PC-Compounds ::= { { id { id cid 66840265 }, 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 }, element { f, 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, 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, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 19, 20, 20, 21, 21, 22, 23, 23, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32, 32, 33, 33, 34, 35, 35, 36 }, aid2 { 34, 16, 18, 9, 12, 13, 10, 11, 16, 14, 15, 18, 19, 25, 22, 25, 53, 10, 11, 37, 38, 39, 40, 41, 14, 42, 43, 15, 44, 45, 46, 47, 48, 49, 17, 19, 21, 20, 22, 26, 27, 23, 50, 24, 24, 51, 52, 28, 29, 54, 30, 55, 32, 33, 31, 56, 31, 57, 58, 34, 59, 35, 60, 36, 36, 61, 62 }, order { single, double, double, single, single, single, single, 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, double, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 51148, 10, -4 }, { 30928, 10, -4 }, { -64464, 10, -4 }, { -16307, 10, -4 }, { 13362, 10, -4 }, { -42416, 10, -4 }, { 32098, 10, -4 }, { 46116, 10, -4 }, { -6746, 10, -4 }, { 5565, 10, -4 }, { 1946, 10, -4 }, { -26634, 10, -4 }, { -22397, 10, -4 }, { -36738, 10, -4 }, { -32527, 10, -4 }, { 26485, 10, -4 }, { 35756, 10, -4 }, { -56231, 10, -4 }, { 37708, 10, -4 }, { -61594, 10, -4 }, { 42815, 10, -4 }, { 46541, 10, -4 }, { 51611, 10, -4 }, { 53676, 10, -4 }, { 37354, 10, -4 }, { -63017, 10, -4 }, { -65254, 10, -4 }, { 34587, 10, -4 }, { -68103, 10, -4 }, { -70339, 10, -4 }, { -71765, 10, -4 }, { 44405, 10, -4 }, { 22086, 10, -4 }, { 41723, 10, -4 }, { 19403, 10, -4 }, { 29222, 10, -4 }, { -1076, 10, -3 }, { 7686, 10, -4 }, { 6547, 10, -4 }, { 1546, 10, -4 }, { 1522, 10, -4 }, { -31862, 10, -4 }, { -22235, 10, -4 }, { -14828, 10, -4 }, { -27426, 10, -4 }, { -44649, 10, -4 }, { -31904, 10, -4 }, { -27463, 10, -4 }, { -37269, 10, -4 }, { 41483, 10, -4 }, { 56956, 10, -4 }, { 60497, 10, -4 }, { 51312, 10, -4 }, { -60188, 10, -4 }, { -64175, 10, -4 }, { -69209, 10, -4 }, { -73186, 10, -4 }, { -75724, 10, -4 }, { 54288, 10, -4 }, { 14281, 10, -4 }, { 9668, 10, -4 }, { 27135, 10, -4 } }, y { { 5572, 10, -3 }, { -38734, 10, -4 }, { -7025, 10, -4 }, { -16178, 10, -4 }, { -26992, 10, -4 }, { -4693, 10, -4 }, { -1058, 10, -4 }, { 7185, 10, -4 }, { -26299, 10, -4 }, { -19158, 10, -4 }, { -30854, 10, -4 }, { -22729, 10, -4 }, { -9386, 10, -4 }, { -12452, 10, -4 }, { 1128, 10, -4 }, { -30848, 10, -4 }, { -25217, 10, -4 }, { -2727, 10, -4 }, { -1134, 10, -3 }, { 519, 10, -3 }, { -33622, 10, -4 }, { -6423, 10, -4 }, { -28387, 10, -4 }, { -14602, 10, -4 }, { 9894, 10, -4 }, { 19005, 10, -4 }, { -1101, 10, -4 }, { 23382, 10, -4 }, { 26528, 10, -4 }, { 6421, 10, -4 }, { 20236, 10, -4 }, { 33227, 10, -4 }, { 26574, 10, -4 }, { 46264, 10, -4 }, { 39611, 10, -4 }, { 49456, 10, -4 }, { -34375, 10, -4 }, { -21411, 10, -4 }, { -8414, 10, -4 }, { -25121, 10, -4 }, { -41564, 10, -4 }, { -30426, 10, -4 }, { -27692, 10, -4 }, { -4283, 10, -4 }, { -1665, 10, -3 }, { -17505, 10, -4 }, { -5339, 10, -4 }, { 917, 10, -3 }, { 565, 10, -3 }, { -44404, 10, -4 }, { -35148, 10, -4 }, { -10516, 10, -4 }, { 13909, 10, -4 }, { 24009, 10, -4 }, { -11858, 10, -4 }, { 37284, 10, -4 }, { 1524, 10, -4 }, { 26093, 10, -4 }, { 31055, 10, -4 }, { 1906, 10, -3 }, { 421, 10, -2 }, { 59607, 10, -4 } }, z { { -4516, 10, -4 }, { -15373, 10, -4 }, { -17007, 10, -4 }, { -7369, 10, -4 }, { -6249, 10, -4 }, { -9586, 10, -4 }, { -3262, 10, -4 }, { 11888, 10, -4 }, { -2565, 10, -4 }, { 3149, 10, -4 }, { -14342, 10, -4 }, { -15524, 10, -4 }, { 4153, 10, -4 }, { -20597, 10, -4 }, { -435, 10, -4 }, { -7067, 10, -4 }, { 293, 10, -3 }, { -8938, 10, -4 }, { 3959, 10, -4 }, { 2213, 10, -4 }, { 11629, 10, -4 }, { 1353, 10, -3 }, { 21134, 10, -4 }, { 22296, 10, -4 }, { 175, 10, -3 }, { 903, 10, -4 }, { 14113, 10, -4 }, { -2559, 10, -4 }, { 11493, 10, -4 }, { 24702, 10, -4 }, { 23391, 10, -4 }, { -143, 10, -3 }, { -7863, 10, -4 }, { -5605, 10, -4 }, { -12036, 10, -4 }, { -1091, 10, -3 }, { 3672, 10, -4 }, { 13636, 10, -4 }, { 1321, 10, -4 }, { -23662, 10, -4 }, { -16502, 10, -4 }, { -9686, 10, -4 }, { -24246, 10, -4 }, { 10213, 10, -4 }, { 10683, 10, -4 }, { -26232, 10, -4 }, { -27407, 10, -4 }, { -5915, 10, -4 }, { 8303, 10, -4 }, { 11072, 10, -4 }, { 27762, 10, -4 }, { 29665, 10, -4 }, { 17375, 10, -4 }, { -8322, 10, -4 }, { 15241, 10, -4 }, { 10474, 10, -4 }, { 33968, 10, -4 }, { 31636, 10, -4 }, { 2539, 10, -4 }, { -8803, 10, -4 }, { -16157, 10, -4 }, { -14157, 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 "03FBE6C900000001" }, { 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 { 98979, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 55932, 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 { "10049733 57 18189042119483399005", "100830 2 18272097132065015697", "10675989 125 18411423946733037752", "11479125 193 18266186204540263753", "12061779 8 17415314773510700129", "12422481 6 18334293124740379157", "13512321 179 18272085033347820240", "13782708 43 16732704913782715051", "14251764 75 18267311017393007685", "14400156 260 18334294284988424704", "15400415 2 17830167270733200396", "15448158 71 18196656409256264762", "15840311 113 17559397947263768467", "15950262 2 15768339865129843474", "16728433 281 17324376584929279044", "17899979 129 18263372528784122496", "19302320 297 18339083683780274985", "21298829 104 18201995525698232600", "22122407 14 18336551602806067067", "24204213 163 18201145561500219866", "24771293 8 18272357651648194050", "249057 25 18272639174249113151", "3103668 31 17476088921520967174", "3680242 22 18410289190333903747", "394071 54 18410012126125017290", "397830 11 18262252079538763411", "4112364 45 18342469127806930837", "4173938 77 18337402611868797157", "4408954 64 17392187431094199394", "5364581 5 18337965558423426459", "53794403 172 18411425033163974462", "57724786 102 18410291440849417494", "5951187 136 18200329800232229628", "6058803 2 18197478826764533566", "6609424 69 18052260600670316116", "6636735 143 17822017472379290665", "9896288 288 17614571758288311378" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 69695, 10, -2 }, { 1951, 10, -2 }, { 672, 10, -2 }, { 202, 10, -2 }, { 3478, 10, -2 }, { 837, 10, -2 }, { -71, 10, -2 }, { 852, 10, -2 }, { -1061, 10, -2 }, { -1384, 10, -2 }, { 239, 10, -2 }, { 177, 10, -2 }, { -78, 10, -2 }, { -526, 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 { 1546056, 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 { 3732, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 59, 64, 188, 228, 198, 114, 71, 253, 223, 127, 76, 154, 248, 233, 177, 251, 219, 186, 37, 144, 131, 118, 97, 66, 31, 155, 231, 134, 182, 56, 123, 107, 250, 236, 199, 84, 256, 136, 61, 238, 218, 89, 181, 232, 148, 235, 240, 63, 108, 13, 189, 196, 32, 184, 222, 115, 165, 45, 156, 40, 124, 54, 257, 101, 78, 47, 69, 65, 26, 158, 129, 207, 226, 85, 41, 237, 178, 255, 17, 103, 211, 169, 137, 204, 48, 160, 162, 172, 68, 113, 229, 126, 205, 187, 203, 171, 62, 44, 159, 185, 244, 150, 86, 254, 27, 157, 28, 106, 167, 133, 73, 15, 241, 164, 125, 194, 121, 217, 72, 102, 220, 225, 96, 109, 147, 23, 29, 180, 252, 138, 221, 79, 193, 132, 239, 146, 57, 14, 153, 49, 183, 208, 234, 88, 22, 60, 18, 190, 90, 100, 50, 247, 119, 151, 152, 98, 67, 200, 21, 195, 94, 83, 75, 93, 224, 34, 142, 81, 116, 145, 52, 25, 202, 92, 36, 216, 243, 260, 258, 130, 38, 46, 141, 135, 230, 6, 30, 74, 82, 149, 166, 16, 191, 214, 176, 139, 173, 95, 175, 161, 110, 245, 227, 206, 249, 105, 197, 117, 53, 80, 33, 70, 19, 91, 174, 87, 120, 12, 111, 210, 51, 259, 209, 215, 5, 39, 4, 213, 35, 7, 168, 122, 143, 24, 128, 140, 201, 170, 104, 11, 8, 112, 3, 55, 42, 246, 10, 212, 192, 2, 179, 20, 242, 9, 77, 43, 99, 163, 58 } } } } }, 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 -0.19", "10 0.22", "11 0.22", "12 0.27", "13 0.27", "14 0.3", "15 0.3", "16 0.54", "17 0.09", "18 0.54", "19 0.23", "2 -0.57", "20 0.09", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.13", "26 -0.15", "27 -0.15", "28 0.05", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 0.19", "35 -0.15", "36 -0.15", "4 -0.75", "5 -0.51", "50 0.15", "51 0.15", "52 0.15", "53 0.27", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.66", "60 0.15", "61 0.15", "62 0.15", "7 -0.57", "8 0.03", "9 0.21" } }, { 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 { 8, 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 8 donor", "3 7 8 25 cation", "4 5 9 10 11 rings", "5 7 8 19 22 25 rings", "6 17 19 21 22 23 24 rings", "6 20 26 27 29 30 31 rings", "6 28 32 33 34 35 36 rings", "6 4 6 12 13 14 15 rings" } } }, count { heavy-atom 36, 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 4 } } }