PC-Compounds ::= { { id { id cid 58809302 }, 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, 63, 64, 65, 66, 67, 68, 69 }, element { o, n, n, 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, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 16, 16, 17, 17, 18, 19, 19, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 24, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33 }, aid2 { 25, 33, 8, 9, 12, 10, 11, 13, 15, 18, 15, 20, 18, 21, 50, 26, 31, 32, 10, 34, 35, 11, 36, 37, 38, 39, 40, 41, 14, 42, 43, 15, 44, 45, 16, 17, 22, 46, 23, 47, 19, 20, 27, 28, 24, 48, 49, 25, 51, 25, 52, 26, 53, 54, 55, 56, 29, 57, 30, 58, 30, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69 }, order { 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, double, single, single, single, double, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, 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, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69 }, conformers { { x { { 75991, 10, -4 }, { 29393, 10, -4 }, { 1277, 10, -4 }, { -2515, 10, -3 }, { -28957, 10, -4 }, { -39465, 10, -4 }, { -24183, 10, -4 }, { 23116, 10, -4 }, { 19586, 10, -4 }, { 1108, 10, -3 }, { 7558, 10, -4 }, { 40844, 10, -4 }, { -10186, 10, -4 }, { 50204, 10, -4 }, { -22248, 10, -4 }, { 58829, 10, -4 }, { 50245, 10, -4 }, { -35999, 10, -4 }, { -43782, 10, -4 }, { -39741, 10, -4 }, { -30186, 10, -4 }, { 67497, 10, -4 }, { 58913, 10, -4 }, { -3522, 10, -3 }, { 67539, 10, -4 }, { -36856, 10, -4 }, { -55074, 10, -4 }, { -47284, 10, -4 }, { -62429, 10, -4 }, { -58527, 10, -4 }, { -15831, 10, -4 }, { -26468, 10, -4 }, { 75511, 10, -4 }, { 30334, 10, -4 }, { 19937, 10, -4 }, { 16126, 10, -4 }, { 24013, 10, -4 }, { 14484, 10, -4 }, { 6478, 10, -4 }, { 458, 10, -4 }, { 10793, 10, -4 }, { 46719, 10, -4 }, { 37703, 10, -4 }, { -1316, 10, -3 }, { -7794, 10, -4 }, { 58888, 10, -4 }, { 43568, 10, -4 }, { -20325, 10, -4 }, { -28881, 10, -4 }, { -49364, 10, -4 }, { 74191, 10, -4 }, { 58423, 10, -4 }, { -45017, 10, -4 }, { -28595, 10, -4 }, { -41488, 10, -4 }, { -44018, 10, -4 }, { -58345, 10, -4 }, { -44439, 10, -4 }, { -71144, 10, -4 }, { -64209, 10, -4 }, { -2075, 10, -3 }, { -641, 10, -3 }, { -13004, 10, -4 }, { -16949, 10, -4 }, { -31876, 10, -4 }, { -32205, 10, -4 }, { 82881, 10, -4 }, { 7845, 10, -3 }, { 65743, 10, -4 } }, y { { 2174, 10, -3 }, { -21342, 10, -4 }, { -24383, 10, -4 }, { -537, 10, -3 }, { -25195, 10, -4 }, { 1321, 10, -3 }, { 42478, 10, -4 }, { -34599, 10, -4 }, { -11202, 10, -4 }, { -34522, 10, -4 }, { -11128, 10, -4 }, { -21424, 10, -4 }, { -24308, 10, -4 }, { -9938, 10, -4 }, { -17833, 10, -4 }, { -10369, 10, -4 }, { 1139, 10, -4 }, { 56, 10, -4 }, { -6473, 10, -4 }, { -19476, 10, -4 }, { 22064, 10, -4 }, { 274, 10, -4 }, { 11784, 10, -4 }, { 36481, 10, -4 }, { 11351, 10, -4 }, { 42068, 10, -4 }, { -595, 10, -4 }, { -2633, 10, -3 }, { -767, 10, -3 }, { -20552, 10, -4 }, { 53466, 10, -4 }, { 43854, 10, -4 }, { 32747, 10, -4 }, { -41976, 10, -4 }, { -37868, 10, -4 }, { -12962, 10, -4 }, { -1185, 10, -4 }, { -32751, 10, -4 }, { -44475, 10, -4 }, { -3655, 10, -4 }, { -7865, 10, -4 }, { -30614, 10, -4 }, { -21581, 10, -4 }, { -34604, 10, -4 }, { -19531, 10, -4 }, { -18943, 10, -4 }, { 1597, 10, -4 }, { 21444, 10, -4 }, { 19193, 10, -4 }, { 15119, 10, -4 }, { -117, 10, -4 }, { 20071, 10, -4 }, { 36994, 10, -4 }, { 42846, 10, -4 }, { 52013, 10, -4 }, { 35675, 10, -4 }, { 9476, 10, -4 }, { -36426, 10, -4 }, { -3158, 10, -4 }, { -26143, 10, -4 }, { 63208, 10, -4 }, { 53842, 10, -4 }, { 5207, 10, -3 }, { 43876, 10, -4 }, { 53064, 10, -4 }, { 35337, 10, -4 }, { 40083, 10, -4 }, { 29755, 10, -4 }, { 37698, 10, -4 } }, z { { -1754, 10, -4 }, { -79, 10, -3 }, { -6799, 10, -4 }, { -13667, 10, -4 }, { -507, 10, -4 }, { -11799, 10, -4 }, { 393, 10, -3 }, { -1386, 10, -4 }, { 3275, 10, -4 }, { -10873, 10, -4 }, { -6223, 10, -4 }, { 8293, 10, -4 }, { -15865, 10, -4 }, { 5618, 10, -4 }, { -9598, 10, -4 }, { -5337, 10, -4 }, { 14095, 10, -4 }, { -7827, 10, -4 }, { 1691, 10, -4 }, { 513, 10, -3 }, { -18044, 10, -4 }, { -7812, 10, -4 }, { 11621, 10, -4 }, { -17433, 10, -4 }, { 666, 10, -4 }, { -3265, 10, -4 }, { 765, 10, -3 }, { 14623, 10, -4 }, { 17107, 10, -4 }, { 20595, 10, -4 }, { -954, 10, -4 }, { 18325, 10, -4 }, { 7314, 10, -4 }, { -51, 10, -2 }, { 8608, 10, -4 }, { 13553, 10, -4 }, { 2986, 10, -4 }, { -21167, 10, -4 }, { -10615, 10, -4 }, { -2495, 10, -4 }, { -16203, 10, -4 }, { 6924, 10, -4 }, { 1882, 10, -3 }, { -18276, 10, -4 }, { -25457, 10, -4 }, { -12016, 10, -4 }, { 22659, 10, -4 }, { -13285, 10, -4 }, { -28545, 10, -4 }, { -12914, 10, -4 }, { -16362, 10, -4 }, { 186, 10, -2 }, { -22374, 10, -4 }, { -23401, 10, -4 }, { -374, 10, -3 }, { 2059, 10, -4 }, { 523, 10, -3 }, { 17529, 10, -4 }, { 2175, 10, -3 }, { 27973, 10, -4 }, { 72, 10, -4 }, { 4641, 10, -4 }, { -1143, 10, -3 }, { 23753, 10, -4 }, { 20786, 10, -4 }, { 22151, 10, -4 }, { 3884, 10, -4 }, { 17433, 10, -4 }, { 712, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "03815BD600000001" }, { 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 { 1017842, 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 { 56002, 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 18260547852814806122", "10369192 42 17917438682240919318", "10930396 42 17895187831982078723", "11135609 99 9439410142934788048", "11796584 16 10879991346413667918", "12655364 74 17632574955112318361", "14790565 3 18340482284351597526", "14932701 244 18187368722741002873", "15183329 4 13398643744493500242", "15338160 23 18336552608124001613", "15347590 135 18041281053533148027", "15575132 122 18342172241727724656", "16708801 149 17908398300364085848", "17899979 19 18342455963653196665", "18393751 57 18411422766123589319", "22956985 138 17249224948248472867", "23398203 216 17840036143353474057", "2747138 104 18114474451857177250", "3383291 50 8286200544147400109", "3418910 222 17822588199717158260", "4144715 1 18189905223099992458", "4394409 98 10015320013008690537", "4616759 239 17676485089974773258", "5104073 3 17895464822659894258", "550186 72 18410569617291297125", "5718773 13 7997432502952465082" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 64337, 10, -2 }, { 1964, 10, -2 }, { 657, 10, -2 }, { 17, 10, -1 }, { 3124, 10, -2 }, { 94, 10, -1 }, { 16, 10, -2 }, { 664, 10, -2 }, { 681, 10, -2 }, { -506, 10, -2 }, { -3, 10, -2 }, { -212, 10, -2 }, { 19, 10, -2 }, { 294, 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 { 1356544, 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 { 3629, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 83, 72, 64, 95, 103, 54, 8, 187, 161, 26, 147, 127, 117, 176, 175, 91, 41, 182, 116, 35, 102, 101, 157, 132, 185, 151, 78, 119, 134, 112, 43, 118, 19, 51, 125, 158, 162, 62, 148, 70, 96, 178, 153, 186, 109, 159, 87, 156, 77, 31, 100, 120, 166, 145, 67, 168, 30, 179, 110, 74, 163, 21, 135, 73, 81, 133, 68, 121, 183, 66, 106, 75, 42, 144, 76, 90, 174, 18, 139, 181, 171, 20, 38, 59, 80, 146, 184, 82, 97, 128, 138, 93, 169, 14, 167, 137, 105, 92, 24, 114, 10, 154, 58, 63, 130, 124, 13, 88, 84, 47, 2, 98, 71, 79, 45, 126, 160, 122, 65, 32, 164, 49, 15, 155, 7, 177, 69, 113, 89, 140, 34, 86, 53, 129, 6, 16, 4, 94, 17, 104, 141, 173, 28, 107, 172, 165, 29, 9, 111, 60, 136, 55, 99, 46, 142, 22, 108, 85, 11, 131, 33, 50, 40, 150, 27, 44, 123, 5, 48, 52, 36, 115, 170, 37, 25, 152, 149, 23, 180, 3, 56, 57, 39, 12, 143, 61 } } } } }, 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 -0.36", "10 0.27", "11 0.27", "12 0.41", "13 0.41", "14 -0.14", "15 0.48", "16 -0.15", "17 -0.15", "18 0.41", "2 -0.81", "20 0.31", "21 0.37", "22 -0.15", "23 -0.15", "25 0.08", "26 0.27", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.81", "30 -0.15", "31 0.27", "32 0.27", "33 0.28", "4 -0.62", "46 0.15", "47 0.15", "5 -0.62", "50 0.4", "51 0.15", "52 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.87", "60 0.15", "7 -0.81", "8 0.27", "9 0.27" } }, { 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 { 112, 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 { "11", "1 1 acceptor", "1 2 cation", "1 3 cation", "1 6 donor", "1 7 cation", "3 4 5 15 cation", "3 4 6 18 cation", "6 14 16 17 22 23 25 rings", "6 19 20 27 28 29 30 rings", "6 2 3 8 9 10 11 rings", "6 4 5 15 18 19 20 rings" } } }, count { heavy-atom 33, 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 8 } } }