PC-Compounds ::= { { id { id cid 57335263 }, 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, 73, 74 }, element { cl, s, o, o, 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, 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 } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 4, 5, 5, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 20, 20, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 31, 31, 33, 33, 34, 34, 36, 36, 37, 37, 38, 38, 39, 39, 40, 40, 41 }, aid2 { 35, 6, 7, 10, 27, 14, 20, 19, 22, 64, 32, 15, 17, 19, 16, 24, 25, 32, 63, 32, 36, 69, 14, 15, 18, 42, 16, 43, 44, 45, 46, 47, 22, 23, 48, 49, 50, 51, 21, 21, 25, 26, 52, 53, 54, 55, 56, 57, 58, 59, 28, 29, 60, 30, 31, 29, 61, 62, 33, 65, 34, 66, 35, 67, 35, 68, 37, 38, 39, 70, 40, 71, 41, 72, 41, 73, 74 }, order { single, double, double, single, single, single, single, double, 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, double, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 13, above 14, top 15, bottom 18, below 42, parity any, type tetrahedral }, tetrahedral { center 14, above 3, top 13, bottom 16, below 43, parity any, type tetrahedral }, tetrahedral { center 17, above 9, top 22, bottom 23, below 48, parity any, 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, 73, 74 }, conformers { { x { { 5542, 10, -3 }, { -4629, 10, -4 }, { -15739, 10, -4 }, { -49799, 10, -4 }, { -41579, 10, -4 }, { -10955, 10, -4 }, { -9979, 10, -4 }, { 17943, 10, -4 }, { -444, 10, -2 }, { -3291, 10, -4 }, { 5795, 10, -4 }, { 28852, 10, -4 }, { -25021, 10, -4 }, { -12504, 10, -4 }, { -37072, 10, -4 }, { -947, 10, -4 }, { -54775, 10, -4 }, { -22109, 10, -4 }, { -42618, 10, -4 }, { -1814, 10, -3 }, { -31244, 10, -4 }, { -52011, 10, -4 }, { -68445, 10, -4 }, { 4302, 10, -4 }, { -7474, 10, -4 }, { -33718, 10, -4 }, { 12302, 10, -4 }, { -9975, 10, -4 }, { -23066, 10, -4 }, { 18479, 10, -4 }, { 1946, 10, -3 }, { 1762, 10, -3 }, { 31812, 10, -4 }, { 32793, 10, -4 }, { 38969, 10, -4 }, { 42501, 10, -4 }, { 52387, 10, -4 }, { 4607, 10, -3 }, { 65845, 10, -4 }, { 59525, 10, -4 }, { 69413, 10, -4 }, { -27845, 10, -4 }, { -909, 10, -3 }, { -33786, 10, -4 }, { -44288, 10, -4 }, { 8518, 10, -4 }, { 603, 10, -4 }, { -54671, 10, -4 }, { -14683, 10, -4 }, { -31181, 10, -4 }, { -18524, 10, -4 }, { -60876, 10, -4 }, { -4919, 10, -3 }, { -70151, 10, -4 }, { -76339, 10, -4 }, { -69872, 10, -4 }, { 22, 10, -2 }, { 1361, 10, -4 }, { 15063, 10, -4 }, { -4384, 10, -3 }, { -2438, 10, -4 }, { -2498, 10, -3 }, { 7137, 10, -4 }, { -40233, 10, -4 }, { 13109, 10, -4 }, { 14861, 10, -4 }, { 365, 10, -2 }, { 38252, 10, -4 }, { 27059, 10, -4 }, { 4974, 10, -3 }, { 3903, 10, -3 }, { 73543, 10, -4 }, { 6232, 10, -3 }, { 79891, 10, -4 } }, y { { 5289, 10, -3 }, { 34824, 10, -4 }, { -4989, 10, -4 }, { -15816, 10, -4 }, { 23372, 10, -4 }, { 38295, 10, -4 }, { 40172, 10, -4 }, { -43106, 10, -4 }, { -3738, 10, -4 }, { 17606, 10, -4 }, { -23083, 10, -4 }, { -22422, 10, -4 }, { 7022, 10, -4 }, { 21, 10, -3 }, { -2644, 10, -4 }, { 9986, 10, -4 }, { 6253, 10, -4 }, { 12471, 10, -4 }, { -13939, 10, -4 }, { -18461, 10, -4 }, { -23183, 10, -4 }, { 13962, 10, -4 }, { -454, 10, -4 }, { 12118, 10, -4 }, { -27445, 10, -4 }, { -36939, 10, -4 }, { 39918, 10, -4 }, { -41165, 10, -4 }, { -45899, 10, -4 }, { 41095, 10, -4 }, { 42752, 10, -4 }, { -30842, 10, -4 }, { 45106, 10, -4 }, { 46764, 10, -4 }, { 47942, 10, -4 }, { -26125, 10, -4 }, { -16289, 10, -4 }, { -39607, 10, -4 }, { -19937, 10, -4 }, { -43256, 10, -4 }, { -3342, 10, -3 }, { 15523, 10, -4 }, { -7605, 10, -4 }, { -1258, 10, -3 }, { 638, 10, -4 }, { 4547, 10, -4 }, { 16502, 10, -4 }, { 13342, 10, -4 }, { 20478, 10, -4 }, { 16711, 10, -4 }, { 4532, 10, -4 }, { 19727, 10, -4 }, { 7728, 10, -4 }, { -6324, 10, -4 }, { 7143, 10, -4 }, { -7059, 10, -4 }, { 17966, 10, -4 }, { 1855, 10, -4 }, { 12314, 10, -4 }, { -40787, 10, -4 }, { -48862, 10, -4 }, { -56593, 10, -4 }, { -13072, 10, -4 }, { 28224, 10, -4 }, { 38901, 10, -4 }, { 41862, 10, -4 }, { 4597, 10, -3 }, { 4893, 10, -3 }, { -12413, 10, -4 }, { -5746, 10, -4 }, { -47801, 10, -4 }, { -12279, 10, -4 }, { -53752, 10, -4 }, { -36261, 10, -4 } }, z { { 633, 10, -4 }, { -3056, 10, -4 }, { -2696, 10, -4 }, { -14796, 10, -4 }, { -8473, 10, -4 }, { 9537, 10, -4 }, { -15441, 10, -4 }, { -612, 10, -4 }, { 4446, 10, -4 }, { -4187, 10, -4 }, { -104, 10, -3 }, { -309, 10, -4 }, { 16437, 10, -4 }, { 1033, 10, -3 }, { 17178, 10, -4 }, { 8187, 10, -4 }, { 2142, 10, -4 }, { 3047, 10, -3 }, { -4975, 10, -4 }, { -2237, 10, -4 }, { -3306, 10, -4 }, { -10747, 10, -4 }, { 1705, 10, -4 }, { -1577, 10, -3 }, { -1452, 10, -4 }, { -3524, 10, -4 }, { -2016, 10, -4 }, { -1495, 10, -4 }, { -2517, 10, -4 }, { 10435, 10, -4 }, { -13648, 10, -4 }, { -647, 10, -4 }, { 11254, 10, -4 }, { -1283, 10, -3 }, { -378, 10, -4 }, { 134, 10, -4 }, { 425, 10, -4 }, { 274, 10, -4 }, { 859, 10, -4 }, { 708, 10, -4 }, { 1, 10, -1 }, { 10175, 10, -4 }, { 17274, 10, -4 }, { 20425, 10, -4 }, { 24762, 10, -4 }, { 7324, 10, -4 }, { 16798, 10, -4 }, { 10518, 10, -4 }, { 30409, 10, -4 }, { 34921, 10, -4 }, { 3711, 10, -3 }, { -13619, 10, -4 }, { -19259, 10, -4 }, { -7359, 10, -4 }, { 2037, 10, -4 }, { 1033, 10, -3 }, { -24774, 10, -4 }, { -18018, 10, -4 }, { -13816, 10, -4 }, { -444, 10, -3 }, { -808, 10, -4 }, { -2607, 10, -4 }, { -1586, 10, -4 }, { -16791, 10, -4 }, { 19618, 10, -4 }, { -23449, 10, -4 }, { 21023, 10, -4 }, { -21977, 10, -4 }, { -383, 10, -4 }, { 319, 10, -4 }, { 67, 10, -4 }, { 1087, 10, -4 }, { 818, 10, -4 }, { 1338, 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 "036ADDDF00000001" }, { 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 { 1309655, 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 { 60968, 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 { "12522641 126 18268140032882529351", "12608794 3 18268732536252460561", "12788726 201 17900255308416255979", "14068700 675 18131062698070444331", "14394314 77 18123473778531543803", "14415361 192 17459453478116947984", "14937079 2 18411140212755860419", "15320467 1 18338796711519458854", "15351339 4 17909551993135682642", "15400415 2 17762336225077889512", "15439362 3 18337386136833009765", "17627616 140 18266748072108710368", "17899979 19 18336271136840559576", "19611394 137 18187663392195617243", "21796203 349 17904808484977387266", "23559900 14 18272358810830097283", "24771750 20 18339647861925628911", "25019877 29 17274539811064684031", "3380486 145 17690020945944457401", "4017518 198 17977949309219234396", "469060 322 18124324804594496435", "550186 72 17834678197347079570", "9961470 85 18269831068437762776" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 79434, 10, -2 }, { 1388, 10, -2 }, { 986, 10, -2 }, { 142, 10, -2 }, { 588, 10, -2 }, { 335, 10, -2 }, { 64, 10, -2 }, { -638, 10, -2 }, { -43, 10, -2 }, { 1687, 10, -2 }, { -125, 10, -2 }, { -114, 10, -2 }, { 138, 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 { 1670758, 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 { 4467, 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, 62, 144, 53, 173, 55, 8, 186, 66, 172, 57, 181, 75, 48, 135, 149, 171, 80, 74, 188, 109, 175, 83, 180, 42, 27, 41, 139, 106, 39, 69, 38, 90, 189, 131, 73, 36, 107, 194, 88, 61, 121, 130, 51, 114, 85, 193, 166, 70, 112, 86, 169, 160, 177, 128, 115, 163, 65, 14, 143, 140, 60, 119, 79, 2, 26, 89, 100, 35, 102, 98, 76, 182, 45, 185, 161, 105, 178, 113, 44, 170, 138, 56, 59, 183, 72, 19, 31, 132, 150, 20, 95, 142, 99, 158, 52, 153, 156, 151, 71, 134, 125, 22, 154, 13, 34, 155, 136, 179, 64, 126, 46, 148, 103, 117, 43, 63, 33, 187, 137, 159, 49, 165, 190, 152, 23, 122, 87, 68, 84, 108, 184, 147, 6, 129, 67, 16, 25, 93, 58, 104, 11, 32, 174, 167, 37, 145, 168, 192, 4, 78, 96, 133, 50, 24, 123, 164, 92, 176, 15, 97, 54, 101, 10, 3, 29, 9, 7, 77, 157, 141, 47, 21, 40, 162, 110, 116, 81, 146, 91, 111, 30, 82, 28, 127, 5, 124, 12, 191, 120, 17, 118, 18, 94 } } } } }, 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 { "53", "1 -0.18", "10 -0.85", "11 -0.55", "12 -0.55", "14 0.28", "15 0.3", "16 0.36", "17 0.3", "19 0.54", "2 1.45", "20 0.08", "21 0.09", "22 0.28", "24 0.36", "25 0.12", "26 -0.15", "27 -0.01", "28 -0.15", "29 -0.15", "3 -0.36", "30 -0.15", "31 -0.15", "32 0.69", "33 -0.15", "34 -0.15", "35 0.18", "36 0.12", "37 -0.15", "38 -0.15", "39 -0.15", "4 -0.57", "40 -0.15", "41 -0.15", "5 -0.68", "6 -0.65", "60 0.15", "61 0.15", "62 0.15", "63 0.37", "64 0.4", "65 0.15", "66 0.15", "67 0.15", "68 0.15", "69 0.37", "7 -0.65", "70 0.15", "71 0.15", "72 0.15", "73 0.15", "74 0.15", "8 -0.57", "9 -0.66" } }, { 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 { 11, 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 { "12", "1 11 donor", "1 12 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "6 20 21 25 26 28 29 rings", "6 27 30 31 33 34 35 rings", "6 36 37 38 39 40 41 rings" } } }, count { heavy-atom 41, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }