PC-Compounds ::= { { id { id cid 18590523 }, 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 }, element { 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, 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, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 14, 21, 10, 11, 13, 14, 15, 43, 18, 23, 21, 24, 48, 8, 9, 12, 29, 10, 30, 31, 11, 32, 33, 34, 35, 36, 37, 38, 39, 40, 14, 41, 42, 16, 17, 18, 19, 20, 44, 21, 22, 45, 22, 46, 47, 24, 25, 26, 27, 49, 28, 50, 28, 52, 51 }, order { double, double, single, single, single, single, 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, double, single, double, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, double, 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 }, conformers { { x { { -4445, 10, -4 }, { -35913, 10, -4 }, { 20798, 10, -4 }, { -7429, 10, -4 }, { -6424, 10, -4 }, { -18182, 10, -4 }, { 46161, 10, -4 }, { 35413, 10, -4 }, { 3968, 10, -3 }, { 26914, 10, -4 }, { 31036, 10, -4 }, { 5395, 10, -3 }, { 12299, 10, -4 }, { -769, 10, -4 }, { -19863, 10, -4 }, { -25294, 10, -4 }, { -26698, 10, -4 }, { -18305, 10, -4 }, { -37558, 10, -4 }, { -38962, 10, -4 }, { -25118, 10, -4 }, { -44392, 10, -4 }, { 295, 10, -4 }, { -5471, 10, -4 }, { 13076, 10, -4 }, { 128, 10, -3 }, { 1991, 10, -3 }, { 1401, 10, -3 }, { 53231, 10, -4 }, { 40117, 10, -4 }, { 28903, 10, -4 }, { 33523, 10, -4 }, { 47439, 10, -4 }, { 33141, 10, -4 }, { 19172, 10, -4 }, { 37409, 10, -4 }, { 26231, 10, -4 }, { 61782, 10, -4 }, { 58755, 10, -4 }, { 47388, 10, -4 }, { 17129, 10, -4 }, { 9639, 10, -4 }, { -288, 10, -3 }, { -23228, 10, -4 }, { -41892, 10, -4 }, { -44295, 10, -4 }, { -53933, 10, -4 }, { -22285, 10, -4 }, { 17758, 10, -4 }, { -3244, 10, -4 }, { 1934, 10, -3 }, { 29829, 10, -4 } }, y { { 40204, 10, -4 }, { -16614, 10, -4 }, { 17604, 10, -4 }, { 17093, 10, -4 }, { -10599, 10, -4 }, { -3089, 10, -3 }, { 10843, 10, -4 }, { 1937, 10, -3 }, { 1815, 10, -4 }, { 26879, 10, -4 }, { 9903, 10, -4 }, { 2615, 10, -4 }, { 24871, 10, -4 }, { 2858, 10, -3 }, { 16299, 10, -4 }, { 3974, 10, -4 }, { 28085, 10, -4 }, { -8728, 10, -4 }, { 3436, 10, -4 }, { 27546, 10, -4 }, { -1912, 10, -3 }, { 15223, 10, -4 }, { -22658, 10, -4 }, { -329, 10, -2 }, { -24596, 10, -4 }, { -4492, 10, -3 }, { -36581, 10, -4 }, { -46734, 10, -4 }, { 17561, 10, -4 }, { 26578, 10, -4 }, { 12999, 10, -4 }, { -5821, 10, -4 }, { -3504, 10, -4 }, { 34317, 10, -4 }, { 32375, 10, -4 }, { 16529, 10, -4 }, { 2858, 10, -4 }, { -3257, 10, -4 }, { 913, 10, -3 }, { -4319, 10, -4 }, { 33887, 10, -4 }, { 18585, 10, -4 }, { 8199, 10, -4 }, { 38017, 10, -4 }, { -6083, 10, -4 }, { 36716, 10, -4 }, { 14806, 10, -4 }, { -38275, 10, -4 }, { -16802, 10, -4 }, { -52864, 10, -4 }, { -56047, 10, -4 }, { -37994, 10, -4 } }, z { { 879, 10, -3 }, { 12528, 10, -4 }, { 7523, 10, -4 }, { 593, 10, -3 }, { -6286, 10, -4 }, { 907, 10, -3 }, { -5533, 10, -4 }, { -12359, 10, -4 }, { 5017, 10, -4 }, { -2087, 10, -4 }, { 14712, 10, -4 }, { -15757, 10, -4 }, { 16954, 10, -4 }, { 10157, 10, -4 }, { -784, 10, -4 }, { -4416, 10, -4 }, { -3777, 10, -4 }, { -14, 10, -2 }, { -1104, 10, -3 }, { -104, 10, -2 }, { 7361, 10, -4 }, { -14032, 10, -4 }, { -3875, 10, -4 }, { 3632, 10, -4 }, { -9211, 10, -4 }, { 5849, 10, -4 }, { -7041, 10, -4 }, { 477, 10, -4 }, { -484, 10, -4 }, { -19152, 10, -4 }, { -18495, 10, -4 }, { 144, 10, -4 }, { 10652, 10, -4 }, { 306, 10, -3 }, { -757, 10, -3 }, { 20716, 10, -4 }, { 21613, 10, -4 }, { -1085, 10, -3 }, { -23131, 10, -4 }, { -2113, 10, -3 }, { 20907, 10, -4 }, { 25557, 10, -4 }, { 7838, 10, -4 }, { -1336, 10, -4 }, { -13999, 10, -4 }, { -12741, 10, -4 }, { -19203, 10, -4 }, { 14708, 10, -4 }, { -15171, 10, -4 }, { 11721, 10, -4 }, { 2152, 10, -4 }, { -11236, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "011BAB3B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 753985, 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 { 50778, 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 { "10190108 129 18338801238847836991", "10675989 125 18197484147849295792", "107951 10 17603585240033749777", "1100329 8 17261591777578779081", "12553582 1 17039780141275207344", "12712778 12 18339345466827597888", "12788726 201 17681828849777605658", "13122387 1 17403172600095084810", "13402501 40 18269284627869128366", "13726171 33 18193292981670935368", "13785724 45 17255134856726896275", "13941206 138 18334584499400234030", "14114211 68 18191892044509939549", "14117953 113 15746960170321947484", "14251757 5 18121514702525082396", "14725015 67 18123734603021100514", "14931854 50 18198347251997432380", "15439362 3 17975973163841750308", "15927050 60 18412823565442906261", "16067690 210 14855009395629997078", "16719943 64 18410847768643659570", "17627616 140 17904496108243906702", "20642791 239 16965473479603692781", "20764821 26 18339086990583410722", "20905425 154 17842831127627953236", "22907989 373 17900251202659200989", "23558518 356 17837774422012054977", "23559900 14 17979901727577610779", "3298306 158 18412252931102006381", "354706 35 17909245220728200828", "508706 21 18339081617700824934", "5265222 85 18336553819025678812", "5283178 26 17912666879085243258", "59755656 215 18339345436778891565", "6608658 132 16681482785417354814", "7471813 234 17550081694229781543", "9981440 41 18335695031524039563" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54456, 10, -2 }, { 805, 10, -2 }, { 649, 10, -2 }, { 139, 10, -2 }, { 239, 10, -2 }, { 574, 10, -2 }, { -5, 10, -2 }, { -545, 10, -2 }, { 367, 10, -2 }, { 142, 10, -2 }, { -126, 10, -2 }, { 34, 10, -2 }, { -6, 10, -1 }, { 114, 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 { 1176813, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 296, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 93, 36, 96, 127, 158, 6, 82, 150, 12, 146, 49, 141, 144, 34, 112, 98, 41, 30, 59, 56, 77, 72, 28, 11, 113, 116, 64, 37, 19, 92, 142, 15, 50, 7, 79, 143, 110, 55, 152, 107, 123, 136, 40, 74, 44, 91, 53, 31, 111, 105, 114, 135, 160, 62, 120, 133, 39, 157, 63, 69, 124, 8, 137, 155, 51, 140, 33, 153, 78, 88, 126, 57, 76, 85, 90, 43, 45, 104, 151, 75, 60, 17, 125, 139, 54, 102, 21, 119, 131, 66, 159, 132, 67, 3, 95, 83, 101, 22, 29, 87, 2, 100, 138, 71, 108, 25, 129, 5, 16, 115, 154, 147, 14, 38, 149, 65, 145, 18, 47, 89, 10, 130, 35, 148, 94, 20, 68, 97, 134, 106, 58, 23, 81, 27, 48, 109, 73, 4, 70, 103, 26, 32, 156, 99, 86, 61, 52, 42, 84, 46, 13, 80, 122, 117, 24, 128, 118, 9, 121 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.57", "10 0.27", "11 0.27", "13 0.33", "14 0.57", "15 0.12", "16 0.09", "17 -0.15", "18 0.36", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.63", "22 -0.15", "23 0.18", "24 0.12", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "3 -0.81", "4 -0.55", "43 0.37", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.37", "49 0.15", "5 -0.63", "50 0.15", "51 0.15", "52 0.15", "6 -0.55" } }, { 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 { 62, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 4 donor", "1 5 acceptor", "1 6 donor", "6 15 16 17 19 20 22 rings", "6 23 24 25 26 27 28 rings", "6 3 7 8 9 10 11 rings", "6 5 6 18 21 23 24 rings" } } }, count { heavy-atom 28, 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 8 } } }