }, { -19651, 10, -4 }, { -17511, 10, -4 }, { -22468, 10, -4 }, { -1793, 10, -4 }, { -6534, 10, -4 }, { -4112, 10, -4 }, { 187, 10, -3 }, { -43172, 10, -4 }, { -40453, 10, -4 }, { -52852, 10, -4 }, { -44813, 10, -4 }, { -76593, 10, -4 }, { 38651, 10, -4 }, { 42026, 10, -4 }, { 62235, 10, -4 }, { 60834, 10, -4 }, { -55537, 10, -4 }, { -71308, 10, -4 }, { 59071, 10, -4 }, { 69471, 10, -4 }, { 68579, 10, -4 }, { 79049, 10, -4 }, { 78622, 10, -4 } }, y { { -1213, 10, -4 }, { -11078, 10, -4 }, { -12894, 10, -4 }, { -947, 10, -3 }, { -15274, 10, -4 }, { -15755, 10, -4 }, { -15312, 10, -4 }, { -10019, 10, -4 }, { -955, 10, -3 }, { -16189, 10, -4 }, { -8149, 10, -4 }, { -12528, 10, -4 }, { 4789, 10, -4 }, { -1252, 10, -3 }, { 9816, 10, -4 }, { 12705, 10, -4 }, { -11835, 10, -4 }, { 22401, 10, -4 }, { -921, 10, -3 }, { -14836, 10, -4 }, { -11453, 10, -4 }, { 2519, 10, -3 }, { 2997, 10, -3 }, { 2547, 10, -4 }, { 10237, 10, -4 }, { 7711, 10, -4 }, { 23093, 10, -4 }, { 20567, 10, -4 }, { 28258, 10, -4 }, { -12588, 10, -4 }, { -26729, 10, -4 }, { -26271, 10, -4 }, { -1176, 10, -3 }, { -14557, 10, -4 }, { 828, 10, -4 }, { 1359, 10, -4 }, { -1364, 10, -3 }, { -15569, 10, -4 }, { -26848, 10, -4 }, { -21837, 10, -4 }, { 9172, 10, -4 }, { 26221, 10, -4 }, { -6852, 10, -4 }, { -17038, 10, -4 }, { -17336, 10, -4 }, { -16605, 10, -4 }, { 3117, 10, -3 }, { 39694, 10, -4 }, { 633, 10, -3 }, { 1832, 10, -4 }, { 29072, 10, -4 }, { 24592, 10, -4 }, { 38266, 10, -4 } }, z { { -20796, 10, -4 }, { 4744, 10, -4 }, { 2238, 10, -4 }, { -10894, 10, -4 }, { 12418, 10, -4 }, { -7775, 10, -4 }, { 16161, 10, -4 }, { -9541, 10, -4 }, { 15193, 10, -4 }, { 6054, 10, -4 }, { -2065, 10, -4 }, { 1205, 10, -4 }, { 1766, 10, -4 }, { -14011, 10, -4 }, { -7717, 10, -4 }, { 13158, 10, -4 }, { -774, 10, -4 }, { -6117, 10, -4 }, { -11531, 10, -4 }, { 11066, 10, -4 }, { -1864, 10, -4 }, { 14778, 10, -4 }, { 5226, 10, -4 }, { -1843, 10, -4 }, { -13477, 10, -4 }, { 9814, 10, -4 }, { -13456, 10, -4 }, { 9836, 10, -4 }, { -1799, 10, -4 }, { -16427, 10, -4 }, { -7997, 10, -4 }, { 16712, 10, -4 }, { 25533, 10, -4 }, { -18569, 10, -4 }, { -11142, 10, -4 }, { 16378, 10, -4 }, { 23591, 10, -4 }, { 16513, 10, -4 }, { 3456, 10, -4 }, { -19113, 10, -4 }, { 20769, 10, -4 }, { -13541, 10, -4 }, { -21341, 10, -4 }, { 20133, 10, -4 }, { 6222, 10, -4 }, { -11046, 10, -4 }, { 23564, 10, -4 }, { 657, 10, -3 }, { -22673, 10, -4 }, { 1895, 10, -3 }, { -22521, 10, -4 }, { 18913, 10, -4 }, { -1783, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "032E98D900000001" }, { 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 { 811176, 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 { 40658, 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 { "10 15 15864072083206918006", "10454371 7 17989210313398889753", "10554248 39 17703515376922442574", "10693767 8 12319191581627784780", "10835480 77 18334575767684495274", "10906281 52 18187939377844829022", "11456790 92 18187358862229541832", "11476731 118 18271806869374741192", "11991303 11 15913034465241271797", "12166972 35 10303813198642527278", "125118 31 18408604773507747120", "12717326 69 12757154563076915192", "12895837 130 18343586235857325687", "1361 4 9582932671644959208", "13627175 4 11815897855531218645", "13668630 136 12751228204119262237", "13690498 29 17488451057412407295", "13782708 43 10087642576711988450", "14251757 52 18411979161586781328", "14930077 153 17988639718456312013", "15082195 135 17775570801959239770", "15131766 46 18127963325706663620", "15183329 4 17989205945126512129", "15276724 80 18261950743741589484", "15350500 55 18337674235039719848", "16994733 274 18410289233579067256", "17686467 74 18188207719549786471", "17913733 40 16226052146104758619", "19958102 18 12463567366037184044", "2026 5 11383294997821401124", "21130935 74 17748826328370779506", "21150785 3 17489304217445727311", "21298829 104 18408326605413540788", "21424621 283 18334579027147980979", "21585481 151 10809608304495480176", "21792934 111 15719938164525768990", "22002106 203 11743570839228988972", "22122407 14 18263936586633098712", "23081809 10 18342167839344665443", "23576562 1 17702373142738027933", "24771293 8 18040998488214771780", "249057 25 17560249016392705130", "255183 313 15864074290799379731", "2748736 6 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10, -2 }, { -11, 10, -2 }, { 2266, 10, -2 }, { -427, 10, -2 }, { -37, 10, -2 }, { 44, 10, -2 }, { -1, 10, 0 }, { 1, 10, -2 }, { -182, 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 { 1257729, 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 { 3204, 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 { 1, 228, 257, 162, 244, 215, 89, 259, 274, 48, 263, 77, 247, 153, 109, 252, 130, 43, 107, 200, 103, 256, 187, 179, 146, 82, 242, 88, 20, 148, 264, 185, 45, 192, 261, 239, 249, 268, 220, 183, 22, 142, 141, 6, 265, 227, 241, 145, 238, 92, 258, 188, 139, 248, 191, 124, 72, 177, 86, 113, 168, 133, 233, 163, 150, 159, 272, 189, 246, 125, 62, 226, 93, 29, 76, 230, 231, 213, 221, 121, 27, 83, 201, 207, 205, 56, 128, 160, 206, 269, 170, 218, 96, 105, 87, 2, 165, 194, 5, 211, 167, 237, 223, 144, 203, 229, 190, 182, 260, 234, 224, 250, 137, 115, 38, 75, 156, 254, 208, 10, 151, 32, 195, 262, 67, 100, 243, 270, 49, 4, 44, 108, 122, 217, 155, 219, 13, 209, 172, 181, 193, 104, 54, 255, 240, 84, 40, 236, 131, 251, 154, 174, 166, 173, 52, 180, 136, 147, 31, 25, 69, 73, 9, 102, 225, 210, 24, 12, 39, 81, 273, 71, 132, 143, 216, 157, 178, 198, 64, 135, 42, 66, 46, 176, 253, 197, 245, 120, 61, 202, 140, 123, 90, 57, 35, 51, 161, 175, 127, 114, 50, 63, 271, 199, 28, 99, 111, 58, 19, 74, 235, 18, 117, 266, 14, 7, 196, 171, 36, 80, 267, 116, 106, 59, 55, 164, 41, 158, 78, 26, 119, 110, 118, 91, 97, 169, 212, 79, 47, 184, 60, 85, 17, 222, 70, 112, 8, 126, 23, 94, 16, 33, 53, 101, 98, 186, 37, 15, 232, 95, 68, 11, 138, 34, 149, 204, 152, 21, 3, 129, 214, 65, 30, 134 } } } } }, 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 { "40", "1 -0.08", "10 0.45", "11 -0.18", "12 0.72", "14 -0.11", "15 0.04", "16 -0.15", "17 -0.14", "18 -0.15", "19 0.16", "2 -0.81", "20 0.16", "21 0.29", "22 -0.15", "23 -0.15", "24 -0.14", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.84", "4 -0.62", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.62", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "6 0.27", "7 0.27", "8 0.37", "9 0.37" } }, { 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 { "8", "1 2 cation", "1 5 acceptor", "4 3 4 5 12 cation", "5 1 11 13 14 15 rings", "6 13 15 16 18 22 23 rings", "6 2 3 6 7 8 9 rings", "6 24 25 26 27 28 29 rings", "6 4 5 12 17 19 20 rings" } } }, count { heavy-atom 29, 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 } } }