PC-Compounds ::= { { id { id cid 54664229 }, 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, o, 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, 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, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 16, 18, 18, 19, 20, 20, 21, 21, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 32, 33, 34, 34, 35, 35, 35, 36, 36, 36 }, aid2 { 15, 53, 17, 19, 27, 35, 10, 12, 16, 13, 14, 19, 17, 23, 24, 25, 26, 32, 10, 11, 13, 37, 14, 38, 12, 15, 39, 17, 40, 41, 42, 18, 43, 44, 20, 45, 46, 22, 47, 21, 27, 28, 22, 29, 48, 25, 49, 50, 26, 51, 52, 54, 55, 56, 57, 30, 31, 58, 34, 59, 33, 60, 33, 61, 62, 63, 64, 65, 36, 66, 67, 68, 69, 70, 71, 72 }, order { 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, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 10, top 13, bottom 11, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 5, top 14, bottom 9, below 38, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 9, top 12, bottom 15, below 39, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 5, top 11, bottom 17, below 40, parity clockwise, type tetrahedral }, planar { left 29, ltop 21, lbottom 59, right 34, rtop 36, rbottom 66, parity same, 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, 68, 69, 70, 71, 72 }, conformers { { x { { 9252, 10, -4 }, { -7861, 10, -4 }, { 5457, 10, -3 }, { -34045, 10, -4 }, { 2134, 10, -4 }, { 34884, 10, -4 }, { -24934, 10, -4 }, { -52673, 10, -4 }, { 13905, 10, -4 }, { 13917, 10, -4 }, { 4647, 10, -4 }, { -5827, 10, -4 }, { 28424, 10, -4 }, { 26982, 10, -4 }, { -1258, 10, -4 }, { -5585, 10, -4 }, { -12888, 10, -4 }, { 31147, 10, -4 }, { 47497, 10, -4 }, { -14463, 10, -4 }, { 52208, 10, -4 }, { 44116, 10, -4 }, { -31704, 10, -4 }, { -31142, 10, -4 }, { -46678, 10, -4 }, { -46153, 10, -4 }, { -28277, 10, -4 }, { -8728, 10, -4 }, { 6514, 10, -3 }, { -36358, 10, -4 }, { -16808, 10, -4 }, { -67058, 10, -4 }, { -30624, 10, -4 }, { 66864, 10, -4 }, { -48231, 10, -4 }, { 55606, 10, -4 }, { 9794, 10, -4 }, { 13948, 10, -4 }, { 10165, 10, -4 }, { -12521, 10, -4 }, { 33288, 10, -4 }, { 29944, 10, -4 }, { -651, 10, -3 }, { -8033, 10, -4 }, { -11064, 10, -4 }, { 1221, 10, -4 }, { 25126, 10, -4 }, { 4705, 10, -3 }, { -29967, 10, -4 }, { -27311, 10, -4 }, { -268, 10, -2 }, { -29672, 10, -4 }, { 5248, 10, -4 }, { -51415, 10, -4 }, { -48254, 10, -4 }, { -47743, 10, -4 }, { -50499, 10, -4 }, { 2023, 10, -4 }, { 7374, 10, -3 }, { -47143, 10, -4 }, { -12341, 10, -4 }, { -69327, 10, -4 }, { -71593, 10, -4 }, { -71974, 10, -4 }, { -36904, 10, -4 }, { 76933, 10, -4 }, { -51145, 10, -4 }, { -51407, 10, -4 }, { -53375, 10, -4 }, { 54473, 10, -4 }, { 57959, 10, -4 }, { 46019, 10, -4 } }, y { { 42992, 10, -4 }, { -3316, 10, -4 }, { 18588, 10, -4 }, { -13566, 10, -4 }, { -2831, 10, -4 }, { 9163, 10, -4 }, { 11654, 10, -4 }, { 18177, 10, -4 }, { 17411, 10, -4 }, { 21, 10, -2 }, { 19669, 10, -4 }, { 8791, 10, -4 }, { 21394, 10, -4 }, { -19, 10, -2 }, { 33703, 10, -4 }, { -12429, 10, -4 }, { 5123, 10, -4 }, { -14098, 10, -4 }, { 8704, 10, -4 }, { -20908, 10, -4 }, { -5092, 10, -4 }, { -15587, 10, -4 }, { 9677, 10, -4 }, { 21711, 10, -4 }, { 7322, 10, -4 }, { 19179, 10, -4 }, { -21071, 10, -4 }, { -28658, 10, -4 }, { -6728, 10, -4 }, { -28986, 10, -4 }, { -36574, 10, -4 }, { 16058, 10, -4 }, { -36738, 10, -4 }, { -11943, 10, -4 }, { -14341, 10, -4 }, { -16651, 10, -4 }, { 22388, 10, -4 }, { -336, 10, -4 }, { 17953, 10, -4 }, { 11416, 10, -4 }, { 24277, 10, -4 }, { 29411, 10, -4 }, { 36221, 10, -4 }, { 34813, 10, -4 }, { -7507, 10, -4 }, { -19472, 10, -4 }, { -22957, 10, -4 }, { -25741, 10, -4 }, { 18694, 10, -4 }, { 125, 10, -3 }, { 22375, 10, -4 }, { 31436, 10, -4 }, { 51849, 10, -4 }, { 6805, 10, -4 }, { -2361, 10, -4 }, { 10045, 10, -4 }, { 27493, 10, -4 }, { -28719, 10, -4 }, { -3111, 10, -4 }, { -29651, 10, -4 }, { -4262, 10, -3 }, { 6741, 10, -4 }, { 24366, 10, -4 }, { 15735, 10, -4 }, { -4291, 10, -3 }, { -12843, 10, -4 }, { -7457, 10, -4 }, { -24359, 10, -4 }, { -11028, 10, -4 }, { -27504, 10, -4 }, { -14357, 10, -4 }, { -11824, 10, -4 } }, z { { 802, 10, -4 }, { -14879, 10, -4 }, { 581, 10, -4 }, { 20404, 10, -4 }, { 9587, 10, -4 }, { 823, 10, -3 }, { -9986, 10, -4 }, { -12947, 10, -4 }, { 15124, 10, -4 }, { 16874, 10, -4 }, { 3164, 10, -4 }, { 5393, 10, -4 }, { 12843, 10, -4 }, { 10537, 10, -4 }, { 2796, 10, -4 }, { 17403, 10, -4 }, { -7417, 10, -4 }, { 6974, 10, -4 }, { 2466, 10, -4 }, { 8686, 10, -4 }, { -1504, 10, -4 }, { 828, 10, -4 }, { -22792, 10, -4 }, { -1315, 10, -4 }, { -20846, 10, -4 }, { 193, 10, -4 }, { 10603, 10, -4 }, { -1393, 10, -4 }, { -7642, 10, -4 }, { 244, 10, -3 }, { -9556, 10, -4 }, { -11394, 10, -4 }, { -764, 10, -3 }, { -1983, 10, -3 }, { 21652, 10, -4 }, { -28438, 10, -4 }, { 24002, 10, -4 }, { 27576, 10, -4 }, { -6198, 10, -4 }, { 13591, 10, -4 }, { 22232, 10, -4 }, { 5573, 10, -4 }, { 12061, 10, -4 }, { -568, 10, -3 }, { 2553, 10, -3 }, { 224, 10, -2 }, { 8597, 10, -4 }, { -1686, 10, -4 }, { -28794, 10, -4 }, { -2823, 10, -3 }, { 8618, 10, -4 }, { -6164, 10, -4 }, { 554, 10, -4 }, { -30722, 10, -4 }, { -1591, 10, -3 }, { 6013, 10, -4 }, { 5874, 10, -4 }, { -2978, 10, -4 }, { -2081, 10, -4 }, { 3352, 10, -4 }, { -17395, 10, -4 }, { -6083, 10, -4 }, { -5876, 10, -4 }, { -2118, 10, -3 }, { -13999, 10, -4 }, { -23806, 10, -4 }, { 29653, 10, -4 }, { 24741, 10, -4 }, { 12576, 10, -4 }, { -27623, 10, -4 }, { -38892, 10, -4 }, { -26367, 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 "03421C2500000007" }, { 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 { 1132978, 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 { 66442, 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 { "11513181 2 17905605854208660327", "11621639 254 17401486447976320444", "12633046 712 17417253267854010538", "12788726 201 18125430922093067520", "13135754 10 17749112235964157499", "14790565 3 18194114123440787817", "14840074 17 17458618965981963325", "17349148 13 14045460106605309513", "17852330 162 18261973920645557606", "18603816 31 16702306737026180030", "19319366 153 17604698950639173642", "20764821 26 18338496578567264482", 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label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1502765, 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 { 3856, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 7, 72, 49, 40, 64, 37, 35, 77, 68, 54, 26, 53, 52, 14, 50, 5, 10, 19, 60, 70, 11, 55, 18, 36, 65, 16, 48, 33, 43, 44, 27, 24, 51, 30, 66, 71, 61, 21, 69, 38, 32, 41, 73, 62, 56, 12, 47, 59, 42, 15, 34, 78, 9, 67, 23, 76, 57, 58, 45, 13, 17, 63, 20, 74, 6, 28, 75, 1, 25, 29, 22, 2, 31, 3, 4, 46, 39, 8 } } } } }, 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 { "43", "1 -0.68", "10 0.41", "12 0.33", "13 0.3", "14 -0.03", "15 0.28", "16 0.41", "17 0.57", "18 -0.15", "19 0.62", "2 -0.57", "20 -0.14", "21 0.01", "22 -0.15", "23 0.3", "24 0.3", "25 0.27", "26 0.27", "27 0.08", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 0.27", "33 -0.15", "34 -0.29", "35 0.28", "36 0.14", "4 -0.36", "47 0.15", "48 0.15", "5 -0.81", "53 0.4", "58 0.15", "59 0.15", "6 -0.47", "60 0.15", "61 0.15", "65 0.15", "66 0.15", "7 -0.66", "8 -0.81" } }, { 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 { 9, 10, 0 } }, { 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 { "13", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 36 hydrophobe", "1 4 acceptor", "1 5 cation", "1 8 cation", "5 5 9 10 11 12 rings", "5 6 9 10 13 14 rings", "6 20 27 28 30 31 33 rings", "6 6 14 18 19 21 22 rings", "6 7 8 23 24 25 26 rings" } } }, count { heavy-atom 36, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }