PC-Compounds ::= { { id { id cid 6016296 }, 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 }, element { br, o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 11, 11, 11, 12, 12, 13, 15, 15, 16, 16, 17, 18, 19, 19, 20, 20, 22, 23, 23, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 22, 10, 17, 25, 18, 26, 14, 21, 35, 8, 10, 12, 14, 28, 10, 13, 14, 13, 15, 16, 19, 20, 27, 18, 29, 17, 30, 21, 21, 22, 31, 23, 32, 24, 24, 33, 34, 36, 37, 38, 39, 40, 41 }, order { single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, double, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 9, ltop 10, lbottom 14, right 13, rtop 27, rbottom 11, 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 }, conformers { { x { { -69701, 10, -4 }, { -19869, 10, -4 }, { 47499, 10, -4 }, { 47944, 10, -4 }, { 5897, 10, -4 }, { 60756, 10, -4 }, { -24998, 10, -4 }, { -17102, 10, -4 }, { -3058, 10, -4 }, { -16818, 10, -4 }, { 21859, 10, -4 }, { -38855, 10, -4 }, { 8237, 10, -4 }, { -3539, 10, -4 }, { 28502, 10, -4 }, { 28279, 10, -4 }, { 41341, 10, -4 }, { 41566, 10, -4 }, { -46085, 10, -4 }, { -45759, 10, -4 }, { 47986, 10, -4 }, { -60032, 10, -4 }, { -59706, 10, -4 }, { -66842, 10, -4 }, { 45977, 10, -4 }, { 46523, 10, -4 }, { 7496, 10, -4 }, { -21224, 10, -4 }, { 23569, 10, -4 }, { 23171, 10, -4 }, { -41089, 10, -4 }, { -41112, 10, -4 }, { -65025, 10, -4 }, { -77707, 10, -4 }, { 639, 10, -2 }, { 35427, 10, -4 }, { 5007, 10, -3 }, { 51501, 10, -4 }, { 50168, 10, -4 }, { 36053, 10, -4 }, { 52485, 10, -4 } }, y { { -7545, 10, -4 }, { 6894, 10, -4 }, { -23314, 10, -4 }, { 2286, 10, -3 }, { -4326, 10, -4 }, { -1638, 10, -4 }, { 338, 10, -4 }, { -294, 10, -3 }, { 1993, 10, -4 }, { 3561, 10, -4 }, { 2573, 10, -4 }, { 386, 10, -4 }, { 4047, 10, -4 }, { -2163, 10, -4 }, { 13513, 10, -4 }, { -9781, 10, -4 }, { -11195, 10, -4 }, { 12098, 10, -4 }, { -3005, 10, -4 }, { 3827, 10, -4 }, { -256, 10, -4 }, { -2955, 10, -4 }, { 3876, 10, -4 }, { 486, 10, -4 }, { -32196, 10, -4 }, { 24862, 10, -4 }, { 7115, 10, -4 }, { -5547, 10, -4 }, { 23184, 10, -4 }, { -18361, 10, -4 }, { -573, 10, -3 }, { 6585, 10, -4 }, { 6553, 10, -4 }, { 575, 10, -4 }, { 703, 10, -3 }, { -34724, 10, -4 }, { -2774, 10, -3 }, { -41374, 10, -4 }, { 16165, 10, -4 }, { 26808, 10, -4 }, { 33576, 10, -4 } }, z { { 2569, 10, -3 }, { -23275, 10, -4 }, { -5935, 10, -4 }, { 6771, 10, -4 }, { 14834, 10, -4 }, { 5087, 10, -4 }, { -1034, 10, -4 }, { 10096, 10, -4 }, { -6648, 10, -4 }, { -1197, 10, -3 }, { -8851, 10, -4 }, { -1198, 10, -4 }, { -13731, 10, -4 }, { 7476, 10, -4 }, { -3306, 10, -4 }, { -9715, 10, -4 }, { -5032, 10, -4 }, { 1376, 10, -4 }, { 10295, 10, -4 }, { -12876, 10, -4 }, { 513, 10, -4 }, { 10115, 10, -4 }, { -13059, 10, -4 }, { -1563, 10, -4 }, { 5119, 10, -4 }, { 2082, 10, -3 }, { -24142, 10, -4 }, { 18952, 10, -4 }, { -2601, 10, -4 }, { -14034, 10, -4 }, { 19542, 10, -4 }, { -22225, 10, -4 }, { -22143, 10, -4 }, { -1873, 10, -4 }, { 8183, 10, -4 }, { 6579, 10, -4 }, { 1424, 10, -3 }, { 2927, 10, -4 }, { 2638, 10, -3 }, { 23353, 10, -4 }, { 23659, 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 "005BCD2800000001" }, { 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 { 103187, 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 { 50747, 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 { "10554248 39 16414919635006481349", "10906281 52 16056333811932029879", "10912923 1 17346595292246869615", "11646440 116 18113907073935054281", "11719270 70 16226036795875772995", "11963148 33 16153706561456174459", "12236239 1 16917348143328393380", "12596602 18 18131072654031619651", "12616971 3 17704068473761509077", "12661589 4 16732986414465763938", "12730499 353 18335423478522870154", "13533116 47 18413390912936670186", "13782708 43 18114184103541433851", "13862211 1 16226051119612666947", "13955234 65 18342450440288090450", "14251764 18 16559036004656512411", "14294032 229 15359371919594806407", "14341114 328 17132114636879544359", "14790565 3 15626229043717178145", "15131766 46 17772171253303389545", "15183329 4 16917068871749436161", "15238133 3 15769775749494395734", "17844677 252 18341896251456270077", "17909252 39 17750508469285937282", "18222031 100 15864076481121346117", "19377110 9 17418098693775175331", "20028762 73 17095812117574438211", "21033648 29 18261657229950741341", "21130935 74 18409455786933945091", "21267235 1 16515698762464016923", "21344244 78 17631720562200784970", "21781051 124 15430615977659066633", "21814621 53 18336267847555267313", "220451 1 18343589568061117759", "2303208 19 17967541155592245827", "23081809 10 17132114650202068269", "23522609 53 16845027813361933249", "23536379 177 18272088275710004557", "23559900 14 17458636626750191438", "23569914 152 16962907275383559039", "23569943 247 17534058571582344227", "3004659 81 15769788931155326748", "3178227 256 18411694397377174712", "3663271 9 17988930002658730123", "397830 11 18190465055006546025", "4073 2 18337953518527977378", "4340502 62 18342744039124216014", "5104073 3 18340771429485959705", "59755656 215 17167860829329782139", "6700243 42 16009874900972276550", "8988823 20 18343300353875079590" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 5017, 10, -1 }, { 182, 10, -1 }, { 193, 10, -2 }, { 188, 10, -2 }, { 1511, 10, -2 }, { 86, 10, -2 }, { 111, 10, -2 }, { 6, 10, 0 }, { 342, 10, -2 }, { 81, 10, -2 }, { -49, 10, -2 }, { -379, 10, -2 }, { 31, 10, -2 }, { 379, 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 { 1077627, 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 { 2844, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 3, 2, 4 } } } } }, 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 { "35", "1 -0.11", "10 0.62", "11 0.03", "12 0.12", "13 -0.18", "14 0.62", "15 -0.15", "16 -0.15", "17 0.08", "18 0.08", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.08", "22 0.11", "23 -0.15", "24 -0.15", "25 0.28", "26 0.28", "27 0.15", "28 0.37", "29 0.15", "3 -0.36", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.45", "4 -0.36", "5 -0.57", "6 -0.53", "7 -0.18", "8 -0.43", "9 0.03" } }, { 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 { 44, 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 { "10", "1 1 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 8 donor", "5 7 8 9 10 14 rings", "6 11 15 16 17 18 21 rings", "6 12 19 20 22 23 24 rings" } } }, count { heavy-atom 26, 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 } } }