PC-Compounds ::= { { id { id cid 69985483 }, 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 }, element { o, o, o, o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 18, 19, 20, 20, 20, 21, 21, 21, 23, 24, 25, 25, 26, 26, 27, 28, 28, 28 }, aid2 { 12, 15, 13, 35, 14, 36, 16, 40, 12, 17, 18, 17, 20, 37, 17, 19, 18, 24, 22, 24, 23, 26, 28, 22, 45, 46, 13, 29, 14, 30, 15, 31, 16, 32, 33, 34, 19, 22, 21, 38, 39, 23, 41, 42, 25, 43, 27, 44, 27, 47, 48, 49, 50, 51 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 1, top 5, bottom 13, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 2, top 12, bottom 14, below 30, parity any, type tetrahedral }, tetrahedral { center 14, above 3, top 13, bottom 15, below 31, parity any, type tetrahedral }, tetrahedral { center 15, above 1, top 14, bottom 16, below 32, parity clockwise, 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 }, conformers { { x { { 21414, 10, -4 }, { -461, 10, -3 }, { 23654, 10, -4 }, { 46428, 10, -4 }, { 7453, 10, -4 }, { -1466, 10, -3 }, { -525, 10, -4 }, { 29822, 10, -4 }, { 33371, 10, -4 }, { -50972, 10, -4 }, { 16432, 10, -4 }, { 8107, 10, -4 }, { 4237, 10, -4 }, { 17391, 10, -4 }, { 25353, 10, -4 }, { 40448, 10, -4 }, { -3189, 10, -4 }, { 1755, 10, -3 }, { 12403, 10, -4 }, { -26692, 10, -4 }, { -35099, 10, -4 }, { 20824, 10, -4 }, { -39295, 10, -4 }, { 37037, 10, -4 }, { -32949, 10, -4 }, { -5218, 10, -3 }, { -411, 10, -2 }, { -60653, 10, -4 }, { 1709, 10, -4 }, { -835, 10, -4 }, { 16435, 10, -4 }, { 22222, 10, -4 }, { 44019, 10, -4 }, { 43736, 10, -4 }, { -12734, 10, -4 }, { 17954, 10, -4 }, { -15688, 10, -4 }, { -24002, 10, -4 }, { -32475, 10, -4 }, { 56061, 10, -4 }, { -29349, 10, -4 }, { -43867, 10, -4 }, { 47143, 10, -4 }, { -23494, 10, -4 }, { 7073, 10, -4 }, { 22739, 10, -4 }, { -60742, 10, -4 }, { -39116, 10, -4 }, { -55648, 10, -4 }, { -64914, 10, -4 }, { -68588, 10, -4 } }, y { { -1618, 10, -3 }, { -30808, 10, -4 }, { -16831, 10, -4 }, { -28464, 10, -4 }, { 2808, 10, -4 }, { 5923, 10, -4 }, { 23611, 10, -4 }, { 6611, 10, -4 }, { 30159, 10, -4 }, { -3586, 10, -4 }, { 46755, 10, -4 }, { -12126, 10, -4 }, { -2028, 10, -3 }, { -26051, 10, -4 }, { -27346, 10, -4 }, { -27304, 10, -4 }, { 11098, 10, -4 }, { 10555, 10, -4 }, { 23416, 10, -4 }, { 13668, 10, -4 }, { 15749, 10, -4 }, { 33422, 10, -4 }, { 2804, 10, -4 }, { 17148, 10, -4 }, { -4674, 10, -4 }, { -15025, 10, -4 }, { -15954, 10, -4 }, { 9, 10, -2 }, { -14137, 10, -4 }, { -14275, 10, -4 }, { -35689, 10, -4 }, { -36312, 10, -4 }, { -1794, 10, -3 }, { -3569, 10, -3 }, { -2668, 10, -3 }, { -15961, 10, -4 }, { -4071, 10, -4 }, { 23344, 10, -4 }, { 824, 10, -3 }, { -28475, 10, -4 }, { 21561, 10, -4 }, { 21852, 10, -4 }, { 14892, 10, -4 }, { -2278, 10, -4 }, { 49217, 10, -4 }, { 53846, 10, -4 }, { -21553, 10, -4 }, { -23891, 10, -4 }, { 2117, 10, -4 }, { 10357, 10, -4 }, { -656, 10, -3 } }, z { { 11682, 10, -4 }, { -73, 10, -3 }, { -18202, 10, -4 }, { 14749, 10, -4 }, { 5543, 10, -4 }, { 12922, 10, -4 }, { 4803, 10, -4 }, { -3127, 10, -4 }, { -8468, 10, -4 }, { 35, 10, -4 }, { -5268, 10, -4 }, { 7892, 10, -4 }, { -451, 10, -3 }, { -9371, 10, -4 }, { 3545, 10, -4 }, { 1939, 10, -4 }, { 792, 10, -3 }, { 587, 10, -4 }, { 208, 10, -4 }, { 15894, 10, -4 }, { 3305, 10, -4 }, { -4537, 10, -4 }, { -3222, 10, -4 }, { -7532, 10, -4 }, { -12894, 10, -4 }, { -7417, 10, -4 }, { -15547, 10, -4 }, { 9802, 10, -4 }, { 16536, 10, -4 }, { -12131, 10, -4 }, { -14467, 10, -4 }, { 9048, 10, -4 }, { -2445, 10, -4 }, { -4274, 10, -4 }, { 267, 10, -3 }, { -26032, 10, -4 }, { 14433, 10, -4 }, { 20291, 10, -4 }, { 23453, 10, -4 }, { 13423, 10, -4 }, { -4024, 10, -4 }, { 5743, 10, -4 }, { -10765, 10, -4 }, { -17557, 10, -4 }, { -2342, 10, -4 }, { -8752, 10, -4 }, { -6368, 10, -4 }, { -22611, 10, -4 }, { 19432, 10, -4 }, { 6366, 10, -4 }, { 10753, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042BE4CB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 570252, 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 { 86413, 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 { "11578080 2 17096108976670250298", "12035759 4 18200882875628386687", "12422481 6 17701801216714615638", "12553582 1 17978250260890755603", "12730499 353 18262812894423556633", "12788726 201 17274556330405190057", "13004483 165 17470720010057046691", "13009979 54 18059577919056259979", "13083527 12 18337667500050432280", "13257819 101 16661202688806189084", "13899415 180 18115861910766109260", "14117953 113 17981886341976092357", "15420108 30 17840890494179782784", "15537594 2 18059581355953359719", "17138139 8 17628911532754843661", "17349148 13 18341325617595294914", "1813 80 18197220252099017054", "19319366 153 17982160429524599343", "20739085 24 18341041935290139298", "21421861 104 18271257044908940713", "21634736 98 18271250430385167271", "22393880 68 18343306972108979421", "238 59 18337114578386951689", "338550 245 18271526408030261083", "340366 18 18123756353331702977", "4280585 95 18054800476973567542", "4409770 3 17112694246371155856", "463206 1 18271807956000472627" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51788, 10, -2 }, { 1002, 10, -2 }, { 47, 10, -1 }, { 133, 10, -2 }, { 1272, 10, -2 }, { 203, 10, -2 }, { 2, 10, -2 }, { -328, 10, -2 }, { 28, 10, -2 }, { -643, 10, -2 }, { 65, 10, -2 }, { 31, 10, -2 }, { -35, 10, -2 }, { -239, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1120214, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2801, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 108, 37, 121, 129, 35, 126, 123, 101, 109, 97, 8, 142, 150, 64, 139, 23, 103, 77, 159, 96, 16, 134, 61, 41, 116, 67, 9, 24, 20, 78, 66, 130, 30, 160, 147, 106, 149, 17, 32, 60, 44, 122, 29, 84, 36, 156, 148, 51, 136, 6, 138, 105, 48, 62, 98, 71, 18, 102, 120, 49, 10, 28, 50, 81, 53, 33, 137, 144, 119, 155, 68, 104, 57, 26, 158, 107, 70, 39, 133, 154, 132, 91, 140, 93, 117, 99, 90, 42, 131, 95, 124, 19, 94, 56, 153, 59, 141, 127, 115, 11, 111, 113, 25, 13, 75, 145, 52, 22, 114, 89, 12, 128, 125, 54, 88, 65, 21, 157, 92, 4, 86, 80, 110, 146, 112, 83, 82, 27, 58, 15, 100, 7, 151, 5, 3, 143, 135, 43, 47, 76, 118, 55, 73, 69, 63, 14, 46, 74, 152, 45, 2, 79, 38, 85, 87, 40, 34, 72, 31 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.56", "10 0.05", "11 -0.9", "12 0.54", "13 0.28", "14 0.28", "15 0.28", "16 0.28", "17 0.27", "18 0.11", "19 0.23", "2 -0.68", "20 0.37", "21 0.18", "22 0.41", "23 -0.33", "24 0.47", "25 -0.15", "26 -0.3", "27 -0.15", "28 0.26", "3 -0.68", "35 0.4", "36 0.4", "37 0.4", "4 -0.68", "40 0.4", "43 0.15", "44 0.15", "45 0.4", "46 0.4", "47 0.15", "48 0.15", "5 0.05", "6 -0.85", "7 -0.57", "8 -0.57", "9 -0.62" } }, { 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 { 7, 10, 0 } }, { 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 { "17", "1 1 acceptor", "1 10 cation", "1 11 cation", "1 11 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 6 donor", "3 8 9 24 cation", "4 5 6 7 17 cation", "5 1 12 13 14 15 rings", "5 10 23 25 26 27 rings", "5 5 7 17 18 19 rings", "6 8 9 18 19 22 24 rings" } } }, count { heavy-atom 28, atom-chiral 4, atom-chiral-def 2, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }