PC-Compounds ::= { { id { id cid 69608222 }, 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 { cl, f, 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, 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, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 19, 20, 20, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 30, 31, 31, 32, 33, 34, 35, 35, 35 }, aid2 { 18, 30, 10, 13, 34, 9, 11, 36, 11, 33, 22, 34, 52, 29, 33, 14, 15, 18, 19, 12, 20, 29, 17, 37, 38, 18, 39, 19, 40, 21, 23, 24, 25, 26, 41, 21, 42, 43, 23, 27, 44, 28, 45, 30, 46, 31, 47, 28, 48, 49, 50, 32, 32, 51, 53, 54, 35, 55, 56, 57 }, order { single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, double, single, double, single, single, single, double, single, single, single, single, single, double, single, single, double, single, double, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { planar { left 20, ltop 12, lbottom 42, right 21, rtop 16, rbottom 43, 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, 56, 57 }, conformers { { x { { 3512, 10, -3 }, { 87443, 10, -4 }, { 49659, 10, -4 }, { -92936, 10, -4 }, { -1991, 10, -4 }, { -13, 10, -3 }, { -84469, 10, -4 }, { -19348, 10, -4 }, { 11052, 10, -4 }, { 36969, 10, -4 }, { -7984, 10, -4 }, { -21418, 10, -4 }, { 60169, 10, -4 }, { 16126, 10, -4 }, { 18936, 10, -4 }, { -49917, 10, -4 }, { 72744, 10, -4 }, { 29085, 10, -4 }, { 31895, 10, -4 }, { -30062, 10, -4 }, { -4129, 10, -3 }, { -71325, 10, -4 }, { -63057, 10, -4 }, { -45044, 10, -4 }, { 74277, 10, -4 }, { 82906, 10, -4 }, { -66452, 10, -4 }, { -53311, 10, -4 }, { -26612, 10, -4 }, { 85969, 10, -4 }, { 94598, 10, -4 }, { 9613, 10, -3 }, { -6369, 10, -4 }, { -94163, 10, -4 }, { -1072, 10, -2 }, { -779, 10, -3 }, { 5774, 10, -3 }, { 61553, 10, -4 }, { 9962, 10, -4 }, { 15157, 10, -4 }, { 37861, 10, -4 }, { -26598, 10, -4 }, { -44406, 10, -4 }, { -66904, 10, -4 }, { -34832, 10, -4 }, { 66437, 10, -4 }, { 81843, 10, -4 }, { -72235, 10, -4 }, { -49494, 10, -4 }, { -37053, 10, -4 }, { 102509, 10, -4 }, { -87273, 10, -4 }, { 105232, 10, -4 }, { -298, 10, -4 }, { -110942, 10, -4 }, { -105684, 10, -4 }, { -114608, 10, -4 } }, y { { 23028, 10, -4 }, { 24381, 10, -4 }, { 5294, 10, -4 }, { 32458, 10, -4 }, { -1136, 10, -3 }, { -34655, 10, -4 }, { 12477, 10, -4 }, { -48994, 10, -4 }, { -7096, 10, -4 }, { 1379, 10, -4 }, { -24196, 10, -4 }, { -25326, 10, -4 }, { -3848, 10, -4 }, { 447, 10, -3 }, { -14421, 10, -4 }, { 848, 10, -4 }, { 3874, 10, -4 }, { 8706, 10, -4 }, { -10186, 10, -4 }, { -13957, 10, -4 }, { -10267, 10, -4 }, { 11993, 10, -4 }, { 1327, 10, -4 }, { 11037, 10, -4 }, { 10679, 10, -4 }, { 4242, 10, -4 }, { 22181, 10, -4 }, { 21705, 10, -4 }, { -38095, 10, -4 }, { 17853, 10, -4 }, { 11414, 10, -4 }, { 18222, 10, -4 }, { -46587, 10, -4 }, { 22292, 10, -4 }, { 19126, 10, -4 }, { -4135, 10, -4 }, { -9958, 10, -4 }, { -10654, 10, -4 }, { 10164, 10, -4 }, { -23374, 10, -4 }, { -15936, 10, -4 }, { -8581, 10, -4 }, { -16044, 10, -4 }, { -6607, 10, -4 }, { 11222, 10, -4 }, { 10449, 10, -4 }, { -999, 10, -4 }, { 30754, 10, -4 }, { 29662, 10, -4 }, { -40161, 10, -4 }, { 11705, 10, -4 }, { 4681, 10, -4 }, { 23807, 10, -4 }, { -55161, 10, -4 }, { 9431, 10, -4 }, { 18862, 10, -4 }, { 26812, 10, -4 } }, z { { -1003, 10, -3 }, { -22573, 10, -4 }, { 9409, 10, -4 }, { 4116, 10, -4 }, { -252, 10, -3 }, { -6282, 10, -4 }, { -5101, 10, -4 }, { -3884, 10, -4 }, { 436, 10, -4 }, { 6332, 10, -4 }, { -2966, 10, -4 }, { -18, 10, -4 }, { 636, 10, -3 }, { -549, 10, -3 }, { 931, 10, -3 }, { 681, 10, -4 }, { 3641, 10, -4 }, { -2541, 10, -4 }, { 12257, 10, -4 }, { 3609, 10, -4 }, { -3001, 10, -4 }, { -446, 10, -4 }, { -3976, 10, -4 }, { 8868, 10, -4 }, { -8438, 10, -4 }, { 13192, 10, -4 }, { 7741, 10, -4 }, { 12396, 10, -4 }, { -642, 10, -4 }, { -10969, 10, -4 }, { 10661, 10, -4 }, { -1417, 10, -4 }, { -6545, 10, -4 }, { -2639, 10, -4 }, { -9529, 10, -4 }, { -6704, 10, -4 }, { -2442, 10, -4 }, { 14845, 10, -4 }, { -12416, 10, -4 }, { 14176, 10, -4 }, { 19287, 10, -4 }, { 12391, 10, -4 }, { -11682, 10, -4 }, { -10357, 10, -4 }, { 12556, 10, -4 }, { -15958, 10, -4 }, { 22652, 10, -4 }, { 10891, 10, -4 }, { 18729, 10, -4 }, { 1521, 10, -4 }, { 18097, 10, -4 }, { -11014, 10, -4 }, { -339, 10, -3 }, { -9177, 10, -4 }, { -6122, 10, -4 }, { -20356, 10, -4 }, { -7159, 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 "0426231E00000003" }, { 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 { 1252161, 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 { 50883, 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 18052536866400698952", "10533779 47 14707473804214193336", "11146851 88 18413107264870616441", "11409948 41 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"306946 40 16988549239995362160", "3178227 256 15936410048894963656", "4516262 110 18269267977319970527", "5028188 123 18266464381904522590", "54039377 194 10087638208941290697", "57359948 33 18411426103644501254", "5776283 40 18201997733533229225", "6691757 9 18271531982877199691", "9896288 288 18263646340838278922", "9962374 69 11963974593445999353" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 68322, 10, -2 }, { 355, 10, -1 }, { 461, 10, -2 }, { 117, 10, -2 }, { 101, 10, -2 }, { 641, 10, -2 }, { 1, 10, -1 }, { -4491, 10, -2 }, { 295, 10, -2 }, { -649, 10, -2 }, { 111, 10, -2 }, { 176, 10, -2 }, { -54, 10, -2 }, { -231, 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 { 1473496, 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 { 3729, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 3, 63, 25, 17, 49, 29, 53, 39, 14, 6, 27, 37, 32, 20, 50, 55, 23, 12, 56, 58, 35, 4, 26, 44, 43, 15, 5, 22, 34, 57, 1, 8, 31, 10, 36, 42, 16, 24, 7, 13, 21, 30, 45, 2, 38, 11, 18, 65, 61, 33, 47, 67, 19, 52, 60, 66, 9, 62, 28, 54, 48, 51, 64, 40, 41, 59, 46 } } } } }, 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 { "52", "1 -0.18", "10 0.08", "11 0.41", "12 0.03", "13 0.42", "14 -0.15", "15 -0.15", "16 0.03", "17 -0.14", "18 0.18", "19 -0.15", "2 -0.19", "20 -0.18", "21 -0.18", "22 0.12", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.16", "3 -0.36", "30 0.19", "31 -0.15", "32 -0.15", "33 0.47", "34 0.57", "35 0.06", "36 0.4", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.6", "50 0.15", "51 0.15", "52 0.37", "53 0.15", "54 0.15", "6 -0.62", "7 -0.55", "8 -0.62", "9 0.1" } }, { 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 { "10", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 7 donor", "3 5 6 11 cation", "3 6 8 33 cation", "6 16 22 23 24 27 28 rings", "6 17 25 26 30 31 32 rings", "6 6 8 11 12 29 33 rings", "6 9 10 14 15 18 19 rings" } } }, count { heavy-atom 35, 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 12 } } }