PC-Compounds ::= { { id { id cid 54732973 }, 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 }, element { o, o, o, o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 7, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 12, 13, 13, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 20, 21, 21, 22, 23, 24, 25, 25, 25, 26, 27, 27, 28, 28, 28, 29, 29, 29, 30, 32, 32, 33 }, aid2 { 14, 41, 15, 42, 17, 43, 19, 20, 51, 23, 52, 22, 30, 57, 31, 16, 28, 29, 31, 55, 56, 14, 15, 16, 34, 14, 17, 18, 35, 36, 19, 20, 22, 37, 21, 25, 19, 23, 24, 26, 27, 24, 26, 31, 38, 39, 40, 30, 32, 44, 45, 46, 47, 48, 49, 50, 33, 33, 53, 54 }, order { single, single, single, single, single, single, double, single, single, single, single, double, 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, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 12, above 14, top 15, bottom 16, below 34, parity any, type tetrahedral }, tetrahedral { center 13, above 14, top 17, bottom 18, below 35, parity any, type tetrahedral }, tetrahedral { center 14, above 1, top 13, bottom 12, below 36, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 2, top 12, bottom 19, below 20, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 10, top 12, bottom 22, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 3, top 13, bottom 21, below 25, parity clockwise, 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, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, conformers { { x { { 3543, 10, -4 }, { 25845, 10, -4 }, { -22545, 10, -4 }, { 1573, 10, -4 }, { 14114, 10, -4 }, { -18834, 10, -4 }, { 30671, 10, -4 }, { -35618, 10, -4 }, { 33645, 10, -4 }, { 40597, 10, -4 }, { 10797, 10, -4 }, { 15699, 10, -4 }, { -9635, 10, -4 }, { 2187, 10, -4 }, { 15431, 10, -4 }, { 27323, 10, -4 }, { -23758, 10, -4 }, { -9887, 10, -4 }, { 231, 10, -3 }, { 17439, 10, -4 }, { -31394, 10, -4 }, { 26792, 10, -4 }, { -19026, 10, -4 }, { 22105, 10, -4 }, { -32324, 10, -4 }, { -29372, 10, -4 }, { -41123, 10, -4 }, { 50969, 10, -4 }, { 41838, 10, -4 }, { -37077, 10, -4 }, { 2295, 10, -3 }, { -48623, 10, -4 }, { -46611, 10, -4 }, { 17115, 10, -4 }, { -7026, 10, -4 }, { 385, 10, -4 }, { 2623, 10, -3 }, { -27532, 10, -4 }, { -42101, 10, -4 }, { -34038, 10, -4 }, { 4827, 10, -4 }, { 26183, 10, -4 }, { -17908, 10, -4 }, { -43072, 10, -4 }, { 49344, 10, -4 }, { 52049, 10, -4 }, { 608, 10, -2 }, { 36086, 10, -4 }, { 39004, 10, -4 }, { 52213, 10, -4 }, { 13113, 10, -4 }, { -11627, 10, -4 }, { -56086, 10, -4 }, { -52553, 10, -4 }, { 2135, 10, -4 }, { 10057, 10, -4 }, { -4184, 10, -3 } }, y { { 26174, 10, -4 }, { 5267, 10, -4 }, { 28462, 10, -4 }, { 2107, 10, -4 }, { -21043, 10, -4 }, { -16278, 10, -4 }, { -5784, 10, -4 }, { -27786, 10, -4 }, { -33277, 10, -4 }, { 12608, 10, -4 }, { -34647, 10, -4 }, { 13497, 10, -4 }, { 16986, 10, -4 }, { 14898, 10, -4 }, { 2751, 10, -4 }, { 10888, 10, -4 }, { 20016, 10, -4 }, { 4898, 10, -4 }, { 3331, 10, -4 }, { -11412, 10, -4 }, { 7331, 10, -4 }, { -3274, 10, -4 }, { -4931, 10, -4 }, { -14339, 10, -4 }, { 27721, 10, -4 }, { -4511, 10, -4 }, { 7485, 10, -4 }, { 10579, 10, -4 }, { 25881, 10, -4 }, { -1587, 10, -3 }, { -2827, 10, -3 }, { -3899, 10, -4 }, { -15558, 10, -4 }, { 2329, 10, -3 }, { 25803, 10, -4 }, { 614, 10, -3 }, { 17638, 10, -4 }, { 37197, 10, -4 }, { 30376, 10, -4 }, { 21979, 10, -4 }, { 34068, 10, -4 }, { -2013, 10, -4 }, { 36559, 10, -4 }, { 16542, 10, -4 }, { 16607, 10, -4 }, { 53, 10, -4 }, { 13323, 10, -4 }, { 26929, 10, -4 }, { 33881, 10, -4 }, { 27723, 10, -4 }, { -16911, 10, -4 }, { -15535, 10, -4 }, { -3624, 10, -4 }, { -2434, 10, -3 }, { -30109, 10, -4 }, { -44292, 10, -4 }, { -34316, 10, -4 } }, z { { 1457, 10, -3 }, { -22558, 10, -4 }, { 13571, 10, -4 }, { -33238, 10, -4 }, { -17411, 10, -4 }, { -19962, 10, -4 }, { 24697, 10, -4 }, { -511, 10, -3 }, { 12344, 10, -4 }, { 2015, 10, -4 }, { 9308, 10, -4 }, { -1919, 10, -4 }, { -3854, 10, -4 }, { 5921, 10, -4 }, { -13122, 10, -4 }, { 7903, 10, -4 }, { 2129, 10, -4 }, { -12755, 10, -4 }, { -21049, 10, -4 }, { -8006, 10, -4 }, { 5818, 10, -4 }, { 13276, 10, -4 }, { -12142, 10, -4 }, { 4313, 10, -4 }, { -8162, 10, -4 }, { -1616, 10, -4 }, { 15981, 10, -4 }, { 12122, 10, -4 }, { -3995, 10, -4 }, { 141, 10, -3 }, { 9053, 10, -4 }, { 18877, 10, -4 }, { 11591, 10, -4 }, { -6656, 10, -4 }, { -9908, 10, -4 }, { 12262, 10, -4 }, { 16501, 10, -4 }, { -10891, 10, -4 }, { -3955, 10, -4 }, { -1733, 10, -3 }, { 9039, 10, -4 }, { -28987, 10, -4 }, { 10834, 10, -4 }, { 21668, 10, -4 }, { 21132, 10, -4 }, { 14911, 10, -4 }, { 8094, 10, -4 }, { -13229, 10, -4 }, { 2945, 10, -4 }, { -7051, 10, -4 }, { -26135, 10, -4 }, { -26433, 10, -4 }, { 26763, 10, -4 }, { 13981, 10, -4 }, { 6568, 10, -4 }, { 12374, 10, -4 }, { -1479, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "034328AD00000004" }, { 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 { 1162084, 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 { 91537, 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 { "10675989 125 17192066358588342545", "10863032 1 18338793408072754472", "11421498 54 17898886588333214685", "11578080 2 17968651605932396628", "11595378 159 18341900709827027657", "11640471 11 12607114046719558277", "12166972 35 8214151728452672641", "12363563 72 15430033262192288679", "12422481 6 17346594124485458142", "12553582 1 18336841895719823319", "12633257 1 18202004378032089577", "12930653 34 18408597050423423348", "13140716 1 17980201112636127945", "13224815 77 18260551117057795233", "13583140 156 18339630183640141765", "13726171 33 17699885897381688368", "13782708 43 16226873447547926842", "14223421 5 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{ 867, 10, -2 }, { 346, 10, -2 }, { 224, 10, -2 }, { 179, 10, -2 }, { 146, 10, -2 }, { -96, 10, -2 }, { 22, 10, -2 }, { 453, 10, -2 }, { -7, 10, -1 }, { 8, 10, -1 }, { -24, 10, -2 }, { 12, 10, -2 }, { -6, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1365656, 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 { 3237, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 4, 11, 7, 6, 1, 10, 8, 3, 9, 2, 5, 12 } } } } }, 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 { "42", "1 -0.68", "10 -0.81", "11 -0.8", "13 0.14", "14 0.28", "15 0.48", "16 0.33", "17 0.42", "18 -0.12", "19 0.49", "2 -0.68", "20 -0.06", "21 -0.14", "22 0.49", "23 0.05", "24 0.03", "26 0.03", "27 -0.15", "28 0.27", "29 0.27", "3 -0.68", "30 0.08", "31 0.62", "32 -0.15", "33 -0.15", "4 -0.57", "41 0.4", "42 0.4", "43 0.4", "44 0.15", "5 -0.53", "51 0.45", "52 0.45", "53 0.15", "54 0.15", "55 0.37", "56 0.37", "57 0.45", "6 -0.53", "7 -0.57", "8 -0.53", "9 -0.57" } }, { 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 { 26, 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 { "18", "1 1 acceptor", "1 1 donor", "1 10 cation", "1 11 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 donor", "1 6 donor", "1 7 acceptor", "1 8 donor", "1 9 acceptor", "6 12 13 14 15 18 19 rings", "6 12 15 16 20 22 24 rings", "6 13 17 18 21 23 26 rings", "6 21 26 27 30 32 33 rings" } } }, count { heavy-atom 33, atom-chiral 6, atom-chiral-def 4, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 168 } } }