PC-Compounds ::= { { id { id cid 60167806 }, 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 }, element { f, 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, 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, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 25, 26, 27, 27, 28, 29, 29, 30, 31, 31, 31 }, aid2 { 25, 14, 18, 45, 12, 18, 12, 26, 28, 30, 7, 9, 10, 32, 8, 11, 12, 13, 33, 34, 35, 36, 37, 38, 15, 39, 17, 40, 16, 41, 42, 17, 43, 20, 21, 44, 25, 22, 23, 24, 22, 46, 23, 47, 48, 49, 27, 28, 26, 50, 29, 51, 52, 30, 53, 31, 54, 55, 56 }, order { single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, double, double, single, double, single, single, 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 }, conformers { { x { { 29523, 10, -4 }, { 1518, 10, -3 }, { 24708, 10, -4 }, { 40559, 10, -4 }, { -64143, 10, -4 }, { 15748, 10, -4 }, { 26305, 10, -4 }, { 34557, 10, -4 }, { 1593, 10, -4 }, { 18198, 10, -4 }, { 27812, 10, -4 }, { 33197, 10, -4 }, { 44314, 10, -4 }, { 7231, 10, -4 }, { 3757, 10, -3 }, { -5308, 10, -4 }, { 45821, 10, -4 }, { 23688, 10, -4 }, { -28762, 10, -4 }, { -7973, 10, -4 }, { -14369, 10, -4 }, { -197, 10, -2 }, { -26097, 10, -4 }, { -4093, 10, -3 }, { 3068, 10, -3 }, { 39051, 10, -4 }, { -41415, 10, -4 }, { -52463, 10, -4 }, { -53251, 10, -4 }, { -64232, 10, -4 }, { -77094, 10, -4 }, { 15612, 10, -4 }, { 0, 10, 0 }, { -162, 10, -4 }, { -5971, 10, -4 }, { 17474, 10, -4 }, { 10815, 10, -4 }, { 28151, 10, -4 }, { 21512, 10, -4 }, { 50831, 10, -4 }, { 13114, 10, -4 }, { 4488, 10, -4 }, { 38744, 10, -4 }, { 53418, 10, -4 }, { 13225, 10, -4 }, { -1021, 10, -4 }, { -12429, 10, -4 }, { -21494, 10, -4 }, { -32744, 10, -4 }, { 44954, 10, -4 }, { -32748, 10, -4 }, { -53084, 10, -4 }, { -53738, 10, -4 }, { -8483, 10, -3 }, { -80681, 10, -4 }, { -75749, 10, -4 } }, y { { -39095, 10, -4 }, { -3131, 10, -3 }, { -9838, 10, -4 }, { -4777, 10, -4 }, { -2125, 10, -4 }, { 19602, 10, -4 }, { 21978, 10, -4 }, { 11671, 10, -4 }, { 22391, 10, -4 }, { 27708, 10, -4 }, { 3486, 10, -3 }, { -1714, 10, -4 }, { 14245, 10, -4 }, { -28119, 10, -4 }, { 37437, 10, -4 }, { -2103, 10, -3 }, { 27129, 10, -4 }, { -22305, 10, -4 }, { -7766, 10, -4 }, { -8311, 10, -4 }, { -27117, 10, -4 }, { -1681, 10, -4 }, { -20485, 10, -4 }, { -888, 10, -4 }, { -26687, 10, -4 }, { -17398, 10, -4 }, { 12995, 10, -4 }, { -7924, 10, -4 }, { 19326, 10, -4 }, { 11386, 10, -4 }, { 17844, 10, -4 }, { 912, 10, -3 }, { 33034, 10, -4 }, { 16926, 10, -4 }, { 19242, 10, -4 }, { 38499, 10, -4 }, { 25078, 10, -4 }, { 25614, 10, -4 }, { 43063, 10, -4 }, { 6327, 10, -4 }, { -22445, 10, -4 }, { -37466, 10, -4 }, { 47466, 10, -4 }, { 29134, 10, -4 }, { -40027, 10, -4 }, { -3463, 10, -4 }, { -37021, 10, -4 }, { 8093, 10, -4 }, { -25489, 10, -4 }, { -19927, 10, -4 }, { 19238, 10, -4 }, { -18749, 10, -4 }, { 30147, 10, -4 }, { 10342, 10, -4 }, { 24391, 10, -4 }, { 23746, 10, -4 } }, z { { -16973, 10, -4 }, { 5106, 10, -4 }, { 3998, 10, -4 }, { -13434, 10, -4 }, { -4704, 10, -4 }, { -12272, 10, -4 }, { -1955, 10, -4 }, { 2542, 10, -4 }, { -6913, 10, -4 }, { -25123, 10, -4 }, { 3178, 10, -4 }, { -2582, 10, -4 }, { 12172, 10, -4 }, { 16769, 10, -4 }, { 12808, 10, -4 }, { 12909, 10, -4 }, { 17304, 10, -4 }, { -1062, 10, -4 }, { 5684, 10, -4 }, { 17981, 10, -4 }, { 4225, 10, -4 }, { 14368, 10, -4 }, { 614, 10, -4 }, { 1938, 10, -4 }, { -12122, 10, -4 }, { -17959, 10, -4 }, { 1312, 10, -4 }, { -1136, 10, -4 }, { -2319, 10, -4 }, { -5204, 10, -4 }, { -915, 10, -3 }, { -15434, 10, -4 }, { -4876, 10, -4 }, { 2396, 10, -4 }, { -14184, 10, -4 }, { -23401, 10, -4 }, { -32778, 10, -4 }, { -29202, 10, -4 }, { -148, 10, -4 }, { 15794, 10, -4 }, { 24088, 10, -4 }, { 21818, 10, -4 }, { 16806, 10, -4 }, { 24802, 10, -4 }, { 297, 10, -4 }, { 24784, 10, -4 }, { 192, 10, -4 }, { 18762, 10, -4 }, { -6374, 10, -4 }, { -267, 10, -2 }, { 3297, 10, -4 }, { -644, 10, -4 }, { -2906, 10, -4 }, { -11095, 10, -4 }, { -1144, 10, -4 }, { -1827, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0396167E00000001" }, { 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 { 1041667, 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 { 45813, 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 { "10673678 19 18341892975160750403", "10675989 125 18413389847569289673", "11370993 70 18196934594198531520", "11966995 178 18263926545748796357", "12156800 1 16251589656490209774", "12633257 1 17169258437473301100", "12925494 130 18189336776305610129", "13402501 40 18260550013341026900", "13533116 47 18343304734673676141", "13726171 33 16662648524911161020", "14068700 675 17701824276356715146", "14725015 67 18043239150460709722", "15001296 14 18335416842893902369", "15210252 30 17459210524517293166", "15238133 3 17385725824568729426", "16988056 13 18340774758544303012", "17093844 170 18335142003409210800", "19053607 189 18265328593681165745", "20511986 3 17774708870595086277", "20587220 17 18200861912474030797", "20715895 44 18409440414575651137", "20775438 99 18342161294083740079", "21033648 29 18041287637986738619", "21049683 118 17530676602991183443", "21133410 230 18119513364182970402", "21304303 282 17270577403750732734", "21475661 188 18114184163475530699", "21860390 5 18411144610459799118", "21987440 362 17827655947715671556", "22149856 69 18052566506170833491", "23559900 14 18343869909219423874", "238918 7 18263345002127446564", "3388396 114 17632589270354237104", "34797466 226 18273213076474789655", "376196 1 18268143352459512010", "4066623 53 18119536427704000590", "4366758 6 17845922044408891002", "4403749 210 17767393948959707744", "44317340 157 18342181055644395851", "508180 173 18120668936916275202", "513532 50 18409446964575025650", "53794403 172 17969236688279386565", "550186 83 16805321098060433956", "6036956 94 17253425116519984797" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 61077, 10, -2 }, { 1398, 10, -2 }, { 489, 10, -2 }, { 177, 10, -2 }, { 2667, 10, -2 }, { 49, 10, -2 }, { -31, 10, -2 }, { -912, 10, -2 }, { -239, 10, -2 }, { -542, 10, -2 }, { -24, 10, -2 }, { -201, 10, -2 }, { -8, 10, -2 }, { 306, 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 { 1338074, 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 { 3318, 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, 78, 73, 9, 49, 81, 87, 108, 71, 26, 147, 18, 188, 182, 178, 60, 165, 80, 131, 187, 28, 112, 84, 24, 95, 55, 46, 21, 39, 63, 118, 25, 160, 53, 130, 124, 127, 72, 100, 57, 126, 62, 82, 140, 36, 70, 151, 121, 94, 179, 143, 117, 161, 61, 52, 90, 15, 116, 162, 19, 27, 176, 106, 65, 125, 64, 137, 41, 29, 169, 47, 45, 156, 91, 6, 122, 109, 13, 153, 141, 138, 101, 155, 135, 114, 4, 59, 3, 86, 154, 128, 136, 69, 139, 7, 113, 166, 97, 110, 102, 89, 40, 79, 105, 142, 148, 58, 104, 66, 132, 168, 129, 186, 68, 51, 173, 98, 11, 103, 181, 115, 175, 22, 157, 54, 5, 12, 56, 184, 2, 17, 92, 119, 120, 145, 88, 180, 33, 146, 16, 152, 42, 43, 170, 23, 134, 107, 83, 34, 158, 10, 171, 74, 14, 44, 185, 37, 133, 159, 149, 30, 67, 111, 48, 85, 183, 93, 144, 99, 172, 174, 31, 35, 76, 77, 75, 32, 96, 150, 163, 50, 38, 167, 177, 123, 164, 8, 20 } } } } }, 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 -0.19", "11 -0.15", "12 0.62", "13 -0.15", "14 0.51", "15 -0.15", "16 -0.14", "17 -0.15", "18 0.41", "2 -0.87", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "25 0.19", "26 0.16", "27 -0.15", "28 0.16", "29 -0.15", "3 -0.62", "30 0.17", "31 0.14", "39 0.15", "4 -0.62", "40 0.15", "43 0.15", "44 0.15", "45 0.4", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.62", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "6 0.14", "7 -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 { 6, 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 { "9", "1 2 donor", "1 5 acceptor", "3 2 3 18 cation", "3 3 4 12 cation", "3 6 9 10 hydrophobe", "6 16 19 20 21 22 23 rings", "6 3 4 12 18 25 26 rings", "6 5 24 27 28 29 30 rings", "6 7 8 11 13 15 17 rings" } } }, count { heavy-atom 31, 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 } } }