PC-Compounds ::= { { id { id cid 70853646 }, 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 }, element { cl, f, o, o, o, 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, 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, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 22, 24, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 30, 30 }, aid2 { 29, 31, 14, 15, 10, 17, 19, 26, 10, 11, 12, 23, 25, 48, 21, 24, 23, 24, 13, 32, 14, 33, 34, 15, 35, 36, 16, 37, 38, 39, 40, 41, 42, 43, 44, 45, 18, 19, 20, 46, 22, 21, 23, 22, 47, 49, 27, 28, 50, 51, 52, 29, 53, 30, 54, 31, 31, 55 }, order { single, single, single, single, 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, double, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, double, single, single } }, stereo { tetrahedral { center 10, above 4, top 6, bottom 13, below 32, parity any, 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 }, conformers { { x { { 61553, 10, -4 }, { 71913, 10, -4 }, { -64039, 10, -4 }, { -25865, 10, -4 }, { -3543, 10, -3 }, { -38341, 10, -4 }, { 24748, 10, -4 }, { 9139, 10, -4 }, { 27978, 10, -4 }, { -25383, 10, -4 }, { -49302, 10, -4 }, { -39972, 10, -4 }, { -21503, 10, -4 }, { -62718, 10, -4 }, { -53606, 10, -4 }, { -20689, 10, -4 }, { -17236, 10, -4 }, { -3509, 10, -4 }, { -22029, 10, -4 }, { 5413, 10, -4 }, { 694, 10, -4 }, { -13091, 10, -4 }, { 19243, 10, -4 }, { 22319, 10, -4 }, { 36706, 10, -4 }, { -4184, 10, -3 }, { 42529, 10, -4 }, { 42769, 10, -4 }, { 54414, 10, -4 }, { 54656, 10, -4 }, { 60478, 10, -4 }, { -17669, 10, -4 }, { -48655, 10, -4 }, { -49273, 10, -4 }, { -39178, 10, -4 }, { -32182, 10, -4 }, { -28376, 10, -4 }, { -11726, 10, -4 }, { -63892, 10, -4 }, { -70905, 10, -4 }, { -55078, 10, -4 }, { -54465, 10, -4 }, { -13921, 10, -4 }, { -16846, 10, -4 }, { -305, 10, -2 }, { 92, 10, -4 }, { -17028, 10, -4 }, { 20196, 10, -4 }, { 29069, 10, -4 }, { -52489, 10, -4 }, { -4074, 10, -3 }, { -37705, 10, -4 }, { 37809, 10, -4 }, { 38347, 10, -4 }, { 59381, 10, -4 } }, y { { -8451, 10, -4 }, { -24369, 10, -4 }, { -12157, 10, -4 }, { -199, 10, -3 }, { 22347, 10, -4 }, { -18399, 10, -4 }, { 2323, 10, -4 }, { 38013, 10, -4 }, { 24033, 10, -4 }, { -14653, 10, -4 }, { -13859, 10, -4 }, { -12837, 10, -4 }, { -25269, 10, -4 }, { -17767, 10, -4 }, { -1678, 10, -3 }, { -39249, 10, -4 }, { 7916, 10, -4 }, { 5812, 10, -4 }, { 2007, 10, -3 }, { 1594, 10, -3 }, { 28258, 10, -4 }, { 30092, 10, -4 }, { 14479, 10, -4 }, { 35371, 10, -4 }, { -4439, 10, -4 }, { 28046, 10, -4 }, { -3238, 10, -4 }, { -12353, 10, -4 }, { -9954, 10, -4 }, { -19068, 10, -4 }, { -17869, 10, -4 }, { -1472, 10, -3 }, { -18348, 10, -4 }, { -2948, 10, -4 }, { -1898, 10, -4 }, { -1668, 10, -3 }, { -25257, 10, -4 }, { -22701, 10, -4 }, { -28658, 10, -4 }, { -13866, 10, -4 }, { -12155, 10, -4 }, { -27639, 10, -4 }, { -39446, 10, -4 }, { -46287, 10, -4 }, { -42894, 10, -4 }, { -3723, 10, -4 }, { 39544, 10, -4 }, { -1018, 10, -4 }, { 43268, 10, -4 }, { 29112, 10, -4 }, { 21512, 10, -4 }, { 37945, 10, -4 }, { 2792, 10, -4 }, { -1337, 10, -3 }, { -25226, 10, -4 } }, z { { 2566, 10, -3 }, { 2909, 10, -4 }, { 13008, 10, -4 }, { -984, 10, -3 }, { -312, 10, -4 }, { 2482, 10, -4 }, { -8309, 10, -4 }, { 5671, 10, -4 }, { 163, 10, -4 }, { -3142, 10, -4 }, { -6191, 10, -4 }, { 15985, 10, -4 }, { -13577, 10, -4 }, { -59, 10, -4 }, { 21593, 10, -4 }, { -7554, 10, -4 }, { -6004, 10, -4 }, { -6862, 10, -4 }, { -1247, 10, -4 }, { -2933, 10, -4 }, { 1886, 10, -4 }, { 264, 10, -3 }, { -3542, 10, -4 }, { 4604, 10, -4 }, { -5418, 10, -4 }, { -11707, 10, -4 }, { 7201, 10, -4 }, { -15172, 10, -4 }, { 10066, 10, -4 }, { -12308, 10, -4 }, { 311, 10, -4 }, { 469, 10, -3 }, { -16155, 10, -4 }, { -7331, 10, -4 }, { 1576, 10, -3 }, { 22669, 10, -4 }, { -22119, 10, -4 }, { -17832, 10, -4 }, { 494, 10, -4 }, { -6192, 10, -4 }, { 31405, 10, -4 }, { 22882, 10, -4 }, { 1048, 10, -4 }, { -15009, 10, -4 }, { -4358, 10, -4 }, { -10601, 10, -4 }, { 635, 10, -3 }, { -1676, 10, -3 }, { 767, 10, -3 }, { -9466, 10, -4 }, { -2042, 10, -3 }, { -13879, 10, -4 }, { 14923, 10, -4 }, { -2505, 10, -3 }, { -19902, 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 "0439240E00000001" }, { 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 { 1106857, 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 { 61072, 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 { "11135609 12 18410006671875832512", "11135926 11 18050841414822429444", "12107183 9 18272102625385878595", "12422481 6 18059870458243394543", "12633257 1 18129391543275168375", "12760667 363 18407761447857270827", "13540713 4 18336812174283287501", "13690498 29 18260833682945935940", "13782708 43 18186801396168141261", "14347424 109 18271534190543085537", "14705955 166 17274827896159171450", "14725015 67 18408884040565539987", "14844126 61 18339355267225789138", "15042514 8 18339927013024501172", "15475509 84 17845951692083780681", "16112460 7 18271536401955169322", "17980427 23 12823002132209335768", "19611394 137 18341601639208050218", "20775530 9 18261667155951893620", "21279426 13 18334287687528027725", "21421861 104 18267304416423789264", "23559900 14 18339350946420604773", "3383291 50 18341604894197615743", "3882209 13 17336989018143816462", "50009960 94 17974263706886889874", "5104073 3 18342738520265671832", "513202 73 18261117391938584249", "5372103 7 12822467671386373891", "5486654 36 18336271166947951105", "56633871 153 18270965755821786639", "6201320 77 17315385616249252971", "8863177 126 18042414706056607883", "9896288 288 17983018851647881208" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 59503, 10, -2 }, { 1602, 10, -2 }, { 465, 10, -2 }, { 158, 10, -2 }, { 895, 10, -2 }, { 25, 10, -1 }, { 82, 10, -2 }, { -1504, 10, -2 }, { 546, 10, -2 }, { -156, 10, -2 }, { -36, 10, -2 }, { 42, 10, -2 }, { -93, 10, -2 }, { 118, 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 { 1272292, 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 { 3317, 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, 192, 78, 162, 151, 24, 196, 77, 197, 166, 172, 41, 145, 28, 140, 170, 47, 66, 199, 51, 119, 22, 136, 173, 100, 11, 160, 61, 126, 29, 25, 102, 168, 53, 156, 68, 188, 18, 135, 14, 75, 110, 148, 157, 3, 159, 191, 99, 46, 37, 122, 180, 92, 198, 65, 97, 111, 129, 30, 184, 200, 58, 114, 104, 144, 179, 48, 202, 55, 194, 50, 44, 138, 63, 17, 91, 190, 98, 8, 155, 118, 120, 127, 203, 125, 115, 193, 133, 165, 88, 137, 152, 150, 23, 54, 174, 40, 16, 106, 62, 85, 164, 124, 79, 107, 96, 31, 116, 38, 76, 89, 13, 69, 32, 95, 57, 175, 142, 84, 73, 103, 81, 10, 42, 183, 169, 35, 182, 27, 64, 67, 177, 154, 130, 49, 39, 181, 113, 161, 15, 128, 117, 141, 26, 82, 131, 7, 93, 186, 187, 123, 146, 70, 178, 33, 201, 36, 56, 195, 149, 60, 2, 176, 20, 43, 147, 34, 4, 21, 9, 101, 52, 185, 112, 12, 189, 87, 132, 71, 158, 72, 143, 139, 109, 83, 134, 19, 105, 59, 74, 121, 6, 80, 163, 153, 108, 5, 171, 94, 86, 167, 45, 90 } } } } }, 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 { "35", "1 -0.18", "10 0.55", "11 0.27", "12 0.27", "14 0.28", "15 0.28", "17 0.08", "18 -0.15", "19 0.08", "2 -0.19", "21 0.31", "22 -0.15", "23 0.41", "24 0.47", "25 0.1", "26 0.28", "27 -0.15", "28 -0.15", "29 0.18", "3 -0.56", "30 -0.15", "31 0.19", "4 -0.36", "46 0.15", "47 0.15", "48 0.4", "49 0.15", "5 -0.36", "53 0.15", "54 0.15", "55 0.15", "6 -0.81", "7 -0.6", "8 -0.62", "9 -0.62" } }, { 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 { "12", "1 16 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 7 donor", "3 7 9 23 cation", "3 8 9 24 cation", "6 17 18 19 20 21 22 rings", "6 25 27 28 29 30 31 rings", "6 3 6 11 12 14 15 rings", "6 8 9 20 21 23 24 rings" } } }, count { heavy-atom 31, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }