PC-Compounds ::= { { id { id cid 57369890 }, 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 }, element { o, o, o, 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, h, h }, isotope { { aid 32, value 2 }, { aid 35, value 2 }, { aid 36, value 2 }, { aid 44, value 2 }, { aid 47, value 2 }, { aid 50, value 2 }, { aid 53, value 2 }, { aid 54, value 2 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 9, 10, 11, 11, 12, 12, 12, 13, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 18, 19, 20, 20, 21, 21, 22 }, aid2 { 11, 52, 23, 55, 23, 5, 6, 24, 25, 7, 26, 27, 8, 28, 29, 12, 30, 31, 10, 32, 10, 11, 33, 34, 35, 15, 36, 37, 38, 39, 14, 16, 40, 41, 17, 42, 43, 20, 44, 23, 45, 46, 19, 47, 19, 21, 48, 49, 50, 22, 51, 22, 53, 54 }, order { 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, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 11, above 1, top 9, bottom 15, below 36, parity clockwise, type tetrahedral }, planar { left 8, ltop 6, lbottom 32, right 10, rtop 9, rbottom 35, parity any, type planar }, planar { left 15, ltop 11, lbottom 44, right 20, rtop 22, rbottom 51, parity any, type planar }, planar { left 17, ltop 14, lbottom 47, right 19, rtop 18, rbottom 50, parity any, type planar }, planar { left 21, ltop 18, lbottom 53, right 22, rtop 20, rbottom 54, parity any, type planar } }, 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 }, conformers { { x { { 52167, 10, -4 }, { -64982, 10, -4 }, { -45094, 10, -4 }, { 3377, 10, -4 }, { 806, 10, -4 }, { 17292, 10, -4 }, { 2, 10, -1 }, { 28416, 10, -4 }, { 49196, 10, -4 }, { 3818, 10, -3 }, { 49629, 10, -4 }, { -718, 10, -4 }, { -39015, 10, -4 }, { -37685, 10, -4 }, { 37619, 10, -4 }, { -5172, 10, -3 }, { -25127, 10, -4 }, { -2587, 10, -4 }, { -15203, 10, -4 }, { 29284, 10, -4 }, { 9506, 10, -4 }, { 17793, 10, -4 }, { -53134, 10, -4 }, { -4134, 10, -4 }, { 1697, 10, -4 }, { 7665, 10, -4 }, { -9282, 10, -4 }, { 18524, 10, -4 }, { 17946, 10, -4 }, { 12033, 10, -4 }, { -5099, 10, -4 }, { 2832, 10, -3 }, { 58663, 10, -4 }, { 48541, 10, -4 }, { 38314, 10, -4 }, { 58307, 10, -4 }, { -10775, 10, -4 }, { 6505, 10, -4 }, { 58, 10, -4 }, { -38964, 10, -4 }, { -30301, 10, -4 }, { -46267, 10, -4 }, { -37888, 10, -4 }, { 35804, 10, -4 }, { -6047, 10, -3 }, { -51685, 10, -4 }, { -24221, 10, -4 }, { -1706, 10, -4 }, { -3021, 10, -4 }, { -16186, 10, -4 }, { 3097, 10, -3 }, { 54125, 10, -4 }, { 11444, 10, -4 }, { 15865, 10, -4 }, { -66232, 10, -4 } }, y { { 598, 10, -3 }, { 2051, 10, -3 }, { 20695, 10, -4 }, { 2268, 10, -3 }, { 12803, 10, -4 }, { 29115, 10, -4 }, { 19118, 10, -4 }, { 19068, 10, -4 }, { 7756, 10, -4 }, { 18014, 10, -4 }, { -1716, 10, -4 }, { 8949, 10, -4 }, { -5956, 10, -4 }, { -1998, 10, -3 }, { -10424, 10, -4 }, { 1193, 10, -4 }, { -26721, 10, -4 }, { -37188, 10, -4 }, { -30544, 10, -4 }, { -15694, 10, -4 }, { -28975, 10, -4 }, { -23741, 10, -4 }, { 1506, 10, -3 }, { 30667, 10, -4 }, { 17414, 10, -4 }, { 4327, 10, -4 }, { 8718, 10, -4 }, { 35712, 10, -4 }, { 35572, 10, -4 }, { 23227, 10, -4 }, { 27418, 10, -4 }, { 12303, 10, -4 }, { 13294, 10, -4 }, { 1913, 10, -4 }, { 24838, 10, -4 }, { -832, 10, -3 }, { 4732, 10, -4 }, { 735, 10, -4 }, { 13691, 10, -4 }, { -6582, 10, -4 }, { 85, 10, -4 }, { -26117, 10, -4 }, { -19315, 10, -4 }, { -12751, 10, -4 }, { -4666, 10, -4 }, { 2089, 10, -4 }, { -28473, 10, -4 }, { -46928, 10, -4 }, { -39214, 10, -4 }, { -28849, 10, -4 }, { -13826, 10, -4 }, { -206, 10, -4 }, { -27325, 10, -4 }, { -25419, 10, -4 }, { 29493, 10, -4 } }, z { { -17459, 10, -4 }, { 808, 10, -4 }, { -10243, 10, -4 }, { 13908, 10, -4 }, { 2465, 10, -4 }, { 14212, 10, -4 }, { -11406, 10, -4 }, { 14958, 10, -4 }, { 6495, 10, -4 }, { 5821, 10, -4 }, { -566, 10, -3 }, { -22387, 10, -4 }, { -1783, 10, -4 }, { 4235, 10, -4 }, { -8375, 10, -4 }, { 2817, 10, -4 }, { -483, 10, -4 }, { 2999, 10, -4 }, { 769, 10, -3 }, { 727, 10, -4 }, { 6397, 10, -4 }, { -2765, 10, -4 }, { -2972, 10, -4 }, { 13477, 10, -4 }, { 23394, 10, -4 }, { 3295, 10, -4 }, { 3695, 10, -4 }, { 5545, 10, -4 }, { 23056, 10, -4 }, { -1292, 10, -3 }, { -1232, 10, -3 }, { 23469, 10, -4 }, { 6934, 10, -4 }, { 15751, 10, -4 }, { -264, 10, -3 }, { -4454, 10, -4 }, { -21428, 10, -4 }, { -22004, 10, -4 }, { -3222, 10, -3 }, { -12744, 10, -4 }, { 994, 10, -4 }, { 1254, 10, -4 }, { 1518, 10, -3 }, { -18868, 10, -4 }, { -222, 10, -4 }, { 13738, 10, -4 }, { -11175, 10, -4 }, { 7954, 10, -4 }, { -7773, 10, -4 }, { 18391, 10, -4 }, { 11295, 10, -4 }, { -24706, 10, -4 }, { 1698, 10, -3 }, { -1333, 10, -3 }, { -2929, 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 "036B652200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 78665, 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 { 40654, 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 { "11112241 14 17416103191460064992", "12769317 202 18339635655491592195", "13402501 40 18411981403301454954", "13944108 23 17907578026356890489", "14114211 68 18043835120587550358", "14251764 38 18123746719017950923", "144659 178 18337677519703647653", "144659 39 15720772638206204095", "15322687 12 18412258407385860035", "15406563 190 17386567934575754541", "17093844 170 18411696617121107256", "21279426 13 18342462547320830246", "21585483 110 18265326215007054205", "3014063 31 18343025506011840506", "338550 245 18261959651371788397", "3680242 22 18336259042561288666", "445580 2 18272089452230376198", "5047190 48 17331108911093116336", "508706 21 18264766734965403139", "59755656 215 18336537305366398967", "6433294 58 18193832648310206331" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45572, 10, -2 }, { 1229, 10, -2 }, { 457, 10, -2 }, { 145, 10, -2 }, { 969, 10, -2 }, { 249, 10, -2 }, { -46, 10, -2 }, { -606, 10, -2 }, { -153, 10, -2 }, { 175, 10, -2 }, { 132, 10, -2 }, { -104, 10, -2 }, { -88, 10, -2 }, { 172, 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 { 860736, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2797, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 44, 109, 46, 59, 72, 80, 81, 79, 6, 96, 25, 30, 40, 61, 64, 5, 50, 57, 125, 39, 22, 48, 100, 122, 90, 27, 101, 99, 129, 38, 23, 19, 126, 70, 24, 104, 11, 86, 76, 31, 130, 77, 47, 16, 58, 56, 108, 128, 51, 82, 131, 12, 95, 114, 98, 7, 84, 69, 34, 123, 63, 32, 93, 74, 52, 120, 118, 107, 17, 112, 91, 102, 62, 127, 15, 65, 28, 4, 9, 124, 113, 13, 119, 68, 106, 75, 116, 73, 26, 35, 66, 55, 21, 105, 71, 53, 3, 83, 60, 78, 92, 14, 89, 2, 97, 41, 85, 33, 88, 37, 115, 103, 43, 54, 29, 20, 49, 18, 94, 121, 36, 45, 110, 42, 111, 87, 117, 67, 8, 10 } } } } }, 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 -0.68", "10 -0.29", "11 0.42", "14 0.14", "15 -0.29", "16 0.06", "17 -0.29", "18 0.28", "19 -0.29", "2 -0.65", "20 -0.15", "21 -0.29", "22 -0.15", "23 0.66", "3 -0.57", "32 0.15", "35 0.15", "44 0.15", "47 0.15", "50 0.15", "51 0.15", "52 0.4", "53 0.15", "54 0.15", "55 0.5", "6 0.14", "8 -0.29", "9 0.14" } }, { 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 { 14, 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 { "8", "1 1 acceptor", "1 1 donor", "1 12 hydrophobe", "1 2 acceptor", "1 3 acceptor", "3 2 3 23 anion", "4 13 14 16 17 hydrophobe", "5 4 5 6 7 8 hydrophobe" } } }, count { heavy-atom 23, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 4, bond-chiral-def 0, bond-chiral-undef 4, isotope-atom 8, covalent-unit 1, tautomers 1 } } }