PC-Compounds ::= { { id { id cid 69689129 }, 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, 70, 71, 72, 73, 74, 75, 76 }, element { o, o, o, 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, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 22, 22, 23, 23, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31, 32, 33, 33, 34, 34, 35, 35, 35, 36, 38, 38, 38, 39, 39, 39 }, aid2 { 25, 35, 36, 38, 37, 39, 12, 13, 16, 14, 20, 21, 21, 29, 21, 30, 30, 69, 70, 10, 11, 14, 15, 12, 40, 41, 13, 42, 43, 44, 45, 46, 47, 48, 49, 17, 18, 19, 50, 51, 22, 52, 23, 53, 25, 26, 54, 55, 56, 24, 57, 24, 58, 59, 27, 28, 60, 32, 61, 32, 62, 31, 33, 31, 34, 63, 36, 64, 37, 65, 66, 67, 68, 37, 71, 72, 73, 74, 75, 76 }, order { single, single, single, single, 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, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, 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, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76 }, conformers { { x { { -68893, 10, -4 }, { 66371, 10, -4 }, { 71272, 10, -4 }, { -37558, 10, -4 }, { 4139, 10, -4 }, { 24628, 10, -4 }, { 17334, 10, -4 }, { 30698, 10, -4 }, { -9858, 10, -4 }, { -17977, 10, -4 }, { -20477, 10, -4 }, { -2825, 10, -3 }, { -30445, 10, -4 }, { -1787, 10, -4 }, { 265, 10, -4 }, { -47393, 10, -4 }, { 1463, 10, -4 }, { 8218, 10, -4 }, { -57943, 10, -4 }, { -2401, 10, -4 }, { 15938, 10, -4 }, { 1061, 10, -3 }, { 17368, 10, -4 }, { 18563, 10, -4 }, { -68196, 10, -4 }, { -57387, 10, -4 }, { -77892, 10, -4 }, { -67083, 10, -4 }, { 35946, 10, -4 }, { 28771, 10, -4 }, { 38548, 10, -4 }, { -77336, 10, -4 }, { 45502, 10, -4 }, { 50417, 10, -4 }, { -79708, 10, -4 }, { 57329, 10, -4 }, { 59794, 10, -4 }, { 64953, 10, -4 }, { 82457, 10, -4 }, { -11646, 10, -4 }, { -23567, 10, -4 }, { -26123, 10, -4 }, { -15712, 10, -4 }, { -23695, 10, -4 }, { -33726, 10, -4 }, { -37631, 10, -4 }, { -25299, 10, -4 }, { 5663, 10, -4 }, { -8583, 10, -4 }, { -52605, 10, -4 }, { -42599, 10, -4 }, { -3806, 10, -4 }, { 7434, 10, -4 }, { -11113, 10, -4 }, { -5756, 10, -4 }, { 46, 10, -2 }, { 11685, 10, -4 }, { 23568, 10, -4 }, { 25732, 10, -4 }, { -49457, 10, -4 }, { -86139, 10, -4 }, { -6665, 10, -3 }, { -8488, 10, -3 }, { 43751, 10, -4 }, { 52561, 10, -4 }, { -787, 10, -2 }, { -89395, 10, -4 }, { -79146, 10, -4 }, { 40047, 10, -4 }, { 23109, 10, -4 }, { 72887, 10, -4 }, { 65955, 10, -4 }, { 55274, 10, -4 }, { 80129, 10, -4 }, { 8537, 10, -3 }, { 90835, 10, -4 } }, y { { 8606, 10, -4 }, { 16417, 10, -4 }, { -622, 10, -3 }, { 851, 10, -3 }, { -10728, 10, -4 }, { -1712, 10, -4 }, { -23329, 10, -4 }, { -35953, 10, -4 }, { 6702, 10, -4 }, { -5502, 10, -4 }, { 17133, 10, -4 }, { -1723, 10, -4 }, { 20535, 10, -4 }, { 2102, 10, -4 }, { 1258, 10, -3 }, { 11871, 10, -4 }, { 7024, 10, -4 }, { 23444, 10, -4 }, { 1217, 10, -4 }, { -22745, 10, -4 }, { -12, 10, -1 }, { 12332, 10, -4 }, { 28754, 10, -4 }, { 23197, 10, -4 }, { 91, 10, -4 }, { -7584, 10, -4 }, { -9835, 10, -4 }, { -1751, 10, -3 }, { -2873, 10, -4 }, { -24168, 10, -4 }, { -14261, 10, -4 }, { -18637, 10, -4 }, { 7259, 10, -4 }, { -15366, 10, -4 }, { 6732, 10, -4 }, { 6234, 10, -4 }, { -509, 10, -3 }, { 26752, 10, -4 }, { -12255, 10, -4 }, { -13393, 10, -4 }, { -10027, 10, -4 }, { 13244, 10, -4 }, { 2638, 10, -3 }, { 1557, 10, -4 }, { -10929, 10, -4 }, { 27763, 10, -4 }, { 2544, 10, -3 }, { 9376, 10, -4 }, { 1179, 10, -4 }, { 21205, 10, -4 }, { 13924, 10, -4 }, { -184, 10, -3 }, { 2804, 10, -3 }, { -2033, 10, -3 }, { -29339, 10, -4 }, { -2832, 10, -3 }, { 7896, 10, -4 }, { 37207, 10, -4 }, { 27291, 10, -4 }, { -6833, 10, -4 }, { -11317, 10, -4 }, { -24364, 10, -4 }, { -26372, 10, -4 }, { 16193, 10, -4 }, { -24055, 10, -4 }, { 14352, 10, -4 }, { 8403, 10, -4 }, { -3003, 10, -4 }, { -39768, 10, -4 }, { -42664, 10, -4 }, { 34097, 10, -4 }, { 22689, 10, -4 }, { 31748, 10, -4 }, { -22564, 10, -4 }, { -6477, 10, -4 }, { -12372, 10, -4 } }, z { { -8937, 10, -4 }, { -55, 10, -3 }, { 14792, 10, -4 }, { -586, 10, -4 }, { -21408, 10, -4 }, { -14566, 10, -4 }, { -6811, 10, -4 }, { 7875, 10, -4 }, { -1168, 10, -3 }, { -6451, 10, -4 }, { -16204, 10, -4 }, { 4309, 10, -4 }, { -5068, 10, -4 }, { -24031, 10, -4 }, { -162, 10, -3 }, { 97, 10, -2 }, { 11118, 10, -4 }, { -5265, 10, -4 }, { 11066, 10, -4 }, { -26698, 10, -4 }, { -13882, 10, -4 }, { 2021, 10, -3 }, { 3828, 10, -4 }, { 16566, 10, -4 }, { 1676, 10, -4 }, { 21873, 10, -4 }, { 3093, 10, -4 }, { 23292, 10, -4 }, { -7403, 10, -4 }, { 242, 10, -4 }, { 395, 10, -4 }, { 13901, 10, -4 }, { -7502, 10, -4 }, { 7845, 10, -4 }, { -18045, 10, -4 }, { -12, 10, -3 }, { 7563, 10, -4 }, { 9176, 10, -4 }, { 8306, 10, -4 }, { -2254, 10, -4 }, { -14763, 10, -4 }, { -24796, 10, -4 }, { -19671, 10, -4 }, { 13673, 10, -4 }, { 6649, 10, -4 }, { -9127, 10, -4 }, { 3292, 10, -4 }, { -27455, 10, -4 }, { -32614, 10, -4 }, { 7143, 10, -4 }, { 19373, 10, -4 }, { 14375, 10, -4 }, { -15074, 10, -4 }, { -32876, 10, -4 }, { -18624, 10, -4 }, { -33019, 10, -4 }, { 30066, 10, -4 }, { 991, 10, -4 }, { 23623, 10, -4 }, { 29267, 10, -4 }, { -3791, 10, -4 }, { 31705, 10, -4 }, { 15015, 10, -4 }, { -13477, 10, -4 }, { 14008, 10, -4 }, { -25844, 10, -4 }, { -13214, 10, -4 }, { -23034, 10, -4 }, { 8582, 10, -4 }, { 7576, 10, -4 }, { 7555, 10, -4 }, { 19291, 10, -4 }, { 8077, 10, -4 }, { 5456, 10, -4 }, { -522, 10, -4 }, { 15331, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "04275F2900000001" }, { 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 { 1744399, 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 { 55859, 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 18341335564760397676", "10162869 55 17418091032465973325", "11828532 37 16444207467810865369", "12035758 1 18131632287536766337", "13726171 33 17344904347097154328", "13782708 43 18334301937802208771", "13811026 1 18261112971694654227", "14114211 68 18339376244800845268", "14840074 17 17418094299754781536", "14849402 71 17059778930993493705", "15297060 5 16774070770513389630", "16090146 7 15410342164174741119", "18365409 1 15912750812937623269", "19319366 153 18340760473552154782", "23559900 14 18040437690414680389", "24771293 8 16487256568931289081", "3178227 256 18201443605231545561", "350125 39 17989199391375826733", "4339292 15 14056991691186521466", "4340502 62 18334861610690360238", "437795 51 18271809059759764248", "6086070 43 16915941962635567971", "6201320 82 15337408320722670634", "9689198 14 13326857733958394435" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 76009, 10, -2 }, { 2195, 10, -2 }, { 291, 10, -2 }, { 216, 10, -2 }, { 1643, 10, -2 }, { 26, 10, -2 }, { -41, 10, -2 }, { 475, 10, -2 }, { 933, 10, -2 }, { -272, 10, -2 }, { 37, 10, -2 }, { 196, 10, -2 }, { 5, 10, -1 }, { 196, 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 { 1650836, 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 { 4142, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 30, 148, 194, 174, 18, 156, 73, 198, 68, 147, 99, 217, 180, 197, 163, 207, 51, 38, 100, 193, 123, 140, 66, 97, 135, 138, 168, 191, 69, 178, 58, 115, 157, 87, 203, 182, 213, 120, 162, 181, 74, 133, 114, 117, 32, 212, 149, 89, 173, 118, 189, 109, 154, 121, 187, 211, 201, 177, 25, 199, 63, 167, 46, 216, 130, 224, 39, 155, 145, 215, 206, 209, 186, 142, 112, 171, 81, 144, 61, 122, 88, 214, 195, 202, 103, 107, 52, 223, 161, 104, 132, 110, 220, 166, 24, 200, 141, 57, 34, 165, 153, 151, 105, 67, 56, 101, 210, 102, 5, 79, 192, 126, 93, 59, 76, 31, 159, 48, 64, 20, 143, 65, 80, 41, 152, 85, 134, 139, 222, 116, 27, 175, 33, 169, 205, 15, 94, 176, 184, 71, 160, 55, 26, 75, 82, 131, 8, 179, 190, 164, 54, 137, 4, 10, 49, 136, 183, 7, 92, 98, 221, 72, 95, 43, 23, 111, 185, 37, 47, 188, 127, 44, 208, 2, 125, 108, 53, 225, 42, 219, 172, 113, 22, 19, 62, 196, 146, 204, 77, 158, 119, 90, 91, 86, 60, 9, 40, 17, 96, 106, 3, 45, 21, 14, 35, 129, 170, 150, 6, 128, 28, 124, 11, 70, 16, 13, 218, 29, 12, 84, 50, 78, 83, 36 } } } } }, 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 { "49", "1 -0.36", "12 0.27", "13 0.27", "14 0.37", "15 -0.14", "16 0.41", "17 -0.15", "18 -0.15", "19 -0.14", "2 -0.36", "20 0.37", "21 0.72", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.08", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.31", "3 -0.36", "30 0.41", "32 -0.15", "33 -0.15", "34 -0.15", "35 0.28", "36 0.08", "37 0.08", "38 0.28", "39 0.28", "4 -0.81", "5 -0.84", "52 0.15", "53 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.62", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "69 0.4", "7 -0.62", "70 0.4", "8 -0.9", "9 0.14" } }, { 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 { 102, 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 acceptor", "1 3 acceptor", "1 4 cation", "1 8 donor", "4 5 6 7 21 cation", "6 15 17 18 22 23 24 rings", "6 19 25 26 27 28 32 rings", "6 29 31 33 34 36 37 rings", "6 4 9 10 11 12 13 rings", "6 6 7 21 29 30 31 rings" } } }, count { heavy-atom 39, 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 3 } } }