PC-Compounds ::= { { id { id cid 70539129 }, 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, 63, 64, 65, 66, 67 }, element { o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 28, 28, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 16, 25, 28, 26, 29, 27, 30, 8, 9, 10, 11, 12, 16, 13, 15, 45, 13, 14, 31, 11, 32, 33, 12, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 17, 46, 47, 18, 19, 20, 48, 21, 49, 50, 51, 52, 53, 54, 55, 22, 56, 23, 24, 26, 57, 25, 58, 27, 27, 59, 60, 61, 62, 63, 64, 65, 66, 67 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 13, bottom 14, below 31, parity any, type tetrahedral }, planar { left 18, ltop 16, lbottom 49, right 21, rtop 56, rbottom 22, 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, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67 }, conformers { { x { { -2965, 10, -4 }, { -52923, 10, -4 }, { -72036, 10, -4 }, { -74868, 10, -4 }, { 35404, 10, -4 }, { 9756, 10, -4 }, { 713, 10, -2 }, { 46871, 10, -4 }, { 33794, 10, -4 }, { 23143, 10, -4 }, { 22137, 10, -4 }, { 11082, 10, -4 }, { 59363, 10, -4 }, { 48149, 10, -4 }, { 82897, 10, -4 }, { -2139, 10, -4 }, { 95558, 10, -4 }, { -14676, 10, -4 }, { 93254, 10, -4 }, { 107897, 10, -4 }, { -24774, 10, -4 }, { -37896, 10, -4 }, { -48927, 10, -4 }, { -39284, 10, -4 }, { -51702, 10, -4 }, { -61345, 10, -4 }, { -62731, 10, -4 }, { -41159, 10, -4 }, { -69759, 10, -4 }, { -83421, 10, -4 }, { 45319, 10, -4 }, { 3221, 10, -3 }, { 42312, 10, -4 }, { 23717, 10, -4 }, { 21147, 10, -4 }, { 24247, 10, -4 }, { 20784, 10, -4 }, { 2135, 10, -4 }, { 12138, 10, -4 }, { 58379, 10, -4 }, { 6096, 10, -3 }, { 47565, 10, -4 }, { 40602, 10, -4 }, { 57784, 10, -4 }, { 69613, 10, -4 }, { 84844, 10, -4 }, { 8095, 10, -3 }, { 97621, 10, -4 }, { -15439, 10, -4 }, { 85895, 10, -4 }, { 102535, 10, -4 }, { 89877, 10, -4 }, { 109793, 10, -4 }, { 116805, 10, -4 }, { 106556, 10, -4 }, { -23616, 10, -4 }, { -47296, 10, -4 }, { -30499, 10, -4 }, { -33486, 10, -4 }, { -37411, 10, -4 }, { -43992, 10, -4 }, { -66737, 10, -4 }, { -62731, 10, -4 }, { -79321, 10, -4 }, { -92677, 10, -4 }, { -85877, 10, -4 }, { -7872, 10, -3 } }, y { { -27095, 10, -4 }, { 27049, 10, -4 }, { -15752, 10, -4 }, { 11648, 10, -4 }, { 4612, 10, -4 }, { -7636, 10, -4 }, { 5562, 10, -4 }, { 9265, 10, -4 }, { -9925, 10, -4 }, { 11486, 10, -4 }, { -14847, 10, -4 }, { 6988, 10, -4 }, { 1591, 10, -4 }, { 24395, 10, -4 }, { -2047, 10, -4 }, { -14801, 10, -4 }, { 1343, 10, -4 }, { -7123, 10, -4 }, { -1789, 10, -4 }, { -6216, 10, -4 }, { -12609, 10, -4 }, { -6259, 10, -4 }, { -14047, 10, -4 }, { 7544, 10, -4 }, { 1356, 10, -3 }, { -8032, 10, -4 }, { 5771, 10, -4 }, { 34271, 10, -4 }, { -29775, 10, -4 }, { 12866, 10, -4 }, { 7228, 10, -4 }, { -12765, 10, -4 }, { -15564, 10, -4 }, { 2231, 10, -3 }, { 9634, 10, -4 }, { -13265, 10, -4 }, { -25617, 10, -4 }, { 11752, 10, -4 }, { 10215, 10, -4 }, { -9128, 10, -4 }, { 3144, 10, -4 }, { 27348, 10, -4 }, { 2994, 10, -3 }, { 27996, 10, -4 }, { 4053, 10, -4 }, { 103, 10, -4 }, { -12821, 10, -4 }, { 12083, 10, -4 }, { 2388, 10, -4 }, { 493, 10, -3 }, { -505, 10, -4 }, { -1211, 10, -3 }, { -3942, 10, -4 }, { -3374, 10, -4 }, { -17045, 10, -4 }, { -22388, 10, -4 }, { -24732, 10, -4 }, { 13377, 10, -4 }, { 33643, 10, -4 }, { 31272, 10, -4 }, { 44821, 10, -4 }, { -34261, 10, -4 }, { -32009, 10, -4 }, { -34345, 10, -4 }, { 1773, 10, -3 }, { 2999, 10, -4 }, { 19032, 10, -4 } }, z { { -9529, 10, -4 }, { 189, 10, -4 }, { 9999, 10, -4 }, { 7147, 10, -4 }, { -6302, 10, -4 }, { -10484, 10, -4 }, { 4319, 10, -4 }, { 1491, 10, -4 }, { -4928, 10, -4 }, { -2047, 10, -4 }, { -13476, 10, -4 }, { -10335, 10, -4 }, { -3092, 10, -4 }, { -277, 10, -4 }, { -93, 10, -4 }, { -9374, 10, -4 }, { 7961, 10, -4 }, { -7989, 10, -4 }, { 2277, 10, -3 }, { 2964, 10, -4 }, { -1116, 10, -4 }, { 1039, 10, -4 }, { 454, 10, -3 }, { -411, 10, -4 }, { 1637, 10, -4 }, { 6589, 10, -4 }, { 5139, 10, -4 }, { -3407, 10, -4 }, { 11275, 10, -4 }, { -4196, 10, -4 }, { 12186, 10, -4 }, { 5557, 10, -4 }, { -8782, 10, -4 }, { -3514, 10, -4 }, { 8593, 10, -4 }, { -24129, 10, -4 }, { -12024, 10, -4 }, { -6265, 10, -4 }, { -20764, 10, -4 }, { -1245, 10, -4 }, { -1384, 10, -3 }, { -10819, 10, -4 }, { 5392, 10, -4 }, { 3496, 10, -4 }, { 14248, 10, -4 }, { -10675, 10, -4 }, { 722, 10, -4 }, { 6994, 10, -4 }, { -13081, 10, -4 }, { 27289, 10, -4 }, { 28455, 10, -4 }, { 24212, 10, -4 }, { -7578, 10, -4 }, { 8664, 10, -4 }, { 3905, 10, -4 }, { 3507, 10, -4 }, { 5515, 10, -4 }, { -2855, 10, -4 }, { 4385, 10, -4 }, { -13254, 10, -4 }, { -4195, 10, -4 }, { 175, 10, -3 }, { 19374, 10, -4 }, { 14032, 10, -4 }, { -1, 10, -1 }, { -8249, 10, -4 }, { -11923, 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 "043457790000000D" }, { 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 { 982796, 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 { 50755, 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 18413388722060289511", "100830 39 18409449159182332501", "10100884 174 17898012580028083931", "10299344 5 17458344144125721914", "10533779 47 17846227640154940190", "10625338 131 18272088280021576120", "10674148 151 18334290982163238632", "11315181 36 10737280247644847023", "12838862 33 18131340895633783844", "13673619 4 14418129630586917414", "14251764 18 18041001773353101822", "14344974 52 15984811666960923751", "15289351 153 17846216593435114930", "15419008 145 18334288739489514536", "16991971 28 12324240539038381586", "1818759 1 14056719033207762082", "19315958 150 17704074002561176030", "19611394 137 18117853316020186499", "20105231 36 12829489247119828360", "21150785 3 11239998962981676286", "21267235 1 11458426838205108415", "21403212 168 18272931622798861950", "21591340 7 17988636415478547702", "23559900 14 17981333283797259247", "246663 6 15357694189642435426", "2838139 119 18130782395329772172", "397638 26 18131345341484098298", "5104073 3 18338248063855028627", "54039377 194 12324244962131691978", "5470011 282 8142087577070510746", "636775 8 12031493412185724429", "9995097 26 12251904785585209426" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 57897, 10, -2 }, { 3306, 10, -2 }, { 268, 10, -2 }, { 117, 10, -2 }, { 5315, 10, -2 }, { 77, 10, -2 }, { 26, 10, -2 }, { 94, 10, -2 }, { 1521, 10, -2 }, { -575, 10, -2 }, { -5, 10, -2 }, { 13, 10, -1 }, { -42, 10, -2 }, { 123, 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 { 1173747, 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 { 3401, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 13, 15, 18, 70, 10, 47, 74, 50, 62, 33, 77, 20, 67, 32, 68, 43, 78, 21, 23, 53, 45, 40, 24, 55, 54, 81, 12, 19, 41, 42, 51, 64, 29, 57, 80, 37, 73, 76, 38, 26, 65, 22, 75, 17, 59, 56, 1, 6, 79, 9, 35, 44, 39, 30, 48, 31, 4, 72, 60, 8, 36, 3, 2, 7, 16, 71, 11, 14, 63, 52, 61, 28, 27, 69, 25, 34, 5, 46, 58, 49, 66 } } } } }, 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 { "31", "1 -0.57", "10 0.27", "11 0.3", "12 0.3", "13 0.27", "15 0.27", "16 0.62", "18 -0.14", "2 -0.36", "21 -0.18", "22 0.03", "23 -0.15", "24 -0.15", "25 0.08", "26 0.08", "27 0.08", "28 0.28", "29 0.28", "3 -0.36", "30 0.28", "4 -0.36", "45 0.36", "49 0.15", "5 -0.81", "56 0.15", "57 0.15", "58 0.15", "6 -0.66", "7 -0.9", "8 0.27", "9 0.27" } }, { 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 { 122, 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 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 7 cation", "1 7 donor", "3 17 19 20 hydrophobe", "6 22 23 24 25 26 27 rings", "6 5 6 9 10 11 12 rings" } } }, count { heavy-atom 30, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }