PC-Compounds ::= { { id { id cid 70633727 }, 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 }, element { s, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 12, 12, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 8, 12, 11, 13, 30, 13, 14, 8, 10, 11, 9, 14, 27, 9, 22, 11, 23, 12, 13, 24, 25, 26, 15, 16, 28, 29, 17, 18, 19, 31, 20, 32, 21, 33, 21, 34, 35 }, order { single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 1, top 6, bottom 9, below 22, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 7, top 8, bottom 11, below 23, parity any, type tetrahedral }, tetrahedral { center 10, above 6, top 12, bottom 13, below 24, 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 }, conformers { { x { { -21816, 10, -4 }, { -8601, 10, -4 }, { -51196, 10, -4 }, { -52336, 10, -4 }, { 15534, 10, -4 }, { -26121, 10, -4 }, { 1622, 10, -4 }, { -23985, 10, -4 }, { -11041, 10, -4 }, { -30894, 10, -4 }, { -14357, 10, -4 }, { -24594, 10, -4 }, { -45815, 10, -4 }, { 14042, 10, -4 }, { 2554, 10, -3 }, { 3426, 10, -3 }, { 45267, 10, -4 }, { 31328, 10, -4 }, { 53346, 10, -4 }, { 39405, 10, -4 }, { 50414, 10, -4 }, { -31789, 10, -4 }, { -11679, 10, -4 }, { -27996, 10, -4 }, { -14738, 10, -4 }, { -30609, 10, -4 }, { 1462, 10, -4 }, { 3149, 10, -3 }, { 21952, 10, -4 }, { -60988, 10, -4 }, { 47646, 10, -4 }, { 22763, 10, -4 }, { 61914, 10, -4 }, { 37118, 10, -4 }, { 567, 10, -2 } }, y { { 2057, 10, -4 }, { -5004, 10, -4 }, { 21058, 10, -4 }, { -1708, 10, -4 }, { -20766, 10, -4 }, { -4249, 10, -4 }, { -13677, 10, -4 }, { -11286, 10, -4 }, { -1693, 10, -3 }, { 9345, 10, -4 }, { -8251, 10, -4 }, { 15559, 10, -4 }, { 8623, 10, -4 }, { -15908, 10, -4 }, { -11678, 10, -4 }, { -1047, 10, -4 }, { -4675, 10, -4 }, { 12431, 10, -4 }, { 5174, 10, -4 }, { 2228, 10, -3 }, { 18653, 10, -4 }, { -18607, 10, -4 }, { -27656, 10, -4 }, { 14643, 10, -4 }, { 1966, 10, -3 }, { 23499, 10, -4 }, { -9595, 10, -4 }, { -20653, 10, -4 }, { -8227, 10, -4 }, { 20798, 10, -4 }, { -15142, 10, -4 }, { 15377, 10, -4 }, { 2349, 10, -4 }, { 32775, 10, -4 }, { 26322, 10, -4 } }, z { { 20419, 10, -4 }, { -20505, 10, -4 }, { -3005, 10, -4 }, { -3112, 10, -4 }, { -8749, 10, -4 }, { -4699, 10, -4 }, { 8423, 10, -4 }, { 7992, 10, -4 }, { 1915, 10, -4 }, { -42, 10, -2 }, { -10366, 10, -4 }, { 8216, 10, -4 }, { -3383, 10, -4 }, { 2435, 10, -4 }, { 11367, 10, -4 }, { 5227, 10, -4 }, { -2533, 10, -4 }, { 7302, 10, -4 }, { -8219, 10, -4 }, { 1617, 10, -4 }, { -6143, 10, -4 }, { 10251, 10, -4 }, { -307, 10, -4 }, { -13336, 10, -4 }, { 5768, 10, -4 }, { 12725, 10, -4 }, { 17737, 10, -4 }, { 1349, 10, -3 }, { 21139, 10, -4 }, { -2472, 10, -4 }, { -4238, 10, -4 }, { 13309, 10, -4 }, { -14266, 10, -4 }, { 3226, 10, -4 }, { -10572, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0435C8FF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 508452, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 49748, 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 { "10498660 4 18341613750124638152", "10670039 82 18059864917857207480", "12363563 72 11599737194242002170", "12596602 18 13623536757416025044", "12633257 1 15502654957525328836", "13533116 47 17023456435425650259", "1420 369 9655580720870466712", "14251764 30 13829837068027134749", "14251764 38 18120931698969293317", "14341114 328 14779270838884348540", "14528608 73 18412257350565416045", "14787075 74 18411692219370235443", "15163728 17 17631464358437174709", "15183329 4 18270975570517734454", "15342168 16 18260545627942066958", "15475509 35 7852699410368587293", "16752209 62 16702023036944458898", "17834072 32 18408042926822805328", "17857418 61 8574423223575097705", "17959699 21 18339074900456025465", "18186145 218 17274545442309568850", "19862831 5 16774076280465521018", "20374829 77 11455891356070365463", "20403669 9 10303819795405819136", "20626108 58 11671789239266715990", "21503847 285 18333732412517367304", "21857420 4 14971730599329192676", "21864079 5 18339073908513758952", "221357 26 18131354107185412048", "22646028 28 10159701300378828984", "23227448 37 18410854412414662983", "23557571 272 18337400459895035067", "23559900 14 18128246784082987387", "2637199 183 18410015446899699530", "27216 239 17967818283613530403", "2838139 119 18409442570554450156", "3472631 163 18267863870690634765", "4028521 119 18343302582593867296", "474 4 18409445864936667626", "5104073 3 17675919919876733178", "633830 44 18333726949261340950", "76465 3 10375871879042579518" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40258, 10, -2 }, { 1167, 10, -2 }, { 219, 10, -2 }, { 137, 10, -2 }, { 293, 10, -2 }, { 37, 10, -2 }, { 14, 10, -2 }, { 702, 10, -2 }, { -198, 10, -2 }, { 6, 10, -1 }, { 1, 10, -2 }, { -5, 10, -1 }, { -14, 10, -2 }, { -1, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 848437, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2267, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 9, 85, 20, 26, 34, 32, 87, 59, 83, 63, 2, 57, 22, 72, 4, 65, 88, 7, 14, 12, 80, 92, 86, 46, 24, 74, 33, 39, 5, 90, 62, 10, 50, 77, 36, 30, 27, 91, 81, 55, 52, 60, 47, 51, 53, 6, 48, 73, 45, 75, 84, 3, 15, 31, 29, 67, 89, 8, 71, 58, 82, 41, 38, 37, 18, 56, 69, 19, 28, 21, 78, 25, 64, 68, 54, 44, 49, 79, 13, 43, 16, 40, 66, 76, 17, 70, 23, 61, 35, 11, 42 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.45", "10 0.36", "11 0.58", "12 0.23", "13 0.66", "14 0.57", "15 0.2", "16 -0.14", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "27 0.37", "3 -0.65", "30 0.5", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "4 -0.57", "5 -0.57", "6 -0.59", "7 -0.65", "8 0.44", "9 0.28" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 58, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "3 3 4 13 anion", "4 6 8 9 11 rings", "6 16 17 18 19 20 21 rings", "7 1 6 8 9 10 11 12 rings" } } }, count { heavy-atom 21, atom-chiral 3, atom-chiral-def 1, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }