PC-Compounds ::= { { id { id cid 53129375 }, 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 }, element { 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, 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, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 21, 22, 22, 22, 23, 24, 24, 24, 25, 25, 25, 25, 26, 26, 27, 27, 29, 29, 30, 30, 31, 31, 31, 32, 32, 32, 33 }, aid2 { 13, 18, 28, 9, 12, 13, 14, 17, 18, 19, 23, 26, 28, 55, 9, 10, 34, 35, 36, 37, 11, 38, 39, 12, 15, 16, 14, 40, 41, 20, 42, 21, 43, 23, 27, 19, 22, 21, 46, 47, 24, 44, 45, 29, 28, 48, 49, 26, 31, 32, 50, 51, 52, 30, 53, 33, 54, 33, 62, 56, 57, 58, 59, 60, 61, 63 }, order { double, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, 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, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, conformers { { x { { -18461, 10, -4 }, { 13257, 10, -4 }, { 5834, 10, -3 }, { -31605, 10, -4 }, { 3401, 10, -4 }, { 24529, 10, -4 }, { 49641, 10, -4 }, { -47282, 10, -4 }, { -33428, 10, -4 }, { -57692, 10, -4 }, { -55359, 10, -4 }, { -42779, 10, -4 }, { -19602, 10, -4 }, { -7118, 10, -4 }, { -66152, 10, -4 }, { -41551, 10, -4 }, { 452, 10, -3 }, { 12957, 10, -4 }, { 23752, 10, -4 }, { -64701, 10, -4 }, { -52394, 10, -4 }, { 33956, 10, -4 }, { 14985, 10, -4 }, { 44257, 10, -4 }, { 46446, 10, -4 }, { 55504, 10, -4 }, { -4686, 10, -4 }, { 51578, 10, -4 }, { 16099, 10, -4 }, { -3473, 10, -4 }, { 53054, 10, -4 }, { 33086, 10, -4 }, { 6921, 10, -4 }, { -48947, 10, -4 }, { -48165, 10, -4 }, { -31459, 10, -4 }, { -2603, 10, -3 }, { -57317, 10, -4 }, { -67646, 10, -4 }, { -7713, 10, -4 }, { -552, 10, -3 }, { -75789, 10, -4 }, { -32091, 10, -4 }, { 38843, 10, -4 }, { 29024, 10, -4 }, { -73097, 10, -4 }, { -51121, 10, -4 }, { 51873, 10, -4 }, { 39579, 10, -4 }, { 4442, 10, -3 }, { 65154, 10, -4 }, { 57442, 10, -4 }, { -12894, 10, -4 }, { 24199, 10, -4 }, { 4382, 10, -3 }, { 55176, 10, -4 }, { 62504, 10, -4 }, { 4657, 10, -3 }, { 27733, 10, -4 }, { 26569, 10, -4 }, { 34498, 10, -4 }, { -10638, 10, -4 }, { 7891, 10, -4 } }, y { { 12323, 10, -4 }, { 27771, 10, -4 }, { 2769, 10, -4 }, { 8661, 10, -4 }, { 696, 10, -3 }, { -3354, 10, -4 }, { 9799, 10, -4 }, { 19247, 10, -4 }, { 13467, 10, -4 }, { 8493, 10, -4 }, { 1444, 10, -4 }, { 1523, 10, -4 }, { 10978, 10, -4 }, { 12098, 10, -4 }, { -5697, 10, -4 }, { -5841, 10, -4 }, { -7155, 10, -4 }, { 15598, 10, -4 }, { 9354, 10, -4 }, { -12711, 10, -4 }, { -12805, 10, -4 }, { 1859, 10, -3 }, { -11882, 10, -4 }, { 22482, 10, -4 }, { -1283, 10, -3 }, { -528, 10, -4 }, { -16318, 10, -4 }, { 10572, 10, -4 }, { -25624, 10, -4 }, { -29977, 10, -4 }, { -23886, 10, -4 }, { -8884, 10, -4 }, { -34637, 10, -4 }, { 27665, 10, -4 }, { 23114, 10, -4 }, { 5027, 10, -4 }, { 21235, 10, -4 }, { 106, 10, -3 }, { 1309, 10, -3 }, { 6547, 10, -4 }, { 22669, 10, -4 }, { -5805, 10, -4 }, { -6616, 10, -4 }, { 13423, 10, -4 }, { 27451, 10, -4 }, { -18168, 10, -4 }, { -184, 10, -2 }, { 28889, 10, -4 }, { 28505, 10, -4 }, { -16806, 10, -4 }, { -3406, 10, -4 }, { 3902, 10, -4 }, { -13291, 10, -4 }, { -29376, 10, -4 }, { 16693, 10, -4 }, { -20492, 10, -4 }, { -26996, 10, -4 }, { -32689, 10, -4 }, { -156, 10, -3 }, { -17633, 10, -4 }, { -4586, 10, -4 }, { -36964, 10, -4 }, { -45256, 10, -4 } }, z { { -13242, 10, -4 }, { -4992, 10, -4 }, { -11033, 10, -4 }, { 5934, 10, -4 }, { -687, 10, -4 }, { -17, 10, -1 }, { 9327, 10, -4 }, { 22044, 10, -4 }, { 19757, 10, -4 }, { 19664, 10, -4 }, { 6556, 10, -4 }, { 86, 10, -4 }, { -1041, 10, -4 }, { 7431, 10, -4 }, { 1031, 10, -4 }, { -11833, 10, -4 }, { -3302, 10, -4 }, { -6349, 10, -4 }, { -14808, 10, -4 }, { -10879, 10, -4 }, { -17279, 10, -4 }, { -20856, 10, -4 }, { -11334, 10, -4 }, { -10384, 10, -4 }, { 18815, 10, -4 }, { 17563, 10, -4 }, { 2039, 10, -4 }, { -4391, 10, -4 }, { -13897, 10, -4 }, { -586, 10, -4 }, { 2708, 10, -3 }, { 25117, 10, -4 }, { -8552, 10, -4 }, { 152, 10, -2 }, { 32255, 10, -4 }, { 26482, 10, -4 }, { 21943, 10, -4 }, { 27723, 10, -4 }, { 19807, 10, -4 }, { 16833, 10, -4 }, { 9788, 10, -4 }, { 6073, 10, -4 }, { -17105, 10, -4 }, { -29203, 10, -4 }, { -24978, 10, -4 }, { -15071, 10, -4 }, { -26505, 10, -4 }, { -14995, 10, -4 }, { -2519, 10, -4 }, { 8787, 10, -4 }, { 13239, 10, -4 }, { 27396, 10, -4 }, { 8451, 10, -4 }, { -20112, 10, -4 }, { 13986, 10, -4 }, { 37274, 10, -4 }, { 22505, 10, -4 }, { 27702, 10, -4 }, { 18999, 10, -4 }, { 26125, 10, -4 }, { 35093, 10, -4 }, { 3634, 10, -4 }, { -10596, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "032AB09F00000001" }, { 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 { 899178, 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 { 508, 10, -1 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10369192 42 15194415672860323138", "11578080 2 15983969522917110006", "11719270 70 18411697686410007207", "12128747 34 16081633500903103495", "12422481 6 18189329087305899596", "13533116 47 17676483943561519248", "13583140 156 17022906791090805836", "13692114 37 17916861456101114415", "13782708 43 16443353070145929115", "14289278 72 17988357067254914490", "144659 39 17968955191527087635", "14904525 67 13686025246276681787", "17349148 13 18411418410150343336", "173720 79 18336541707085541374", "17909252 39 15051470279436493752", "19377110 9 18343304756184805755", "20567600 75 16153705422888536047", "21814621 53 15697732427537801676", "22149856 69 18058750043595631203", "23559900 14 16555681231223550157", "23569917 315 18340498836544607838", "34797466 226 14923951162482546548", "3680242 22 18335421257381219442", "397830 11 15123500462871773829", "552612 73 12822430446582344351", "77296 10 17240483654128217939" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 64159, 10, -2 }, { 1572, 10, -2 }, { 298, 10, -2 }, { 243, 10, -2 }, { 918, 10, -2 }, { 152, 10, -2 }, { 121, 10, -2 }, { -73, 10, -2 }, { 471, 10, -2 }, { -172, 10, -2 }, { -4, 10, -1 }, { -182, 10, -2 }, { 9, 10, -2 }, { -427, 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 { 1370798, 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 { 3529, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 144, 30, 72, 116, 10, 155, 171, 128, 179, 59, 70, 149, 165, 122, 170, 132, 114, 52, 151, 177, 97, 98, 31, 74, 173, 115, 129, 104, 61, 84, 163, 110, 123, 43, 91, 156, 127, 195, 194, 47, 44, 118, 40, 48, 162, 18, 153, 148, 167, 55, 108, 53, 188, 106, 83, 120, 157, 65, 29, 191, 69, 99, 33, 42, 28, 185, 145, 168, 76, 160, 96, 124, 109, 125, 186, 89, 26, 111, 67, 121, 174, 137, 113, 32, 64, 82, 45, 81, 172, 101, 60, 107, 154, 175, 25, 50, 105, 19, 143, 158, 23, 11, 183, 130, 17, 39, 152, 136, 180, 140, 161, 134, 135, 93, 146, 141, 24, 112, 57, 12, 79, 51, 71, 75, 68, 193, 139, 189, 176, 100, 119, 77, 117, 126, 34, 190, 94, 87, 166, 54, 22, 86, 14, 37, 85, 181, 41, 15, 16, 78, 46, 35, 90, 6, 8, 66, 38, 3, 49, 102, 192, 131, 150, 178, 62, 21, 92, 169, 138, 95, 73, 2, 56, 7, 164, 27, 9, 187, 80, 184, 103, 5, 142, 147, 159, 63, 58, 182, 88, 4, 20, 133, 36, 13 } } } } }, 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 { "38", "1 -0.57", "10 0.14", "11 -0.14", "12 0.12", "13 0.57", "14 0.36", "15 -0.15", "16 -0.15", "17 0.12", "18 0.63", "19 0.39", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.06", "23 0.18", "24 0.06", "26 0.3", "27 -0.15", "28 0.57", "29 -0.15", "3 -0.57", "30 -0.15", "33 -0.15", "4 -0.48", "42 0.15", "43 0.15", "46 0.15", "47 0.15", "5 -0.48", "53 0.15", "54 0.15", "55 0.37", "6 -0.63", "62 0.15", "63 0.15", "7 -0.73", "9 0.3" } }, { 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 { 98, 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 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 6 acceptor", "1 7 donor", "3 25 31 32 hydrophobe", "6 11 12 15 16 20 21 rings", "6 17 23 27 29 30 33 rings", "6 4 8 9 10 11 12 rings", "6 5 6 17 18 19 23 rings" } } }, count { heavy-atom 33, 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 4 } } }