PC-Compounds ::= { { id { id cid 57403794 }, 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 }, element { cl, cl, s, s, o, o, o, n, n, 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, 2, 3, 3, 3, 3, 4, 4, 5, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 21, 21, 21, 22, 22, 23, 23, 24, 24 }, aid2 { 25, 26, 6, 7, 8, 23, 25, 26, 20, 14, 15, 11, 20, 45, 12, 13, 20, 27, 16, 17, 28, 14, 29, 30, 15, 31, 32, 33, 34, 35, 36, 18, 37, 38, 19, 39, 40, 21, 41, 42, 22, 43, 44, 22, 46, 47, 48, 49, 24, 25, 26, 50 }, order { single, single, double, double, single, single, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single } }, 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 }, conformers { { x { { 39425, 10, -4 }, { 15587, 10, -4 }, { 36183, 10, -4 }, { 27127, 10, -4 }, { -8877, 10, -4 }, { 38442, 10, -4 }, { 4643, 10, -3 }, { 21657, 10, -4 }, { -24689, 10, -4 }, { -4749, 10, -4 }, { -3435, 10, -3 }, { -1455, 10, -4 }, { 7859, 10, -4 }, { 9687, 10, -4 }, { 18652, 10, -4 }, { -30671, 10, -4 }, { -48584, 10, -4 }, { -41759, 10, -4 }, { -53938, 10, -4 }, { -12771, 10, -4 }, { -51024, 10, -4 }, { -60565, 10, -4 }, { 31385, 10, -4 }, { 25481, 10, -4 }, { 32855, 10, -4 }, { 22661, 10, -4 }, { -11055, 10, -4 }, { -33351, 10, -4 }, { -10168, 10, -4 }, { 1901, 10, -4 }, { 11923, 10, -4 }, { 5545, 10, -4 }, { 12191, 10, -4 }, { 607, 10, -3 }, { 1541, 10, -3 }, { 27583, 10, -4 }, { -2203, 10, -3 }, { -27107, 10, -4 }, { -4894, 10, -3 }, { -55386, 10, -4 }, { -37004, 10, -4 }, { -47436, 10, -4 }, { -61634, 10, -4 }, { -46138, 10, -4 }, { -26999, 10, -4 }, { -45051, 10, -4 }, { -57057, 10, -4 }, { -68015, 10, -4 }, { -66152, 10, -4 }, { 23388, 10, -4 } }, y { { 2472, 10, -4 }, { 44923, 10, -4 }, { -6864, 10, -4 }, { 27687, 10, -4 }, { -12944, 10, -4 }, { -4713, 10, -4 }, { -12662, 10, -4 }, { -15737, 10, -4 }, { -13343, 10, -4 }, { -26389, 10, -4 }, { -441, 10, -3 }, { -20424, 10, -4 }, { -30697, 10, -4 }, { -9993, 10, -4 }, { -19902, 10, -4 }, { 1009, 10, -3 }, { -8833, 10, -4 }, { 20301, 10, -4 }, { -3477, 10, -4 }, { -16816, 10, -4 }, { 21862, 10, -4 }, { 10219, 10, -4 }, { 8556, 10, -4 }, { 191, 10, -2 }, { 11897, 10, -4 }, { 30097, 10, -4 }, { -35266, 10, -4 }, { -5643, 10, -4 }, { -16059, 10, -4 }, { -28632, 10, -4 }, { -39606, 10, -4 }, { -33706, 10, -4 }, { -7068, 10, -4 }, { -1174, 10, -4 }, { -11299, 10, -4 }, { -24164, 10, -4 }, { 12846, 10, -4 }, { 1087, 10, -3 }, { -19808, 10, -4 }, { -5879, 10, -4 }, { 30043, 10, -4 }, { 17976, 10, -4 }, { -10451, 10, -4 }, { -3295, 10, -4 }, { -17199, 10, -4 }, { 2361, 10, -3 }, { 30914, 10, -4 }, { 9891, 10, -4 }, { 12311, 10, -4 }, { 18685, 10, -4 } }, z { { 23939, 10, -4 }, { -6736, 10, -4 }, { -9227, 10, -4 }, { 14507, 10, -4 }, { 18513, 10, -4 }, { -23353, 10, -4 }, { -823, 10, -4 }, { -7189, 10, -4 }, { 1438, 10, -4 }, { -796, 10, -4 }, { 75, 10, -2 }, { -14494, 10, -4 }, { 672, 10, -3 }, { -13972, 10, -4 }, { 6806, 10, -4 }, { 4192, 10, -4 }, { 3959, 10, -4 }, { 6585, 10, -4 }, { -9312, 10, -4 }, { 7527, 10, -4 }, { -5464, 10, -4 }, { -7903, 10, -4 }, { -2103, 10, -4 }, { -9649, 10, -4 }, { 11182, 10, -4 }, { -1847, 10, -4 }, { -225, 10, -3 }, { 1837, 10, -3 }, { -19474, 10, -4 }, { -20983, 10, -4 }, { 1743, 10, -4 }, { 17008, 10, -4 }, { -24221, 10, -4 }, { -859, 10, -3 }, { 12709, 10, -4 }, { 11481, 10, -4 }, { 10393, 10, -4 }, { -6167, 10, -4 }, { 3692, 10, -4 }, { 1205, 10, -3 }, { 8307, 10, -4 }, { 15664, 10, -4 }, { -1286, 10, -3 }, { -17007, 10, -4 }, { -7664, 10, -4 }, { -145, 10, -2 }, { -4025, 10, -4 }, { 145, 10, -4 }, { -17113, 10, -4 }, { -20267, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "036BE99200000001" }, { 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 { 384134, 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 { 3554, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10871710 139 16971965562624847381", "11595378 159 15647332988327883517", "12596602 18 14562831953318464741", "12633257 1 17967803951270779192", "12769317 202 18336544907025931247", "12778500 126 14779825984323199333", "12925494 130 18265615382545122297", "12978246 48 18338799043318007353", "13402501 40 18408605837884475645", "13583140 156 18187374237558508947", "14251764 3 18040985250803740493", "14251764 38 18410576223389029869", "14466204 15 18336827498783809794", "14468879 13 18119814865668925313", "14848178 96 18335988635693966349", "14957384 54 18190178082244797360", "15003188 100 18413106173874277741", "15238133 3 18113337505673860970", "15475509 84 17612298654898982498", "15848702 68 18410292532187653772", "16067690 210 15141242066876907877", "17093844 170 18411981317560728536", "20715895 44 18412252939913643001", "20764821 26 18264503809768158869", "21475661 188 18408884074450147894", "21860390 5 18270404884252209303", "21864079 5 18120375620957400282", "22393880 68 18343585114522929519", "22749437 52 18270683185269368769", "23227448 37 18270961357843561607", "23559900 14 18339932600813623188", "238 59 18201447994566770393", "3298306 158 18270112539293845473", "341906 21 18040438815026042955", "474 4 18408885135750168603", "508706 21 18261108535478955021", "513532 50 18131064892856943078", "53794403 172 18263933300841043493", "550186 83 17604141541378731680", "5895379 119 17770499729698750889", "6328613 192 18262528091153361220", "8509985 295 18114737149278710498" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 51894, 10, -2 }, { 114, 10, -1 }, { 428, 10, -2 }, { 171, 10, -2 }, { 1548, 10, -2 }, { 301, 10, -2 }, { -16, 10, -2 }, { 467, 10, -2 }, { 71, 10, -2 }, { -214, 10, -2 }, { 26, 10, -2 }, { -175, 10, -2 }, { -13, 10, -2 }, { 76, 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 { 1030314, 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 { 3066, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 31, 64, 6, 49, 68, 23, 36, 45, 76, 17, 12, 55, 20, 75, 24, 74, 37, 14, 27, 65, 73, 26, 57, 53, 62, 51, 3, 58, 46, 59, 30, 34, 50, 72, 22, 42, 56, 33, 8, 78, 71, 21, 79, 35, 32, 63, 70, 9, 48, 66, 54, 25, 13, 61, 60, 28, 47, 10, 15, 40, 39, 29, 11, 7, 41, 43, 80, 38, 52, 69, 67, 16, 5, 2, 44, 4, 18, 77, 19 } } } } }, 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 { "20", "1 -0.12", "10 0.06", "11 0.3", "14 0.36", "15 0.36", "2 -0.12", "20 0.57", "23 -0.06", "24 -0.15", "25 0.16", "26 0.16", "3 1.5", "4 -0.08", "45 0.37", "5 -0.57", "50 0.15", "6 -0.65", "7 -0.65", "8 -0.85", "9 -0.73" } }, { 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 { 76, 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 { "7", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 9 donor", "5 4 23 24 25 26 rings", "6 8 10 12 13 14 15 rings", "7 11 16 17 18 19 21 22 rings" } } }, count { heavy-atom 26, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }