PC-Compounds ::= { { id { id cid 22478975 }, 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 }, element { o, o, o, 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 } }, bonds { aid1 { 1, 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, 13, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 22, 23, 23, 24, 24, 26, 26, 27, 27, 28, 29, 29, 29 }, aid2 { 20, 29, 14, 25, 7, 14, 34, 15, 25, 38, 19, 46, 47, 10, 11, 12, 13, 16, 14, 17, 18, 12, 30, 13, 31, 32, 33, 19, 24, 23, 35, 21, 36, 22, 37, 26, 21, 22, 39, 40, 25, 41, 27, 42, 28, 43, 28, 44, 45, 48, 49, 50 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, single, double, double, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 16, ltop 8, lbottom 35, right 23, rtop 41, rbottom 25, 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 }, conformers { { x { { 96434, 10, -4 }, { 35661, 10, -4 }, { -4951, 10, -3 }, { 33756, 10, -4 }, { -53851, 10, -4 }, { -67386, 10, -4 }, { 20002, 10, -4 }, { -7505, 10, -4 }, { 55407, 10, -4 }, { 14941, 10, -4 }, { 11309, 10, -4 }, { 1188, 10, -4 }, { -2444, 10, -4 }, { 406, 10, -2 }, { -68005, 10, -4 }, { -21845, 10, -4 }, { 61608, 10, -4 }, { 62462, 10, -4 }, { -74522, 10, -4 }, { 82877, 10, -4 }, { 75502, 10, -4 }, { 76358, 10, -4 }, { -31375, 10, -4 }, { -7506, 10, -3 }, { -45877, 10, -4 }, { -88466, 10, -4 }, { -89004, 10, -4 }, { -95709, 10, -4 }, { 102455, 10, -4 }, { 21597, 10, -4 }, { 14453, 10, -4 }, { -257, 10, -3 }, { -8814, 10, -4 }, { 39145, 10, -4 }, { -24802, 10, -4 }, { 56307, 10, -4 }, { 57539, 10, -4 }, { -49133, 10, -4 }, { 79936, 10, -4 }, { 8205, 10, -3 }, { -28927, 10, -4 }, { -70715, 10, -4 }, { -9382, 10, -3 }, { -94659, 10, -4 }, { -106567, 10, -4 }, { -57304, 10, -4 }, { -7251, 10, -3 }, { 113265, 10, -4 }, { 99263, 10, -4 }, { 100758, 10, -4 } }, y { { 4136, 10, -4 }, { 17697, 10, -4 }, { -19891, 10, -4 }, { -4886, 10, -4 }, { 3123, 10, -4 }, { 28054, 10, -4 }, { -719, 10, -3 }, { -11782, 10, -4 }, { 6243, 10, -4 }, { -19785, 10, -4 }, { 3111, 10, -4 }, { -22081, 10, -4 }, { 814, 10, -4 }, { 7005, 10, -4 }, { 3697, 10, -4 }, { -14183, 10, -4 }, { -5906, 10, -4 }, { 17712, 10, -4 }, { 15892, 10, -4 }, { 4831, 10, -4 }, { -6621, 10, -4 }, { 16998, 10, -4 }, { -4604, 10, -4 }, { -8197, 10, -4 }, { -8222, 10, -4 }, { 16209, 10, -4 }, { -7879, 10, -4 }, { 4323, 10, -4 }, { -8617, 10, -4 }, { -27905, 10, -4 }, { 13103, 10, -4 }, { -31962, 10, -4 }, { 9066, 10, -4 }, { -12896, 10, -4 }, { -24632, 10, -4 }, { -14961, 10, -4 }, { 27248, 10, -4 }, { 12083, 10, -4 }, { -16362, 10, -4 }, { 25949, 10, -4 }, { 592, 10, -3 }, { -1805, 10, -3 }, { 25648, 10, -4 }, { -17126, 10, -4 }, { 4569, 10, -4 }, { 28317, 10, -4 }, { 36761, 10, -4 }, { -733, 10, -3 }, { -15908, 10, -4 }, { -1218, 10, -3 } }, z { { 2164, 10, -4 }, { -5245, 10, -4 }, { -1317, 10, -4 }, { 1014, 10, -4 }, { 351, 10, -4 }, { 2074, 10, -4 }, { 608, 10, -4 }, { -16, 10, -3 }, { -776, 10, -4 }, { 3817, 10, -4 }, { -2983, 10, -4 }, { 3433, 10, -4 }, { -3367, 10, -4 }, { -1832, 10, -4 }, { 288, 10, -4 }, { -548, 10, -4 }, { -2805, 10, -4 }, { 2205, 10, -4 }, { 1133, 10, -4 }, { 1195, 10, -4 }, { -1807, 10, -4 }, { 3202, 10, -4 }, { -5, 10, -3 }, { -635, 10, -4 }, { -422, 10, -4 }, { 1054, 10, -4 }, { -715, 10, -4 }, { 129, 10, -4 }, { -6, 10, -4 }, { 6641, 10, -4 }, { -5646, 10, -4 }, { 5982, 10, -4 }, { -6419, 10, -4 }, { 418, 10, -3 }, { -1187, 10, -4 }, { -5566, 10, -4 }, { 3857, 10, -4 }, { 1043, 10, -4 }, { -3574, 10, -4 }, { 5558, 10, -4 }, { 863, 10, -4 }, { -1323, 10, -4 }, { 1706, 10, -4 }, { -1433, 10, -4 }, { 67, 10, -4 }, { 2159, 10, -4 }, { 2667, 10, -4 }, { 1174, 10, -4 }, { 7519, 10, -4 }, { -10223, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0157007F00000001" }, { 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 { 1167052, 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 { 50749, 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 { "10 15 17967531264435323171", "10050765 1 18121780525939333167", "10580692 12 18412545388642629358", "106641 1 11746936495248722966", "10674148 151 18260826021346616168", "10883706 142 18187085066411476723", "10904742 90 18413669115132925423", "11061554 47 18412537722232196344", "11409948 35 18201723891732021406", "12013929 2 18410576172123508034", "12522641 33 17989210343811970390", "12539745 222 12540682713737312655", "13248334 5 18122063096608854699", "14150022 121 14707195592705434599", "14251764 18 18113334211470991603", "14251764 46 18410292518865142219", "14344974 52 17489580208492668067", "14428016 86 18412546505007000867", "14918687 75 12829500280711242969", "15289351 153 18342171142005464552", "15347591 1 18045789150175541944", "15461852 350 17703785955973162207", "15510794 2 18342744026318753950", "155225 1 18412545393364988081", "1577012 14 18410566293303536515", "15840311 113 18113621222803348948", "16087824 20 18408604734115011596", "16728433 110 10231750094113826043", "16989713 51 17273404184170025415", "1754911 235 18272365374410433389", "1818759 1 8142087567483719145", "20105231 36 11602811382041633920", "20505436 4 18411973668166491103", "21150785 3 13326856629940731267", "21403212 168 18408886239636196762", "21585482 111 18189613852966986045", "21591340 7 18409727387379629463", "21792934 111 17989199366465944200", "21792961 116 17775008981556278579", "22224240 67 17821728347243360371", "232437 2 18410856568282764031", "23524908 199 17846224311391210582", "24771293 8 18260550001083885877", "249057 3 15697995266661925225", "306946 40 17060046087171270688", "3092352 35 18040996258520616099", "3178227 256 14345796058650037670", "335352 9 18335985346012631958", "33684 2 18342738520497156150", "3633792 109 18272656732059854418", "395649 100 18336824304041097119", "4073 2 18187088369331635227", "4339292 15 16486401223128718271", "44280117 145 18196089073968083551", "5381727 24 18410572916190586227", "5385378 56 17894627024595294346", "54039377 194 8934994872481618705", "5758199 1 18113616785690571275", "636775 72 18410575081281481857", "67123 10 18413388743999213191", "99344 41 18412826901805093254" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 56426, 10, -2 }, { 3788, 10, -2 }, { 208, 10, -2 }, { 64, 10, -2 }, { 89, 10, -2 }, { 39, 10, -2 }, { 0, 10, 0 }, { 1247, 10, -2 }, { -112, 10, -2 }, { 148, 10, -2 }, { -16, 10, -2 }, { -1, 10, -1 }, { 0, 10, 0 }, { -12, 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 { 1221097, 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 { 3071, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 6, 4, 7, 5, 10, 2, 8, 3, 9 } } } } }, 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 { "47", "1 -0.36", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.54", "15 0.12", "16 -0.18", "17 -0.15", "18 -0.15", "19 0.1", "2 -0.57", "20 0.08", "21 -0.15", "22 -0.15", "23 -0.14", "24 -0.15", "25 0.62", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.28", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.37", "35 0.15", "36 0.15", "37 0.15", "38 0.37", "39 0.15", "4 -0.55", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.4", "47 0.4", "5 -0.55", "6 -0.9", "7 0.12", "8 0.03", "9 0.09" } }, { 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "1 6 cation", "1 6 donor", "6 15 19 24 26 27 28 rings", "6 7 8 10 11 12 13 rings", "6 9 17 18 20 21 22 rings" } } }, count { heavy-atom 29, 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 4 } } }