PC-Compounds ::= { { id { id cid 56611548 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21 }, aid2 { 5, 6, 12, 51, 22, 54, 22, 6, 7, 23, 9, 24, 8, 25, 26, 10, 27, 28, 11, 29, 15, 30, 31, 12, 32, 13, 33, 14, 34, 35, 16, 36, 37, 20, 40, 41, 17, 38, 39, 18, 42, 43, 19, 44, 45, 21, 46, 47, 48, 49, 50, 22, 52, 53 }, order { single, single, single, single, single, single, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 1, top 7, bottom 6, below 23, parity counterclockwise, type tetrahedral }, tetrahedral { center 6, above 1, top 9, bottom 5, below 24, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 2, top 11, bottom 13, below 33, parity any, type tetrahedral }, planar { left 9, ltop 6, lbottom 29, right 11, rtop 12, rbottom 32, 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 }, conformers { { x { { -38387, 10, -4 }, { -23767, 10, -4 }, { 92273, 10, -4 }, { 79177, 10, -4 }, { -45271, 10, -4 }, { -3033, 10, -3 }, { -51732, 10, -4 }, { -52442, 10, -4 }, { -24059, 10, -4 }, { -60744, 10, -4 }, { -20976, 10, -4 }, { -14575, 10, -4 }, { -1402, 10, -4 }, { 947, 10, -3 }, { -60939, 10, -4 }, { 22719, 10, -4 }, { 33573, 10, -4 }, { 46737, 10, -4 }, { 57799, 10, -4 }, { -68723, 10, -4 }, { 70707, 10, -4 }, { 80891, 10, -4 }, { -51362, 10, -4 }, { -24398, 10, -4 }, { -46325, 10, -4 }, { -61865, 10, -4 }, { -42267, 10, -4 }, { -56772, 10, -4 }, { -21739, 10, -4 }, { -70991, 10, -4 }, { -56607, 10, -4 }, { -23314, 10, -4 }, { -12656, 10, -4 }, { -3364, 10, -4 }, { 2431, 10, -4 }, { 5979, 10, -4 }, { 11216, 10, -4 }, { 26351, 10, -4 }, { 20965, 10, -4 }, { -50669, 10, -4 }, { -6531, 10, -3 }, { 29902, 10, -4 }, { 35437, 10, -4 }, { 50191, 10, -4 }, { 44923, 10, -4 }, { 59862, 10, -4 }, { 54106, 10, -4 }, { -64383, 10, -4 }, { -79134, 10, -4 }, { -68752, 10, -4 }, { -31768, 10, -4 }, { 7494, 10, -3 }, { 68682, 10, -4 }, { 98849, 10, -4 } }, y { { -24051, 10, -4 }, { 30526, 10, -4 }, { -7686, 10, -4 }, { -19296, 10, -4 }, { -16233, 10, -4 }, { -15768, 10, -4 }, { -24164, 10, -4 }, { -16611, 10, -4 }, { -3306, 10, -4 }, { -38, 10, -2 }, { 7299, 10, -4 }, { 19839, 10, -4 }, { 22671, 10, -4 }, { 11995, 10, -4 }, { 3637, 10, -4 }, { 15593, 10, -4 }, { 492, 10, -3 }, { 8433, 10, -4 }, { -1882, 10, -4 }, { 16401, 10, -4 }, { 1193, 10, -4 }, { -9708, 10, -4 }, { -8098, 10, -4 }, { -20982, 10, -4 }, { -3357, 10, -3 }, { -26908, 10, -4 }, { -14168, 10, -4 }, { -23279, 10, -4 }, { -2931, 10, -4 }, { -6252, 10, -4 }, { 2885, 10, -4 }, { 6975, 10, -4 }, { 19184, 10, -4 }, { 24057, 10, -4 }, { 32363, 10, -4 }, { 2407, 10, -4 }, { 10518, 10, -4 }, { 25131, 10, -4 }, { 17132, 10, -4 }, { 5868, 10, -4 }, { -2795, 10, -4 }, { -4669, 10, -4 }, { 3521, 10, -4 }, { 18244, 10, -4 }, { 9355, 10, -4 }, { -2491, 10, -4 }, { -11776, 10, -4 }, { 23217, 10, -4 }, { 14522, 10, -4 }, { 21534, 10, -4 }, { 28615, 10, -4 }, { 10664, 10, -4 }, { 1903, 10, -4 }, { -14805, 10, -4 } }, z { { -19983, 10, -4 }, { -11786, 10, -4 }, { 13554, 10, -4 }, { -954, 10, -4 }, { -10137, 10, -4 }, { -11502, 10, -4 }, { 579, 10, -4 }, { 14017, 10, -4 }, { -16249, 10, -4 }, { 1315, 10, -3 }, { -862, 10, -3 }, { -13881, 10, -4 }, { -6534, 10, -4 }, { -8418, 10, -4 }, { 26505, 10, -4 }, { -1646, 10, -4 }, { -3465, 10, -4 }, { 352, 10, -3 }, { 1114, 10, -4 }, { 25647, 10, -4 }, { 863, 10, -3 }, { 646, 10, -3 }, { -13837, 10, -4 }, { -4057, 10, -4 }, { 2221, 10, -4 }, { -2584, 10, -4 }, { 1731, 10, -3 }, { 21569, 10, -4 }, { -26865, 10, -4 }, { 10108, 10, -4 }, { 5518, 10, -4 }, { 2002, 10, -4 }, { -24653, 10, -4 }, { 4186, 10, -4 }, { -9992, 10, -4 }, { -4409, 10, -4 }, { -19147, 10, -4 }, { -5665, 10, -4 }, { 9073, 10, -4 }, { 29634, 10, -4 }, { 34233, 10, -4 }, { 394, 10, -4 }, { -14184, 10, -4 }, { 35, 10, -4 }, { 143, 10, -2 }, { -9649, 10, -4 }, { 4113, 10, -4 }, { 18257, 10, -4 }, { 22824, 10, -4 }, { 35316, 10, -4 }, { -16978, 10, -4 }, { 5125, 10, -4 }, { 19371, 10, -4 }, { 12032, 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 "035FD2DC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 103053, 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 { 40655, 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 { "10669705 176 9583519837141167864", "11809386 21 17968923215833100484", "12760667 363 18260260893280279487", "14123256 34 18113332033838105158", "14251732 14 12540692682799114753", "14930077 153 11819579059036168178", "15461852 350 12540698111331646786", "17780758 139 17989203754788188385", "20281389 69 11095888211448795068", "21795232 338 18412541016139491184", "21867018 265 13840276896224982986", "22288116 15 12179846112861735049", "23424784 1240 18200314317503400934", "23522609 53 18124057842154698805", "2748736 6 10231766586840737102", "445580 182 17917719010956746545", "4938544 92 15626221346840287349", "5104073 3 18060129990427843144", "5283384 27 13110969712191715067", "5470011 282 16515683356205765118", "9980921 7 12679167324262613306", "999808 66 17822010921404521154" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42927, 10, -2 }, { 2579, 10, -2 }, { 281, 10, -2 }, { 216, 10, -2 }, { 5261, 10, -2 }, { 34, 10, -2 }, { 92, 10, -2 }, { -1346, 10, -2 }, { 1936, 10, -2 }, { -321, 10, -2 }, { -99, 10, -2 }, { -505, 10, -2 }, { 25, 10, -2 }, { -26, 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 { 812925, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 265, 10, 0 } } } } }, 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, 27, 68, 62, 42, 79, 16, 70, 48, 38, 37, 93, 8, 5, 66, 76, 88, 12, 31, 41, 39, 91, 81, 87, 4, 102, 116, 83, 75, 22, 11, 92, 14, 71, 89, 74, 30, 52, 114, 67, 43, 24, 36, 25, 19, 115, 104, 56, 55, 117, 106, 85, 86, 59, 57, 64, 112, 99, 49, 21, 20, 101, 72, 63, 94, 35, 58, 18, 47, 9, 13, 109, 98, 7, 29, 51, 45, 108, 111, 65, 50, 44, 34, 6, 118, 96, 69, 23, 90, 3, 78, 97, 33, 40, 15, 73, 10, 103, 100, 110, 84, 32, 60, 61, 80, 107, 26, 53, 113, 54, 17, 2, 82, 95, 46, 105, 28, 77 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.3", "11 -0.29", "12 0.42", "2 -0.68", "21 0.06", "22 0.66", "23 0.1", "24 0.1", "29 0.15", "3 -0.65", "32 0.15", "4 -0.57", "5 -0.05", "51 0.4", "54 0.5", "6 0.09", "7 0.09", "9 -0.19" } }, { 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 { 146, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 20 hydrophobe", "1 3 acceptor", "1 4 acceptor", "3 3 4 22 anion", "4 7 8 10 15 hydrophobe" } } }, count { heavy-atom 22, atom-chiral 3, atom-chiral-def 2, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }