PC-Compounds ::= { { id { id cid 70204852 }, 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 }, element { o, 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, 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, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 19, 19, 20, 21, 21, 22, 22, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 28, 29, 30, 30, 30, 31, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36 }, aid2 { 14, 17, 18, 26, 18, 20, 31, 12, 13, 15, 24, 25, 55, 23, 29, 24, 29, 10, 11, 14, 37, 12, 38, 39, 13, 40, 41, 42, 43, 44, 45, 46, 47, 16, 48, 49, 18, 50, 51, 19, 20, 21, 52, 22, 23, 24, 23, 53, 27, 28, 54, 30, 56, 57, 32, 33, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 34, 68, 35, 69, 36, 70, 36, 71, 72 }, order { single, single, single, single, double, 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, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 25, above 6, top 27, bottom 28, below 54, 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, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72 }, conformers { { x { { -1824, 10, -4 }, { -85008, 10, -4 }, { -87786, 10, -4 }, { 27, 10, -3 }, { -45772, 10, -4 }, { 42284, 10, -4 }, { 43978, 10, -4 }, { 5395, 10, -3 }, { -20333, 10, -4 }, { -27248, 10, -4 }, { -24604, 10, -4 }, { -424, 10, -2 }, { -39843, 10, -4 }, { -5159, 10, -4 }, { -60283, 10, -4 }, { -65761, 10, -4 }, { 9512, 10, -4 }, { -80727, 10, -4 }, { 20115, 10, -4 }, { 10524, 10, -4 }, { 31752, 10, -4 }, { 22131, 10, -4 }, { 32894, 10, -4 }, { 42708, 10, -4 }, { 53102, 10, -4 }, { -99068, 10, -4 }, { 53065, 10, -4 }, { 52327, 10, -4 }, { 53903, 10, -4 }, { -102177, 10, -4 }, { 375, 10, -4 }, { 65107, 10, -4 }, { 40986, 10, -4 }, { 6507, 10, -3 }, { 40948, 10, -4 }, { 52991, 10, -4 }, { -23611, 10, -4 }, { -25189, 10, -4 }, { -23305, 10, -4 }, { -20479, 10, -4 }, { -20524, 10, -4 }, { -46543, 10, -4 }, { -46559, 10, -4 }, { -42244, 10, -4 }, { -43923, 10, -4 }, { -1875, 10, -4 }, { -442, 10, -4 }, { -65302, 10, -4 }, { -62781, 10, -4 }, { -63853, 10, -4 }, { -61083, 10, -4 }, { 19499, 10, -4 }, { 22743, 10, -4 }, { 62603, 10, -4 }, { 33135, 10, -4 }, { -102016, 10, -4 }, { -104551, 10, -4 }, { 43086, 10, -4 }, { 60737, 10, -4 }, { 52538, 10, -4 }, { 62804, 10, -4 }, { -112869, 10, -4 }, { -96625, 10, -4 }, { -99118, 10, -4 }, { -8442, 10, -4 }, { 9327, 10, -4 }, { -77, 10, -4 }, { 74583, 10, -4 }, { 31399, 10, -4 }, { 74446, 10, -4 }, { 31543, 10, -4 }, { 52961, 10, -4 } }, y { { 21679, 10, -4 }, { -13931, 10, -4 }, { -11126, 10, -4 }, { 40338, 10, -4 }, { -4545, 10, -4 }, { -3612, 10, -4 }, { 24615, 10, -4 }, { 6607, 10, -4 }, { 8149, 10, -4 }, { 10595, 10, -4 }, { -5453, 10, -4 }, { 8782, 10, -4 }, { -6739, 10, -4 }, { 8989, 10, -4 }, { -6314, 10, -4 }, { -9354, 10, -4 }, { 22425, 10, -4 }, { -11514, 10, -4 }, { 13763, 10, -4 }, { 31751, 10, -4 }, { 14474, 10, -4 }, { 32395, 10, -4 }, { 23849, 10, -4 }, { 611, 10, -3 }, { -12537, 10, -4 }, { -1617, 10, -3 }, { -23877, 10, -4 }, { -17369, 10, -4 }, { 15954, 10, -4 }, { -1868, 10, -3 }, { 52825, 10, -4 }, { -29574, 10, -4 }, { -28629, 10, -4 }, { -40025, 10, -4 }, { -39078, 10, -4 }, { -44776, 10, -4 }, { 16049, 10, -4 }, { 20749, 10, -4 }, { 3686, 10, -4 }, { -13542, 10, -4 }, { -6768, 10, -4 }, { 16651, 10, -4 }, { 10296, 10, -4 }, { -16837, 10, -4 }, { 353, 10, -4 }, { 803, 10, -4 }, { 7836, 10, -4 }, { 2378, 10, -4 }, { -14883, 10, -4 }, { -1079, 10, -4 }, { -18445, 10, -4 }, { 6866, 10, -4 }, { 39758, 10, -4 }, { -7089, 10, -4 }, { -6618, 10, -4 }, { -24877, 10, -4 }, { -7347, 10, -4 }, { -22964, 10, -4 }, { -23965, 10, -4 }, { -891, 10, -3 }, { 1662, 10, -3 }, { -20434, 10, -4 }, { -27369, 10, -4 }, { -10128, 10, -4 }, { 58511, 10, -4 }, { 58563, 10, -4 }, { 51256, 10, -4 }, { -25973, 10, -4 }, { -24598, 10, -4 }, { -44465, 10, -4 }, { -42813, 10, -4 }, { -5292, 10, -3 } }, z { { 1132, 10, -3 }, { -15064, 10, -4 }, { 7665, 10, -4 }, { -9255, 10, -4 }, { 10876, 10, -4 }, { 10481, 10, -4 }, { -19739, 10, -4 }, { -7212, 10, -4 }, { 18032, 10, -4 }, { 4577, 10, -4 }, { 2365, 10, -3 }, { 5698, 10, -4 }, { 24136, 10, -4 }, { 16635, 10, -4 }, { 11401, 10, -4 }, { -2511, 10, -4 }, { 3606, 10, -4 }, { -2318, 10, -4 }, { 6081, 10, -4 }, { -6658, 10, -4 }, { -1772, 10, -4 }, { -14423, 10, -4 }, { -12167, 10, -4 }, { 178, 10, -4 }, { 13094, 10, -4 }, { -16519, 10, -4 }, { 307, 10, -3 }, { 27562, 10, -4 }, { -16851, 10, -4 }, { -31121, 10, -4 }, { -2363, 10, -4 }, { -1064, 10, -4 }, { -2036, 10, -4 }, { -10304, 10, -4 }, { -11275, 10, -4 }, { -1541, 10, -3 }, { 24931, 10, -4 }, { 987, 10, -4 }, { -2993, 10, -4 }, { 17476, 10, -4 }, { 33744, 10, -4 }, { 12143, 10, -4 }, { -4315, 10, -4 }, { 27684, 10, -4 }, { 3146, 10, -3 }, { 10088, 10, -4 }, { 26466, 10, -4 }, { 15855, 10, -4 }, { 17806, 10, -4 }, { -9418, 10, -4 }, { -6472, 10, -4 }, { 14419, 10, -4 }, { -22424, 10, -4 }, { 12223, 10, -4 }, { 13617, 10, -4 }, { -10557, 10, -4 }, { -13031, 10, -4 }, { 29437, 10, -4 }, { 29966, 10, -4 }, { 34522, 10, -4 }, { -22987, 10, -4 }, { -32598, 10, -4 }, { -34804, 10, -4 }, { -37237, 10, -4 }, { -5442, 10, -4 }, { -4961, 10, -4 }, { 8461, 10, -4 }, { 285, 10, -3 }, { 109, 10, -3 }, { -13519, 10, -4 }, { -15218, 10, -4 }, { -22595, 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 "042F3DB400000005" }, { 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 { 1091574, 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 { 55998, 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 { "10981352 41 18271806783416846394", "11386260 185 17895191151580608525", "11409948 41 18341887516073103951", "117089 54 18336550417442384399", "1200032 147 14548436065584330722", "12147406 95 18263381226213450372", "12717326 68 18201447913178871124", "14143925 63 17985283888857695886", "15183329 4 18113623421626209257", "19301676 85 18261684692125106899", "19315092 285 17845942823276137122", "21133410 171 16881014635924470250", "21133410 58 18261949747536621139", "4066623 53 17603581906997131908", "57359948 33 15285355124785939054", "59682541 52 18188208805633420657", "6201320 221 18201993288764726383", "6636798 310 17917426472112594770", "9555976 147 17201935721335021985" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 69746, 10, -2 }, { 266, 10, -1 }, { 59, 10, -1 }, { 243, 10, -2 }, { 7575, 10, -2 }, { 151, 10, -2 }, { -2, 10, -1 }, { -3372, 10, -2 }, { 1456, 10, -2 }, { -1076, 10, -2 }, { 371, 10, -2 }, { 246, 10, -2 }, { -87, 10, -2 }, { -307, 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 { 1474173, 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 { 3887, 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 { 5, 77, 176, 36, 67, 34, 83, 47, 138, 92, 53, 82, 88, 12, 33, 140, 52, 118, 54, 177, 43, 117, 64, 121, 91, 85, 25, 31, 162, 101, 108, 44, 160, 3, 95, 78, 63, 57, 181, 145, 156, 56, 175, 154, 127, 103, 75, 155, 186, 59, 135, 141, 111, 86, 58, 165, 37, 90, 48, 173, 169, 76, 167, 97, 133, 170, 94, 115, 182, 112, 144, 148, 143, 61, 113, 125, 24, 161, 70, 119, 163, 87, 139, 15, 27, 71, 98, 51, 116, 185, 129, 152, 80, 50, 16, 6, 100, 38, 55, 74, 14, 151, 157, 7, 142, 131, 126, 9, 123, 20, 96, 171, 178, 132, 107, 104, 110, 106, 134, 26, 23, 159, 166, 45, 65, 8, 40, 35, 147, 28, 130, 109, 4, 124, 183, 62, 120, 146, 128, 174, 41, 2, 17, 179, 22, 136, 105, 19, 21, 32, 42, 11, 79, 114, 13, 137, 60, 180, 89, 102, 39, 122, 68, 99, 153, 1, 164, 81, 29, 93, 69, 18, 149, 66, 187, 158, 172, 184, 150, 73, 30, 10, 72, 168, 84, 46, 49 } } } } }, 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 { "39", "1 -0.36", "12 0.27", "13 0.27", "14 0.28", "15 0.27", "16 0.06", "17 0.08", "18 0.66", "19 -0.15", "2 -0.43", "20 0.08", "22 -0.15", "23 0.31", "24 0.41", "25 0.51", "26 0.28", "27 -0.14", "29 0.47", "3 -0.57", "31 0.28", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "4 -0.36", "5 -0.81", "52 0.15", "53 0.15", "55 0.4", "6 -0.87", "61 0.15", "68 0.15", "69 0.15", "7 -0.62", "70 0.15", "71 0.15", "72 0.15", "8 -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 { 132, 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 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 donor", "3 6 8 24 cation", "3 7 8 29 cation", "6 17 19 20 21 22 23 rings", "6 27 32 33 34 35 36 rings", "6 5 9 10 11 12 13 rings", "6 7 8 21 23 24 29 rings" } } }, count { heavy-atom 36, 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 } } }