PC-Compounds ::= { { id { id cid 72071453 }, 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 }, element { s, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 16, 17, 17, 17, 18, 18, 18, 19, 20, 20, 20, 22, 22, 22, 23, 23, 24, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 21, 23, 25, 55, 25, 9, 10, 11, 21, 24, 7, 8, 30, 31, 9, 32, 33, 10, 34, 35, 36, 37, 38, 39, 12, 13, 15, 40, 16, 41, 15, 16, 19, 42, 43, 18, 19, 21, 20, 44, 45, 46, 22, 47, 48, 25, 49, 50, 24, 26, 27, 28, 51, 29, 52, 29, 53, 54 }, order { single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { planar { left 17, ltop 18, lbottom 21, right 19, rtop 14, rbottom 46, parity any, 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 }, conformers { { x { { -3324, 10, -3 }, { -63, 10, -2 }, { -19169, 10, -4 }, { 52534, 10, -4 }, { -36446, 10, -4 }, { 81007, 10, -4 }, { 74647, 10, -4 }, { 72731, 10, -4 }, { 60091, 10, -4 }, { 58205, 10, -4 }, { 38623, 10, -4 }, { 31353, 10, -4 }, { 32035, 10, -4 }, { 10906, 10, -4 }, { 17495, 10, -4 }, { 18177, 10, -4 }, { -12901, 10, -4 }, { -8688, 10, -4 }, { -3688, 10, -4 }, { -13256, 10, -4 }, { -27452, 10, -4 }, { -7529, 10, -4 }, { -49317, 10, -4 }, { -49038, 10, -4 }, { -11852, 10, -4 }, { -61312, 10, -4 }, { -6121, 10, -3 }, { -73217, 10, -4 }, { -73189, 10, -4 }, { 81697, 10, -4 }, { 91215, 10, -4 }, { 80364, 10, -4 }, { 75103, 10, -4 }, { 73076, 10, -4 }, { 77088, 10, -4 }, { 55847, 10, -4 }, { 59695, 10, -4 }, { 57613, 10, -4 }, { 52633, 10, -4 }, { 36131, 10, -4 }, { 37534, 10, -4 }, { 11972, 10, -4 }, { 13182, 10, -4 }, { -12882, 10, -4 }, { 2148, 10, -4 }, { -6611, 10, -4 }, { -24214, 10, -4 }, { -10304, 10, -4 }, { 3411, 10, -4 }, { -10753, 10, -4 }, { -6141, 10, -3 }, { -61303, 10, -4 }, { -82613, 10, -4 }, { -82545, 10, -4 }, { -8957, 10, -4 } }, y { { 10112, 10, -4 }, { -46225, 10, -4 }, { -463, 10, -2 }, { 5892, 10, -4 }, { 6446, 10, -4 }, { 2046, 10, -4 }, { 5033, 10, -4 }, { 8256, 10, -4 }, { 419, 10, -4 }, { 3578, 10, -4 }, { 7149, 10, -4 }, { -1742, 10, -4 }, { 17293, 10, -4 }, { 9656, 10, -4 }, { -488, 10, -4 }, { 18545, 10, -4 }, { 5006, 10, -4 }, { -4426, 10, -4 }, { 10975, 10, -4 }, { -18982, 10, -4 }, { 6943, 10, -4 }, { -2591, 10, -3 }, { 10954, 10, -4 }, { 8727, 10, -4 }, { -4034, 10, -3 }, { 13407, 10, -4 }, { 8972, 10, -4 }, { 13594, 10, -4 }, { 11408, 10, -4 }, { -8801, 10, -4 }, { 6012, 10, -4 }, { 146, 10, -4 }, { 15836, 10, -4 }, { 19189, 10, -4 }, { 5674, 10, -4 }, { 3798, 10, -4 }, { -10544, 10, -4 }, { -7124, 10, -4 }, { 8885, 10, -4 }, { -9846, 10, -4 }, { 2441, 10, -3 }, { -7477, 10, -4 }, { 2652, 10, -3 }, { -718, 10, -4 }, { -4473, 10, -4 }, { 17882, 10, -4 }, { -19483, 10, -4 }, { -24676, 10, -4 }, { -25765, 10, -4 }, { -20675, 10, -4 }, { 15122, 10, -4 }, { 7275, 10, -4 }, { 15474, 10, -4 }, { 11591, 10, -4 }, { -55632, 10, -4 } }, z { { -14267, 10, -4 }, { -12174, 10, -4 }, { 652, 10, -3 }, { -602, 10, -4 }, { 11062, 10, -4 }, { 2114, 10, -4 }, { -11405, 10, -4 }, { 13304, 10, -4 }, { -11928, 10, -4 }, { 1276, 10, -3 }, { -1573, 10, -4 }, { -9492, 10, -4 }, { 5375, 10, -4 }, { -3514, 10, -4 }, { -1046, 10, -3 }, { 4405, 10, -4 }, { 3307, 10, -4 }, { 14397, 10, -4 }, { -4534, 10, -4 }, { 12461, 10, -4 }, { 1514, 10, -4 }, { 69, 10, -4 }, { -8094, 10, -4 }, { 5706, 10, -4 }, { -126, 10, -3 }, { -14968, 10, -4 }, { 12856, 10, -4 }, { -7656, 10, -4 }, { 6075, 10, -4 }, { 3582, 10, -4 }, { 2389, 10, -4 }, { -19373, 10, -4 }, { -13288, 10, -4 }, { 1242, 10, -3 }, { 2302, 10, -3 }, { -21465, 10, -4 }, { -1173, 10, -3 }, { 15115, 10, -4 }, { 20565, 10, -4 }, { -14922, 10, -4 }, { 11478, 10, -4 }, { -16691, 10, -4 }, { 9853, 10, -4 }, { 23849, 10, -4 }, { 15986, 10, -4 }, { -12412, 10, -4 }, { 12154, 10, -4 }, { 21372, 10, -4 }, { 589, 10, -4 }, { -8993, 10, -4 }, { -25688, 10, -4 }, { 23585, 10, -4 }, { -12786, 10, -4 }, { 11597, 10, -4 }, { -13002, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "044BB91D00000004" }, { 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 { 786605, 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 { 50876, 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 { "10050765 1 18120938571085369036", "102385 1 17834394901394315361", "10299344 5 15068623777353004336", "10369192 42 18114179710132509253", "11135926 11 18411418381114025573", "11315181 36 14333407857436125689", "11488393 25 18045500807952846475", "11524674 6 18411138047934276175", "11991303 11 18261115222474068183", "12236239 1 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18343026579960159710", "4073 2 17703783769375560804", "4403749 210 17914888976002270826", "45266715 3 18130797702947078662", "5219985 9 10087635996932782867", "5265222 85 18042136508540376628", "5385378 56 18263650571859878923", "59755656 520 18408879655345629503", "6371380 46 18342735230262401800", "6669772 16 18340489963168210231", "6691757 9 18271535263815346234" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 57896, 10, -2 }, { 2116, 10, -2 }, { 337, 10, -2 }, { 143, 10, -2 }, { 1431, 10, -2 }, { 802, 10, -2 }, { 2, 10, -2 }, { -1302, 10, -2 }, { 0, 10, 0 }, { -312, 10, -2 }, { 35, 10, -2 }, { -14, 10, -2 }, { -5, 10, -2 }, { 89, 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 { 1227365, 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 { 3244, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 4, 23, 12, 19, 26, 16, 22, 17, 9, 1, 20, 14, 25, 18, 15, 7, 10, 6, 21, 11, 8, 24, 5, 3, 13, 2 } } } } }, 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 -0.08", "10 0.37", "11 0.1", "12 -0.15", "13 -0.15", "14 0.03", "15 -0.15", "16 -0.15", "17 -0.09", "18 0.14", "19 -0.18", "2 -0.65", "21 0.33", "22 0.06", "23 0.04", "24 0.23", "25 0.66", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "4 -0.84", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "46 0.15", "5 -0.57", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.5", "9 0.37" } }, { 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 { 82, 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 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 acceptor", "3 2 3 25 anion", "4 17 18 20 22 hydrophobe", "5 1 5 21 23 24 rings", "6 11 12 13 14 15 16 rings", "6 23 24 26 27 28 29 rings", "6 4 6 7 8 9 10 rings" } } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }