PC-Compounds ::= { { id { id cid 51626007 }, 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, 68, 69, 70, 71, 72 }, element { o, o, o, n, n, n, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 22, 22, 23, 23, 24, 24, 24, 25, 26, 26, 28, 28, 29, 29, 30, 30, 31, 31, 31, 32, 32, 33, 33, 34, 34, 34, 36, 36, 36 }, aid2 { 25, 31, 27, 34, 35, 36, 10, 15, 16, 17, 18, 19, 8, 21, 24, 9, 21, 9, 11, 12, 37, 13, 38, 39, 14, 40, 41, 14, 42, 43, 44, 45, 17, 46, 47, 18, 48, 49, 50, 51, 52, 53, 20, 21, 54, 22, 23, 25, 55, 26, 56, 28, 57, 58, 27, 27, 59, 29, 30, 32, 60, 33, 61, 62, 63, 64, 35, 65, 35, 66, 67, 68, 69, 70, 71, 72 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, double, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 19, above 5, top 20, bottom 21, below 54, 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, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72 }, conformers { { x { { -29414, 10, -4 }, { -28278, 10, -4 }, { -56058, 10, -4 }, { 44052, 10, -4 }, { 17701, 10, -4 }, { -5051, 10, -4 }, { 645, 10, -4 }, { -7266, 10, -4 }, { -3767, 10, -4 }, { 58385, 10, -4 }, { 62659, 10, -4 }, { 66896, 10, -4 }, { 77777, 10, -4 }, { 80508, 10, -4 }, { 40524, 10, -4 }, { 36251, 10, -4 }, { 25493, 10, -4 }, { 2122, 10, -3 }, { 3367, 10, -4 }, { -5125, 10, -4 }, { -233, 10, -4 }, { -13492, 10, -4 }, { -455, 10, -3 }, { -7738, 10, -4 }, { -21282, 10, -4 }, { -12339, 10, -4 }, { -20706, 10, -4 }, { -20617, 10, -4 }, { -20486, 10, -4 }, { -32659, 10, -4 }, { -42714, 10, -4 }, { -32396, 10, -4 }, { -44571, 10, -4 }, { -27102, 10, -4 }, { -44439, 10, -4 }, { -55196, 10, -4 }, { 61336, 10, -4 }, { 58109, 10, -4 }, { 60197, 10, -4 }, { 67764, 10, -4 }, { 62909, 10, -4 }, { 81424, 10, -4 }, { 82924, 10, -4 }, { 86985, 10, -4 }, { 85597, 10, -4 }, { 43449, 10, -4 }, { 45665, 10, -4 }, { 38898, 10, -4 }, { 38164, 10, -4 }, { 23751, 10, -4 }, { 22918, 10, -4 }, { 18339, 10, -4 }, { 16113, 10, -4 }, { 997, 10, -4 }, { -13927, 10, -4 }, { 2005, 10, -4 }, { -823, 10, -3 }, { 887, 10, -4 }, { -11358, 10, -4 }, { -11174, 10, -4 }, { -32973, 10, -4 }, { -48426, 10, -4 }, { -4266, 10, -3 }, { -4751, 10, -3 }, { -31571, 10, -4 }, { -53923, 10, -4 }, { -1698, 10, -3 }, { -30476, 10, -4 }, { -33807, 10, -4 }, { -49186, 10, -4 }, { -65347, 10, -4 }, { -51643, 10, -4 } }, y { { 27375, 10, -4 }, { 45477, 10, -4 }, { -15681, 10, -4 }, { -975, 10, -4 }, { 1228, 10, -4 }, { -23182, 10, -4 }, { -7775, 10, -4 }, { -28516, 10, -4 }, { -19048, 10, -4 }, { 1862, 10, -4 }, { 8742, 10, -4 }, { -10779, 10, -4 }, { 6664, 10, -4 }, { -593, 10, -3 }, { -8214, 10, -4 }, { 11415, 10, -4 }, { -11168, 10, -4 }, { 8464, 10, -4 }, { -1596, 10, -4 }, { 11024, 10, -4 }, { -10552, 10, -4 }, { 13501, 10, -4 }, { 20112, 10, -4 }, { -30656, 10, -4 }, { 25067, 10, -4 }, { 31678, 10, -4 }, { 34155, 10, -4 }, { -26668, 10, -4 }, { -22345, 10, -4 }, { -27298, 10, -4 }, { 22279, 10, -4 }, { -18655, 10, -4 }, { -23611, 10, -4 }, { 54244, 10, -4 }, { -19289, 10, -4 }, { -1135, 10, -3 }, { 8134, 10, -4 }, { 3948, 10, -4 }, { 19403, 10, -4 }, { -15502, 10, -4 }, { -18218, 10, -4 }, { 5661, 10, -4 }, { 15234, 10, -4 }, { -3452, 10, -4 }, { -13637, 10, -4 }, { -2502, 10, -4 }, { -17878, 10, -4 }, { 18436, 10, -4 }, { 16443, 10, -4 }, { -16293, 10, -4 }, { -18156, 10, -4 }, { 2738, 10, -4 }, { 18143, 10, -4 }, { -7136, 10, -4 }, { 6571, 10, -4 }, { 1845, 10, -3 }, { -41298, 10, -4 }, { -29553, 10, -4 }, { 38296, 10, -4 }, { -2181, 10, -3 }, { -3072, 10, -3 }, { 27732, 10, -4 }, { 11598, 10, -4 }, { 2372, 10, -3 }, { -15384, 10, -4 }, { -24137, 10, -4 }, { 58339, 10, -4 }, { 49451, 10, -4 }, { 62708, 10, -4 }, { -2246, 10, -4 }, { -8831, 10, -4 }, { -19371, 10, -4 } }, z { { 15926, 10, -4 }, { -5138, 10, -4 }, { 20668, 10, -4 }, { 5818, 10, -4 }, { -5868, 10, -4 }, { -16708, 10, -4 }, { -30866, 10, -4 }, { -28803, 10, -4 }, { -37423, 10, -4 }, { 6234, 10, -4 }, { 19141, 10, -4 }, { 6304, 10, -4 }, { 19493, 10, -4 }, { 11223, 10, -4 }, { -6456, 10, -4 }, { 6887, 10, -4 }, { -6918, 10, -4 }, { 641, 10, -3 }, { -63, 10, -2 }, { -5958, 10, -4 }, { -18062, 10, -4 }, { 4924, 10, -4 }, { -16524, 10, -4 }, { -4699, 10, -4 }, { 5242, 10, -4 }, { -16207, 10, -4 }, { -5324, 10, -4 }, { 2067, 10, -4 }, { 15329, 10, -4 }, { -4943, 10, -4 }, { 15164, 10, -4 }, { 21581, 10, -4 }, { 1308, 10, -4 }, { -16328, 10, -4 }, { 1457, 10, -3 }, { 34237, 10, -4 }, { -2309, 10, -4 }, { 27905, 10, -4 }, { 19423, 10, -4 }, { -353, 10, -3 }, { 13323, 10, -4 }, { 29765, 10, -4 }, { 14995, 10, -4 }, { 2733, 10, -4 }, { 17099, 10, -4 }, { -15373, 10, -4 }, { -6907, 10, -4 }, { -1137, 10, -4 }, { 16429, 10, -4 }, { -16441, 10, -4 }, { 1156, 10, -4 }, { 15336, 10, -4 }, { 694, 10, -3 }, { 2856, 10, -4 }, { 13275, 10, -4 }, { -25028, 10, -4 }, { -7326, 10, -4 }, { 196, 10, -3 }, { -24743, 10, -4 }, { 20907, 10, -4 }, { -15249, 10, -4 }, { 7588, 10, -4 }, { 12819, 10, -4 }, { 24883, 10, -4 }, { 31888, 10, -4 }, { -4198, 10, -4 }, { -172, 10, -2 }, { -25581, 10, -4 }, { -14508, 10, -4 }, { 35201, 10, -4 }, { 37475, 10, -4 }, { 40794, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "0313C01700000001" }, { 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 { 1102332, 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 { 55832, 10, -3 } }, { urn { label 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-986, 10, -2 }, { -19, 10, -1 }, { -232, 10, -2 }, { -153, 10, -2 }, { 204, 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 { 1480138, 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 { 387, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 114, 91, 31, 102, 20, 104, 122, 45, 53, 65, 88, 18, 98, 86, 76, 82, 51, 108, 19, 27, 106, 90, 64, 101, 56, 40, 107, 48, 111, 69, 127, 112, 23, 33, 63, 7, 50, 32, 17, 22, 116, 43, 123, 49, 83, 118, 66, 47, 92, 61, 41, 113, 94, 119, 39, 100, 59, 97, 84, 103, 115, 25, 11, 38, 62, 9, 121, 24, 71, 109, 58, 80, 30, 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value fval { 112, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 cation", "3 6 7 21 cation", "5 10 11 12 13 14 rings", "5 6 7 8 9 21 rings", "6 20 22 23 25 26 27 rings", "6 28 29 30 32 33 35 rings", "6 4 5 15 16 17 18 rings" } } }, count { heavy-atom 36, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }