PC-Compounds ::= { { id { id cid 71762207 }, 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 }, element { f, f, f, n, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 15, 17, 17, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 25, 26, 26, 27, 28, 30, 30, 31, 31, 32 }, aid2 { 33, 33, 33, 12, 14, 34, 16, 29, 42, 16, 25, 18, 27, 24, 46, 47, 29, 30, 29, 32, 12, 13, 20, 17, 16, 19, 15, 22, 18, 23, 21, 35, 24, 21, 36, 25, 37, 38, 27, 39, 26, 40, 28, 41, 28, 43, 44, 45, 31, 33, 32, 48, 49 }, order { single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, double, single, single, double, single, double, single, single, double, single, single, single, single, single, single, double, single, double, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { -6357, 10, -3 }, { -60039, 10, -4 }, { -79674, 10, -4 }, { 26678, 10, -4 }, { -32748, 10, -4 }, { -23231, 10, -4 }, { 66612, 10, -4 }, { 87672, 10, -4 }, { -49363, 10, -4 }, { -54686, 10, -4 }, { 2404, 10, -4 }, { 15083, 10, -4 }, { -8805, 10, -4 }, { 40159, 10, -4 }, { 50575, 10, -4 }, { -21241, 10, -4 }, { 16601, 10, -4 }, { 63833, 10, -4 }, { -716, 10, -3 }, { 557, 10, -4 }, { 5505, 10, -4 }, { 42991, 10, -4 }, { 48042, 10, -4 }, { 74177, 10, -4 }, { -12276, 10, -4 }, { 58579, 10, -4 }, { 56271, 10, -4 }, { 71661, 10, -4 }, { -46242, 10, -4 }, { -62414, 10, -4 }, { -72061, 10, -4 }, { -67573, 10, -4 }, { -66317, 10, -4 }, { 24856, 10, -4 }, { 26256, 10, -4 }, { -15491, 10, -4 }, { 8672, 10, -4 }, { 6702, 10, -4 }, { 35315, 10, -4 }, { 37985, 10, -4 }, { -14115, 10, -4 }, { -3125, 10, -3 }, { 56587, 10, -4 }, { 59093, 10, -4 }, { 7985, 10, -3 }, { 95179, 10, -4 }, { 8975, 10, -3 }, { -82513, 10, -4 }, { -74423, 10, -4 } }, y { { -24899, 10, -4 }, { -26851, 10, -4 }, { -20955, 10, -4 }, { -512, 10, -4 }, { 14596, 10, -4 }, { -4739, 10, -4 }, { 10573, 10, -4 }, { -6176, 10, -4 }, { -1817, 10, -4 }, { 21493, 10, -4 }, { 308, 10, -3 }, { 7213, 10, -4 }, { 11168, 10, -4 }, { 2956, 10, -4 }, { -5689, 10, -4 }, { 6735, 10, -4 }, { 19163, 10, -4 }, { -1421, 10, -4 }, { 23172, 10, -4 }, { -8841, 10, -4 }, { 27123, 10, -4 }, { 15324, 10, -4 }, { -18276, 10, -4 }, { -10013, 10, -4 }, { -12224, 10, -4 }, { -26667, 10, -4 }, { 18623, 10, -4 }, { -22527, 10, -4 }, { 11266, 10, -4 }, { -4661, 10, -4 }, { 4892, 10, -4 }, { 17935, 10, -4 }, { -19043, 10, -4 }, { -10455, 10, -4 }, { 22408, 10, -4 }, { 29669, 10, -4 }, { -15534, 10, -4 }, { 36366, 10, -4 }, { 22255, 10, -4 }, { -21868, 10, -4 }, { -21369, 10, -4 }, { 24623, 10, -4 }, { -36374, 10, -4 }, { 28127, 10, -4 }, { -29119, 10, -4 }, { -12426, 10, -4 }, { 2834, 10, -4 }, { 2536, 10, -4 }, { 26133, 10, -4 } }, z { { -1127, 10, -3 }, { 10039, 10, -4 }, { 2797, 10, -4 }, { -73, 10, -3 }, { -1733, 10, -4 }, { -11228, 10, -4 }, { -6665, 10, -4 }, { 344, 10, -4 }, { -475, 10, -4 }, { 2535, 10, -4 }, { -261, 10, -3 }, { 18, 10, -2 }, { 187, 10, -4 }, { -2604, 10, -4 }, { 1023, 10, -4 }, { -4359, 10, -4 }, { 8855, 10, -4 }, { -1214, 10, -4 }, { 7296, 10, -4 }, { -9709, 10, -4 }, { 11597, 10, -4 }, { -8218, 10, -4 }, { 6733, 10, -4 }, { 239, 10, -3 }, { -13721, 10, -4 }, { 10245, 10, -4 }, { -10021, 10, -4 }, { 8067, 10, -4 }, { 2, 10, -2 }, { 1433, 10, -4 }, { 3908, 10, -4 }, { 4352, 10, -4 }, { 759, 10, -4 }, { -1357, 10, -4 }, { 12641, 10, -4 }, { 9812, 10, -4 }, { -12337, 10, -4 }, { 17176, 10, -4 }, { -11468, 10, -4 }, { 8719, 10, -4 }, { -19267, 10, -4 }, { -1931, 10, -4 }, { 14681, 10, -4 }, { -14433, 10, -4 }, { 10834, 10, -4 }, { 2959, 10, -4 }, { -3756, 10, -4 }, { 5428, 10, -4 }, { 6237, 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 "0447011F00000001" }, { 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 { 1354629, 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 { 66031, 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 { "10050765 1 17843673606726890325", "10299344 5 18407761430112665315", "11646440 116 16773799198934295512", "11719270 70 18131069290412909086", "11963148 33 18342451526066367550", "12035758 1 17060336327279504276", "12166972 35 18186805764488238908", "12236239 1 18408324363440482300", "13533116 47 18261393317864982280", "13782708 43 18259981569849977871", "14251764 18 18413669119211030278", "14856354 85 18273218591138990373", "15183329 4 17240479212899561483", "15198563 99 16009020640993376399", "15352257 5 18334576845462849931", "18608769 82 18343018904209256399", "19301679 30 18057607565019917574", "19841028 212 18190458265170316058", "21267235 1 18342740689940872460", "21315759 40 18335145284173556845", "21781051 124 18131361804046394910", "21792934 111 18201991097719533928", "21792965 169 18341331180236982614", "22149856 69 17489043560328221483", "23522609 53 18195556802976873041", "23559900 14 18263359343556069513", "3004659 81 18341618088590181404", "3178227 256 18131078151383763817", "335352 9 18131345302175583253", "3383291 50 17917713513003423895", "397830 11 15051149311903310367", "4046055 25 18113901537268958500", "4073 2 17822581611347822746", "4098825 35 17968375650310407604", "4149490 64 18186799210842138984", "439807 62 18408041827232004331", "44389302 135 18266731387016354338", "54039377 194 18411983538464788094", "6691757 9 15554439722084528263", "68570916 9 18334862744313839421", "99344 41 18336546014763828138", "999808 66 18187654634930665619" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 62244, 10, -2 }, { 2542, 10, -2 }, { 29, 10, -1 }, { 102, 10, -2 }, { 404, 10, -2 }, { 62, 10, -2 }, { -7, 10, -2 }, { 1288, 10, -2 }, { 259, 10, -2 }, { 13, 10, -1 }, { 68, 10, -2 }, { -28, 10, -2 }, { 8, 10, -2 }, { -195, 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 { 1402547, 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 { 3253, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 132, 66, 129, 160, 82, 106, 244, 248, 80, 198, 181, 6, 108, 50, 143, 88, 222, 140, 145, 64, 194, 190, 34, 170, 226, 2, 111, 93, 43, 229, 161, 214, 92, 24, 35, 227, 30, 158, 69, 173, 246, 71, 136, 182, 79, 211, 159, 135, 51, 40, 157, 52, 200, 124, 188, 131, 151, 199, 116, 215, 164, 14, 123, 231, 91, 138, 90, 191, 245, 243, 59, 42, 177, 96, 202, 238, 189, 115, 205, 99, 172, 137, 175, 17, 20, 242, 233, 61, 219, 44, 56, 196, 207, 206, 168, 53, 183, 84, 130, 117, 68, 234, 213, 120, 119, 241, 65, 185, 3, 26, 33, 63, 174, 154, 102, 109, 209, 166, 97, 171, 118, 36, 162, 29, 201, 193, 153, 224, 203, 247, 98, 126, 87, 218, 125, 134, 122, 107, 94, 228, 73, 9, 103, 216, 208, 169, 11, 104, 46, 133, 12, 101, 167, 74, 163, 147, 37, 54, 77, 221, 18, 105, 39, 121, 237, 72, 25, 141, 220, 60, 89, 230, 38, 57, 41, 225, 95, 85, 144, 146, 47, 180, 86, 127, 23, 100, 31, 235, 240, 178, 67, 19, 217, 184, 239, 149, 15, 197, 195, 152, 176, 21, 4, 70, 81, 55, 13, 83, 150, 236, 110, 58, 156, 10, 212, 204, 45, 223, 16, 187, 210, 75, 5, 139, 76, 186, 128, 179, 113, 49, 155, 142, 165, 232, 112, 8, 62, 7, 148, 192, 78, 28, 27, 114, 48, 22, 32 } } } } }, 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 { "46", "1 -0.34", "10 -0.62", "12 0.1", "14 0.1", "16 0.41", "17 -0.15", "18 0.31", "19 -0.15", "2 -0.34", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.1", "25 0.16", "26 -0.15", "27 0.16", "28 -0.15", "29 0.72", "3 -0.34", "30 0.17", "31 -0.15", "32 0.16", "33 1.16", "34 0.4", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.6", "40 0.15", "41 0.15", "42 0.4", "43 0.15", "44 0.15", "45 0.15", "46 0.4", "47 0.4", "48 0.15", "49 0.15", "5 -0.6", "6 -0.62", "7 -0.62", "8 -0.9", "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 { 5, 10, 0 } }, { 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 { "13", "1 4 cation", "1 4 donor", "1 5 donor", "1 7 acceptor", "1 8 cation", "1 8 donor", "1 9 acceptor", "4 5 9 10 29 cation", "6 11 12 13 17 19 21 rings", "6 15 18 23 24 26 28 rings", "6 6 11 13 16 20 25 rings", "6 7 14 15 18 22 27 rings", "6 9 10 29 30 31 32 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 12 } } }