PC-Compounds ::= { { id { id cid 57167838 }, 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 }, element { o, o, o, o, 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, 1, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 13, 14, 14, 21, 45, 21, 6, 7, 10, 22, 8, 23, 24, 9, 25, 26, 11, 12, 27, 13, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 15, 16, 17, 18, 21, 19, 41, 20, 42, 20, 43, 44 }, order { 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, single, double, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 5, above 6, top 7, bottom 10, below 22, 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 }, conformers { { x { { -7961, 10, -4 }, { -13766, 10, -4 }, { -19706, 10, -4 }, { -358, 10, -3 }, { 33641, 10, -4 }, { 31948, 10, -4 }, { 20122, 10, -4 }, { 44934, 10, -4 }, { 15257, 10, -4 }, { 39931, 10, -4 }, { 42237, 10, -4 }, { 54073, 10, -4 }, { 2028, 10, -4 }, { -15162, 10, -4 }, { -2523, 10, -3 }, { -25092, 10, -4 }, { -34959, 10, -4 }, { -34685, 10, -4 }, { -44553, 10, -4 }, { -44415, 10, -4 }, { -15062, 10, -4 }, { 40246, 10, -4 }, { 25374, 10, -4 }, { 26679, 10, -4 }, { 12568, 10, -4 }, { 21095, 10, -4 }, { 50189, 10, -4 }, { 14025, 10, -4 }, { 22804, 10, -4 }, { 50044, 10, -4 }, { 40757, 10, -4 }, { 33926, 10, -4 }, { 37185, 10, -4 }, { 35863, 10, -4 }, { 51576, 10, -4 }, { 48901, 10, -4 }, { 5776, 10, -3 }, { 62887, 10, -4 }, { -947, 10, -4 }, { 3084, 10, -4 }, { -35213, 10, -4 }, { -34774, 10, -4 }, { -5213, 10, -3 }, { -51868, 10, -4 }, { -12892, 10, -4 } }, y { { -20153, 10, -4 }, { -9081, 10, -4 }, { 30219, 10, -4 }, { 14202, 10, -4 }, { -10133, 10, -4 }, { 5011, 10, -4 }, { -17591, 10, -4 }, { 1334, 10, -3 }, { -19869, 10, -4 }, { -12929, 10, -4 }, { 28252, 10, -4 }, { 818, 10, -3 }, { -27444, 10, -4 }, { -11263, 10, -4 }, { -4326, 10, -4 }, { 9539, 10, -4 }, { -11952, 10, -4 }, { 15779, 10, -4 }, { -5713, 10, -4 }, { 8153, 10, -4 }, { 17779, 10, -4 }, { -14446, 10, -4 }, { 917, 10, -3 }, { 6498, 10, -4 }, { -12106, 10, -4 }, { -2744, 10, -3 }, { 12304, 10, -4 }, { -10206, 10, -4 }, { -25517, 10, -4 }, { -881, 10, -3 }, { -23702, 10, -4 }, { -8592, 10, -4 }, { 30094, 10, -4 }, { 32148, 10, -4 }, { 3397, 10, -3 }, { 8007, 10, -4 }, { -1895, 10, -4 }, { 14606, 10, -4 }, { -29531, 10, -4 }, { -3715, 10, -3 }, { -22762, 10, -4 }, { 26544, 10, -4 }, { -1165, 10, -3 }, { 13004, 10, -4 }, { 357, 10, -2 } }, z { { 2149, 10, -4 }, { 21479, 10, -4 }, { 9176, 10, -4 }, { 8981, 10, -4 }, { -656, 10, -3 }, { -3997, 10, -4 }, { -5674, 10, -4 }, { -3654, 10, -4 }, { 8694, 10, -4 }, { -20259, 10, -4 }, { -1608, 10, -4 }, { 7507, 10, -4 }, { 9131, 10, -4 }, { 9545, 10, -4 }, { 112, 10, -3 }, { -394, 10, -4 }, { -534, 10, -3 }, { -8371, 10, -4 }, { -13316, 10, -4 }, { -14832, 10, -4 }, { 6224, 10, -4 }, { 1046, 10, -4 }, { -11751, 10, -4 }, { 5508, 10, -4 }, { -11437, 10, -4 }, { -10424, 10, -4 }, { -13214, 10, -4 }, { 13695, 10, -4 }, { 14286, 10, -4 }, { -20922, 10, -4 }, { -22067, 10, -4 }, { -28326, 10, -4 }, { 7934, 10, -4 }, { -9615, 10, -4 }, { -1675, 10, -4 }, { 17161, 10, -4 }, { 5374, 10, -4 }, { 855, 10, -3 }, { 19475, 10, -4 }, { 416, 10, -3 }, { -4225, 10, -4 }, { -9867, 10, -4 }, { -18346, 10, -4 }, { -21068, 10, -4 }, { 13621, 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 "03684FDE00000003" }, { 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 { 516746, 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 { 40734, 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 { "10366900 7 18059582455191057872", "10498660 4 18409167705595471094", "10928967 22 11240003321873076052", "11370993 70 18333728056972383388", "12403259 327 13118296853347551279", "12892183 10 11242267250325939991", "13402501 40 18337385045716293700", "13583140 156 13263265322613085406", "14123250 116 18197788695426458017", "14251764 30 13542182843867378461", "14251764 38 18411983555428418160", "14790565 3 17909832029763423553", "14957384 54 18040988605526548288", "15537594 2 10447930594357381972", "17980427 23 17832964080236873018", "1813 80 13326564164085019570", "192875 21 18118111477323602866", "20715895 44 18187916257750992845", "21095088 737 18412267246017020240", "21864079 5 18267593407350207424", "22749437 52 18261401065511295732", "22950370 63 10951773022982723990", "23352939 185 17989207071067333283", "235170 7 17275109409821826590", "23559900 14 18341331115844269910", "238 59 18202280338276163992", "341906 21 17676773171022777502", "351380 180 18410288129951683286", "4028521 119 18410296925686301870", "474 4 17459476546096631647", "5262128 65 17843698668156293022", "526903 126 18408889516274003817", "6328613 192 17968104162071176556", "67856867 119 18189319191649171370", "9709674 26 18342185466201041596", "9981440 41 18187359943559058618" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 40869, 10, -2 }, { 1051, 10, -2 }, { 311, 10, -2 }, { 151, 10, -2 }, { 634, 10, -2 }, { 66, 10, -2 }, { -12, 10, -2 }, { 441, 10, -2 }, { -42, 10, -1 }, { 11, 10, -1 }, { 69, 10, -2 }, { -19, 10, -2 }, { -41, 10, -2 }, { 65, 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 { 825261, 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 { 2388, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 57, 142, 31, 87, 54, 121, 32, 73, 105, 70, 144, 19, 157, 126, 34, 138, 137, 151, 29, 147, 24, 62, 104, 46, 74, 111, 133, 100, 4, 15, 148, 86, 134, 2, 96, 115, 49, 124, 5, 42, 43, 149, 76, 28, 66, 107, 40, 35, 109, 125, 92, 97, 71, 112, 11, 7, 80, 145, 119, 30, 37, 90, 6, 152, 140, 89, 82, 102, 132, 14, 78, 8, 98, 99, 67, 114, 17, 127, 38, 69, 36, 41, 91, 146, 53, 120, 23, 154, 9, 10, 18, 108, 135, 83, 64, 122, 22, 153, 65, 39, 117, 16, 123, 47, 26, 128, 51, 72, 27, 55, 59, 155, 93, 50, 103, 13, 129, 110, 20, 143, 113, 1, 141, 84, 63, 156, 68, 21, 94, 44, 33, 52, 61, 48, 118, 12, 131, 25, 79, 56, 136, 130, 101, 75, 139, 85, 58, 106, 95, 150, 77, 88, 45, 116, 81, 60 } } } } }, 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 { "18", "1 -0.43", "13 0.28", "14 0.63", "15 0.09", "16 0.09", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.63", "3 -0.65", "4 -0.57", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.5" } }, { 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 { "8", "1 10 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 3 4 21 anion", "3 8 11 12 hydrophobe", "5 5 6 7 8 9 hydrophobe", "6 15 16 17 18 19 20 rings" } } }, count { heavy-atom 21, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }