PC-Compounds ::= { { id { id cid 46371997 }, 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 }, element { s, 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, 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, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 18, 19, 19, 20, 20, 21, 21, 21, 22, 23, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 29, 30, 30, 31 }, aid2 { 24, 9, 16, 18, 22, 49, 13, 14, 18, 7, 15, 24, 48, 24, 25, 50, 10, 11, 12, 13, 32, 33, 14, 34, 35, 15, 36, 37, 38, 39, 40, 41, 17, 17, 19, 20, 21, 23, 42, 22, 43, 44, 45, 46, 23, 47, 26, 27, 28, 29, 30, 51, 31, 52, 53, 54, 55, 31, 56, 57 }, order { double, single, single, double, single, single, single, single, single, single, double, 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, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 6, ltop -1, lbottom 7, right 15, rtop 17, rbottom 12, parity opposite, type planar } }, 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 }, conformers { { x { { 21006, 10, -4 }, { -28965, 10, -4 }, { -58684, 10, -4 }, { 8324, 10, -4 }, { -44313, 10, -4 }, { 731, 10, -3 }, { 8425, 10, -4 }, { 31474, 10, -4 }, { -27984, 10, -4 }, { -32969, 10, -4 }, { -37843, 10, -4 }, { -137, 10, -2 }, { -35362, 10, -4 }, { -40171, 10, -4 }, { -3665, 10, -4 }, { -19272, 10, -4 }, { -6846, 10, -4 }, { -55369, 10, -4 }, { -22281, 10, -4 }, { 2447, 10, -4 }, { -63617, 10, -4 }, { -692, 10, -4 }, { -13014, 10, -4 }, { 20849, 10, -4 }, { 45532, 10, -4 }, { 54155, 10, -4 }, { 50715, 10, -4 }, { 6796, 10, -3 }, { 48884, 10, -4 }, { 64522, 10, -4 }, { 73144, 10, -4 }, { -42355, 10, -4 }, { -25993, 10, -4 }, { -34344, 10, -4 }, { -47476, 10, -4 }, { -11147, 10, -4 }, { -13617, 10, -4 }, { -39498, 10, -4 }, { -25971, 10, -4 }, { -31076, 10, -4 }, { -47635, 10, -4 }, { -31875, 10, -4 }, { 1214, 10, -3 }, { -71606, 10, -4 }, { -5742, 10, -3 }, { -68219, 10, -4 }, { -15466, 10, -4 }, { 319, 10, -4 }, { 16297, 10, -4 }, { 28599, 10, -4 }, { 44466, 10, -4 }, { 74823, 10, -4 }, { 56926, 10, -4 }, { 43682, 10, -4 }, { 42033, 10, -4 }, { 68567, 10, -4 }, { 83894, 10, -4 } }, y { { 34723, 10, -4 }, { -16511, 10, -4 }, { 2727, 10, -3 }, { -52613, 10, -4 }, { 19937, 10, -4 }, { -1505, 10, -4 }, { 1191, 10, -3 }, { 905, 10, -3 }, { -2723, 10, -4 }, { -1356, 10, -4 }, { 4961, 10, -4 }, { 2532, 10, -4 }, { 13139, 10, -4 }, { 19386, 10, -4 }, { -6311, 10, -4 }, { -24927, 10, -4 }, { -20661, 10, -4 }, { 26934, 10, -4 }, { -38561, 10, -4 }, { -29935, 10, -4 }, { 34435, 10, -4 }, { -4353, 10, -3 }, { -47843, 10, -4 }, { 18026, 10, -4 }, { 10567, 10, -4 }, { 1933, 10, -4 }, { 20859, 10, -4 }, { 359, 10, -3 }, { -9176, 10, -4 }, { 22517, 10, -4 }, { 13882, 10, -4 }, { -6976, 10, -4 }, { -6032, 10, -4 }, { 4759, 10, -4 }, { -333, 10, -4 }, { 2033, 10, -4 }, { 13028, 10, -4 }, { 13368, 10, -4 }, { 18775, 10, -4 }, { 25407, 10, -4 }, { 23896, 10, -4 }, { -42026, 10, -4 }, { -26688, 10, -4 }, { 3989, 10, -3 }, { 41704, 10, -4 }, { 27435, 10, -4 }, { -58428, 10, -4 }, { 17805, 10, -4 }, { -4791, 10, -3 }, { -165, 10, -4 }, { 274, 10, -2 }, { -3055, 10, -4 }, { -14406, 10, -4 }, { -16577, 10, -4 }, { -5312, 10, -4 }, { 30433, 10, -4 }, { 1515, 10, -3 } }, z { { -1263, 10, -4 }, { -10818, 10, -4 }, { 19444, 10, -4 }, { 7998, 10, -4 }, { 2712, 10, -4 }, { 2969, 10, -4 }, { 1536, 10, -4 }, { 451, 10, -4 }, { -6669, 10, -4 }, { 793, 10, -3 }, { -15787, 10, -4 }, { -884, 10, -3 }, { 12085, 10, -4 }, { -11353, 10, -4 }, { -1892, 10, -4 }, { -6083, 10, -4 }, { -1369, 10, -4 }, { 7563, 10, -4 }, { -6287, 10, -4 }, { 3438, 10, -4 }, { -2589, 10, -4 }, { 3361, 10, -4 }, { -1536, 10, -4 }, { 171, 10, -4 }, { -543, 10, -4 }, { 6214, 10, -4 }, { -8402, 10, -4 }, { 5111, 10, -4 }, { 14705, 10, -4 }, { -9506, 10, -4 }, { -275, 10, -3 }, { 8978, 10, -4 }, { 14971, 10, -4 }, { -26186, 10, -4 }, { -15861, 10, -4 }, { -19521, 10, -4 }, { -6136, 10, -4 }, { 2222, 10, -3 }, { 12357, 10, -4 }, { -12335, 10, -4 }, { -17921, 10, -4 }, { -10041, 10, -4 }, { 7133, 10, -4 }, { 253, 10, -3 }, { -7905, 10, -4 }, { -9613, 10, -4 }, { -1664, 10, -4 }, { 2756, 10, -4 }, { 10984, 10, -4 }, { 3655, 10, -4 }, { -14363, 10, -4 }, { 10294, 10, -4 }, { 19999, 10, -4 }, { 8535, 10, -4 }, { 22327, 10, -4 }, { -15747, 10, -4 }, { -364, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.07.16" }, value sval "02C3949D0000000A" }, { 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 { 1140901, 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 { 55899, 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 { "10906281 52 18342466941410185764", "10940486 97 18189338042809169196", "12107183 9 18335410232970492626", "12788726 201 18122895684318461819", "13540713 5 18127391377696615215", "14150023 24 18335698295757057129", "14251757 5 18337669836560250432", "14251764 75 18408885109943643122", "14347332 77 18051690246256852270", "14400156 96 18051411774180238745", "14790565 3 18337669720158361396", "14866123 147 18267305507197990819", "15021287 119 17095798919382543564", "15183329 4 18335695066432521044", "15230672 131 18335704928141721118", "15250474 111 18116696599902589530", "15400415 2 18335696191956116780", "15439362 3 18268149755765009662", "15664445 248 17553492379368266863", "15890870 6 18411419475777837469", "15927050 60 18413107243016134271", "16990350 14 17837219181520233576", "21120745 212 17471315297114671309", "21133410 171 16898995276176069178", "21703447 108 17621870320620834512", "21756936 100 18273215309504141381", "23559900 14 17833820952197791556", "3411729 13 18265053527179795331", "350125 39 18337106886343351251", "38695281 34 18337389344534964739", "4073 2 18268428113677014840", "5385378 56 18267591195727263297", "57527306 92 16199613332848757619", "59755656 520 18412261757465781357", "6034566 193 18408882923626051803", "7226269 152 17989490714475586040", "9896288 288 18340216275578740483" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 60428, 10, -2 }, { 1595, 10, -2 }, { 619, 10, -2 }, { 119, 10, -2 }, { 1859, 10, -2 }, { 813, 10, -2 }, { -13, 10, -2 }, { -1912, 10, -2 }, { -123, 10, -2 }, { -601, 10, -2 }, { -46, 10, -2 }, { -84, 10, -2 }, { -37, 10, -2 }, { -255, 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 { 128995, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3381, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.07.16" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 10, 55, 151, 144, 56, 147, 9, 26, 107, 163, 119, 38, 101, 41, 182, 122, 128, 71, 198, 175, 35, 89, 28, 130, 27, 64, 126, 103, 112, 154, 23, 93, 39, 164, 158, 44, 78, 91, 61, 127, 162, 49, 60, 160, 96, 148, 132, 59, 34, 146, 68, 100, 37, 66, 29, 72, 152, 40, 157, 2, 80, 190, 22, 173, 74, 95, 121, 136, 161, 134, 129, 141, 24, 58, 168, 20, 57, 138, 184, 188, 185, 142, 75, 143, 8, 192, 177, 105, 54, 131, 99, 111, 180, 145, 67, 140, 172, 16, 137, 63, 176, 118, 18, 120, 79, 77, 88, 53, 43, 123, 196, 62, 73, 116, 25, 51, 87, 102, 179, 165, 197, 156, 114, 155, 31, 17, 174, 110, 170, 90, 108, 193, 135, 45, 85, 12, 125, 183, 106, 167, 14, 178, 109, 48, 65, 166, 195, 150, 30, 117, 15, 70, 7, 19, 82, 5, 46, 36, 97, 124, 139, 83, 4, 169, 181, 113, 191, 94, 171, 92, 42, 194, 33, 6, 186, 84, 3, 13, 1, 69, 32, 115, 187, 104, 133, 81, 153, 50, 159, 47, 52, 149, 86, 21, 98, 76, 199, 11, 189 } } } } }, 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 -0.38", "12 0.06", "13 0.3", "14 0.3", "15 0.3", "16 0.08", "17 0.09", "18 0.57", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.06", "22 0.08", "23 -0.15", "24 0.5", "25 0.12", "26 -0.14", "27 -0.15", "28 -0.15", "29 0.14", "3 -0.57", "30 -0.15", "31 -0.15", "4 -0.53", "42 0.15", "43 0.15", "47 0.15", "48 0.37", "49 0.45", "5 -0.66", "50 0.37", "51 0.15", "52 0.15", "56 0.15", "57 0.15", "6 -0.51", "7 -0.37", "8 -0.55", "9 0.28" } }, { 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 { 64, 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 donor", "1 6 acceptor", "1 7 donor", "1 8 donor", "6 16 17 19 20 22 23 rings", "6 2 9 12 15 16 17 rings", "6 25 26 27 28 30 31 rings", "6 5 9 10 11 13 14 rings" } } }, count { heavy-atom 31, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 15 } } }