PC-Compounds ::= { { id { id cid 70292601 }, 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 }, element { o, o, n, 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, 1, 2, 2, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 17, 17, 18, 18, 19, 21, 21, 21, 22, 22, 22 }, aid2 { 19, 21, 20, 22, 14, 16, 5, 6, 7, 23, 8, 24, 25, 9, 26, 27, 11, 12, 28, 10, 29, 30, 10, 31, 32, 33, 34, 13, 14, 35, 36, 37, 15, 38, 39, 16, 17, 18, 19, 40, 20, 41, 20, 42, 43, 44, 45, 46, 47 }, order { 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, single, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 4, top 11, bottom 12, below 28, parity any, type tetrahedral } }, 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 }, conformers { { x { { -41343, 10, -4 }, { -50068, 10, -4 }, { -6901, 10, -4 }, { 33315, 10, -4 }, { 32959, 10, -4 }, { 47778, 10, -4 }, { 25499, 10, -4 }, { 41155, 10, -4 }, { 55951, 10, -4 }, { 55501, 10, -4 }, { 11031, 10, -4 }, { 26506, 10, -4 }, { 2506, 10, -4 }, { 5876, 10, -4 }, { -10809, 10, -4 }, { -15153, 10, -4 }, { -19693, 10, -4 }, { -28382, 10, -4 }, { -3287, 10, -3 }, { -37217, 10, -4 }, { -36043, 10, -4 }, { -59599, 10, -4 }, { 2874, 10, -3 }, { 22715, 10, -4 }, { 36878, 10, -4 }, { 52595, 10, -4 }, { 48149, 10, -4 }, { 30112, 10, -4 }, { 41196, 10, -4 }, { 36413, 10, -4 }, { 52073, 10, -4 }, { 66349, 10, -4 }, { 60888, 10, -4 }, { 60684, 10, -4 }, { 2403, 10, -3 }, { 1957, 10, -3 }, { 36504, 10, -4 }, { 6122, 10, -4 }, { 11971, 10, -4 }, { -15718, 10, -4 }, { -3196, 10, -3 }, { -4415, 10, -3 }, { -32942, 10, -4 }, { -28042, 10, -4 }, { -60308, 10, -4 }, { -56896, 10, -4 }, { -69358, 10, -4 } }, y { { -20328, 10, -4 }, { 3232, 10, -4 }, { 22437, 10, -4 }, { -1466, 10, -4 }, { 957, 10, -4 }, { -2138, 10, -4 }, { 9386, 10, -4 }, { -9468, 10, -4 }, { -12557, 10, -4 }, { -10169, 10, -4 }, { 9975, 10, -4 }, { 7512, 10, -4 }, { -839, 10, -4 }, { 21282, 10, -4 }, { -63, 10, -4 }, { 11928, 10, -4 }, { -10835, 10, -4 }, { 12693, 10, -4 }, { -9794, 10, -4 }, { 1987, 10, -4 }, { -32036, 10, -4 }, { 8304, 10, -4 }, { -11275, 10, -4 }, { 583, 10, -4 }, { 10951, 10, -4 }, { 7673, 10, -4 }, { -4902, 10, -4 }, { 19114, 10, -4 }, { -7069, 10, -4 }, { -19305, 10, -4 }, { -22576, 10, -4 }, { -12325, 10, -4 }, { -18188, 10, -4 }, { -793, 10, -4 }, { -2719, 10, -4 }, { 14233, 10, -4 }, { 9912, 10, -4 }, { -9949, 10, -4 }, { 30111, 10, -4 }, { -19774, 10, -4 }, { 21849, 10, -4 }, { -39383, 10, -4 }, { -30086, 10, -4 }, { -36509, 10, -4 }, { 1753, 10, -4 }, { 18445, 10, -4 }, { 8638, 10, -4 } }, z { { 1908, 10, -4 }, { -998, 10, -3 }, { -46, 10, -2 }, { 2886, 10, -4 }, { -12265, 10, -4 }, { 7973, 10, -4 }, { 10269, 10, -4 }, { -19834, 10, -4 }, { 369, 10, -4 }, { -14691, 10, -4 }, { 5694, 10, -4 }, { 25439, 10, -4 }, { 7394, 10, -4 }, { -311, 10, -4 }, { 309, 10, -3 }, { -2936, 10, -4 }, { 4671, 10, -4 }, { -7204, 10, -4 }, { 311, 10, -4 }, { -563, 10, -3 }, { 8107, 10, -4 }, { -66, 10, -3 }, { 4801, 10, -4 }, { -16124, 10, -4 }, { -14558, 10, -4 }, { 6989, 10, -4 }, { 1856, 10, -3 }, { 8036, 10, -4 }, { -30527, 10, -4 }, { -18785, 10, -4 }, { 259, 10, -3 }, { 3821, 10, -4 }, { -19862, 10, -4 }, { -17053, 10, -4 }, { 28481, 10, -4 }, { 30636, 10, -4 }, { 29189, 10, -4 }, { 12114, 10, -4 }, { -1971, 10, -4 }, { 9383, 10, -4 }, { -11894, 10, -4 }, { 8565, 10, -4 }, { 1843, 10, -3 }, { 2111, 10, -4 }, { 8081, 10, -4 }, { 2451, 10, -4 }, { -5579, 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 "0430947900000001" }, { 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 { 749384, 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 { 35558, 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 { "11128504 68 16805608079189940222", "11543360 7 14635143568717277513", "11796584 16 18411419505778824290", "12236239 1 16950280676474210404", "12390115 104 18194117422634995693", "12553582 1 18114165441971569953", "12616971 3 16081078286254321442", "12788726 201 17677325000931920569", "13402501 40 18272654532419537590", "13533116 47 16630520747823361672", "13544592 145 18272649047724623049", "13544653 18 17489593346496985112", "13914758 101 16271932567598706441", "14251751 18 18410294727000838134", "14386348 63 18272368663722353182", "14617045 38 18336548231304478515", "14790565 3 18046626707828170173", "15475509 8 18267877094541706093", "15537594 2 17676201360403969523", "15880784 105 16916774236807943855", "16752209 62 18114171991406475120", "17804303 29 18335415807595345409", "17870717 6 18409173190316272079", "19141452 34 17846491560808300711", "193927 3 17918004862526048934", "19862831 5 17385725790135332760", "200 152 16773790377155871624", "20374829 77 18410855456033758574", "20403669 9 18201719518542021670", "20645477 70 17632567258677829940", "21065201 7 18336536175040790808", "21267235 1 18261111916050441211", "21307412 95 18342182133175051911", "21315764 119 18115027381567514150", "2215653 11 18201432563070931885", "23175994 123 17846776317140330801", "23379529 103 17974579301078395187", "23557571 272 18342452591623912072", "23559900 14 18410288151020760168", "23569943 247 17914898639236556375", "2838139 119 14418132954812515614", "3004659 81 18186241719349142766", "335352 9 18335416868710691781", "345986 75 15697438789805085010", "3633792 109 15051457038479847973", "44062 13 18336266829432038647", "5104073 3 18263352754585595345", "59755656 215 18339358570129512183", "6823239 73 18410851105437603544", "9709674 26 18119525685615837203" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 43603, 10, -2 }, { 1277, 10, -2 }, { 219, 10, -2 }, { 152, 10, -2 }, { 85, 10, -2 }, { 96, 10, -2 }, { -25, 10, -2 }, { 514, 10, -2 }, { 306, 10, -2 }, { -212, 10, -2 }, { -29, 10, -2 }, { 2, 10, 0 }, { 1, 10, -2 }, { 195, 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 { 928851, 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 { 2424, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 20, 14, 11, 8, 12, 15, 16, 19, 10, 21, 17, 7, 18, 5, 9, 13, 23, 6, 4, 2, 22, 3 } } } } }, 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 { "18", "1 -0.36", "11 -0.14", "13 -0.15", "14 0.16", "16 0.31", "17 -0.15", "18 -0.15", "19 0.08", "2 -0.36", "20 0.08", "21 0.28", "22 0.28", "3 -0.62", "38 0.15", "39 0.15", "40 0.15", "41 0.15", "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 { 52, 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 { "7", "1 1 acceptor", "1 12 hydrophobe", "1 2 acceptor", "1 3 acceptor", "6 15 16 17 18 19 20 rings", "6 3 11 13 14 15 16 rings", "6 4 5 6 8 9 10 rings" } } }, count { heavy-atom 22, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }