PC-Compounds ::= { { id { id cid 53029071 }, 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, 56, 57, 58, 59, 60, 61, 62, 63 }, element { o, o, o, 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 13, 13, 14, 14, 15, 15, 15, 15, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31, 31, 32, 32, 34, 34, 34 }, aid2 { 12, 16, 33, 34, 7, 12, 40, 10, 13, 16, 17, 18, 8, 11, 35, 9, 36, 37, 14, 38, 39, 12, 41, 42, 43, 44, 45, 17, 19, 21, 22, 16, 18, 46, 47, 23, 20, 24, 48, 28, 29, 26, 49, 27, 50, 25, 51, 25, 52, 53, 30, 54, 30, 55, 31, 56, 32, 57, 58, 33, 59, 33, 60, 61, 62, 63 }, order { double, double, 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, double, double, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 4, top 8, bottom 11, below 35, 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, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, conformers { { x { { -13732, 10, -4 }, { 10201, 10, -4 }, { 81432, 10, -4 }, { -29662, 10, -4 }, { 6247, 10, -4 }, { 34919, 10, -4 }, { -40762, 10, -4 }, { -54183, 10, -4 }, { -5536, 10, -3 }, { -7291, 10, -4 }, { -40616, 10, -4 }, { -16999, 10, -4 }, { 10569, 10, -4 }, { -68709, 10, -4 }, { 26849, 10, -4 }, { 13783, 10, -4 }, { 24075, 10, -4 }, { 36633, 10, -4 }, { 821, 10, -4 }, { 48459, 10, -4 }, { -70685, 10, -4 }, { -79085, 10, -4 }, { 27256, 10, -4 }, { 4227, 10, -4 }, { 17483, 10, -4 }, { -83037, 10, -4 }, { -91438, 10, -4 }, { 47683, 10, -4 }, { 60317, 10, -4 }, { -93413, 10, -4 }, { 58763, 10, -4 }, { 71398, 10, -4 }, { 7062, 10, -3 }, { 93234, 10, -4 }, { -39462, 10, -4 }, { -55801, 10, -4 }, { -62312, 10, -4 }, { -53511, 10, -4 }, { -47468, 10, -4 }, { -31162, 10, -4 }, { -7742, 10, -4 }, { -9966, 10, -4 }, { -41597, 10, -4 }, { -31222, 10, -4 }, { -48824, 10, -4 }, { 30677, 10, -4 }, { 25196, 10, -4 }, { -9724, 10, -4 }, { -62684, 10, -4 }, { -77674, 10, -4 }, { 37593, 10, -4 }, { -3508, 10, -4 }, { 20223, 10, -4 }, { -84578, 10, -4 }, { -9952, 10, -3 }, { 38542, 10, -4 }, { 6116, 10, -3 }, { -103031, 10, -4 }, { 58085, 10, -4 }, { 80293, 10, -4 }, { 97221, 10, -4 }, { 91597, 10, -4 }, { 100818, 10, -4 } }, y { { 5372, 10, -4 }, { -15783, 10, -4 }, { -30646, 10, -4 }, { 7113, 10, -4 }, { 4868, 10, -4 }, { 12726, 10, -4 }, { 11294, 10, -4 }, { 6544, 10, -4 }, { -8678, 10, -4 }, { 859, 10, -4 }, { 26478, 10, -4 }, { 4489, 10, -4 }, { 18191, 10, -4 }, { -13219, 10, -4 }, { 8, 10, -2 }, { -4262, 10, -4 }, { 21662, 10, -4 }, { 3188, 10, -4 }, { 2836, 10, -3 }, { -5736, 10, -4 }, { -14392, 10, -4 }, { -16241, 10, -4 }, { 3504, 10, -3 }, { 4155, 10, -3 }, { 44917, 10, -4 }, { -18589, 10, -4 }, { -20435, 10, -4 }, { -19034, 10, -4 }, { -808, 10, -4 }, { -2161, 10, -3 }, { -27405, 10, -4 }, { -9179, 10, -4 }, { -22476, 10, -4 }, { -24957, 10, -4 }, { 685, 10, -3 }, { 11294, 10, -4 }, { 10059, 10, -4 }, { -13565, 10, -4 }, { -12358, 10, -4 }, { 6692, 10, -4 }, { -10015, 10, -4 }, { 5359, 10, -4 }, { 31438, 10, -4 }, { 29888, 10, -4 }, { 29859, 10, -4 }, { -6311, 10, -4 }, { 10093, 10, -4 }, { 26502, 10, -4 }, { -12046, 10, -4 }, { -15345, 10, -4 }, { 37799, 10, -4 }, { 49146, 10, -4 }, { 55141, 10, -4 }, { -19498, 10, -4 }, { -22782, 10, -4 }, { -23275, 10, -4 }, { 9538, 10, -4 }, { -24874, 10, -4 }, { -37771, 10, -4 }, { -4702, 10, -4 }, { -16908, 10, -4 }, { -21743, 10, -4 }, { -32851, 10, -4 } }, z { { -19628, 10, -4 }, { -10704, 10, -4 }, { 2803, 10, -4 }, { -2794, 10, -4 }, { -653, 10, -4 }, { 6097, 10, -4 }, { -11054, 10, -4 }, { -5245, 10, -4 }, { -3561, 10, -4 }, { 3215, 10, -4 }, { -12554, 10, -4 }, { -782, 10, -3 }, { 2759, 10, -4 }, { 1785, 10, -4 }, { -13642, 10, -4 }, { -8124, 10, -4 }, { 5193, 10, -4 }, { -2477, 10, -4 }, { 3851, 10, -4 }, { -1093, 10, -4 }, { 15542, 10, -4 }, { -7034, 10, -4 }, { 8295, 10, -4 }, { 6891, 10, -4 }, { 9055, 10, -4 }, { 20483, 10, -4 }, { -2095, 10, -4 }, { -5232, 10, -4 }, { 4354, 10, -4 }, { 11664, 10, -4 }, { -3923, 10, -4 }, { 5665, 10, -4 }, { 1527, 10, -4 }, { 8456, 10, -4 }, { -20999, 10, -4 }, { 4529, 10, -4 }, { -11736, 10, -4 }, { -13217, 10, -4 }, { 3119, 10, -4 }, { 7246, 10, -4 }, { 4513, 10, -4 }, { 12841, 10, -4 }, { -2832, 10, -4 }, { -17043, 10, -4 }, { -18963, 10, -4 }, { -21018, 10, -4 }, { -1922, 10, -3 }, { 2156, 10, -4 }, { 22512, 10, -4 }, { -17772, 10, -4 }, { 10329, 10, -4 }, { 7534, 10, -4 }, { 11467, 10, -4 }, { 31195, 10, -4 }, { -896, 10, -3 }, { -9273, 10, -4 }, { 7577, 10, -4 }, { 15509, 10, -4 }, { -711, 10, -3 }, { 9962, 10, -4 }, { 2188, 10, -4 }, { 18798, 10, -4 }, { 8725, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "032928CF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1201255, 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 { 45686, 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 { "10411042 1 18412824656075150544", "10653451 467 18335425681636209371", "10864689 126 18040711503322794147", "10952577 141 10375286978276862914", "11411753 29 18113329826151627941", "11411753 3 18261655053046381221", "11456790 92 18273501178221860019", "11607047 141 13613699380043452876", "117089 54 18408044000823222065", "12013929 27 18114464445052856894", "12166972 35 18187367614718854124", "12342043 65 18334289894830514133", "12841400 136 18409445900034981701", "13673619 4 18260547831719264861", "13782708 43 18259702298666256781", "14400156 188 18335700567615837834", "15347591 1 18410292528089073509", "19301679 30 18128822950119835422", "19611394 137 18410295817505845515", "2026 5 18334012748774935323", "20721686 146 11239997849841751570", "20771845 171 18115029731632439508", "21927370 108 18272655593540028224", "21987483 16 18336254684176811762", "2260408 40 16630259017169961973", "23569917 315 18192150388244688482", "23576562 1 12685678675267965835", "25242607 90 18201429277574509242", "3178227 256 18272654566742092575", "3552219 110 17632579340890527688", "4169191 19 8286206067702131359", "4461854 278 17703790327580587278", "45377200 153 15792024437078081187", "484989 97 18335137574765185372", "504579 68 13767924633334469879", "54039377 194 18410294696677377206", "57527293 21 18058168513629187077", "58083652 198 17274809269408351617", "6058803 2 17127592526090958069", "6691757 9 15769763646930846661", "9962374 69 18271236240309288703" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 66715, 10, -2 }, { 2857, 10, -2 }, { 456, 10, -2 }, { 132, 10, -2 }, { 2906, 10, -2 }, { 44, 10, -1 }, { -5, 10, -2 }, { -3922, 10, -2 }, { -889, 10, -2 }, { -461, 10, -2 }, { -145, 10, -2 }, { 186, 10, -2 }, { -7, 10, -2 }, { 243, 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 { 1431964, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3645, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 92, 109, 17, 74, 47, 78, 136, 65, 23, 22, 57, 112, 106, 139, 116, 35, 133, 81, 142, 143, 13, 115, 127, 141, 58, 41, 39, 4, 60, 87, 119, 110, 144, 140, 77, 96, 95, 72, 34, 137, 88, 53, 21, 2, 90, 102, 15, 52, 125, 99, 46, 82, 71, 98, 76, 16, 9, 121, 104, 7, 94, 113, 18, 63, 62, 122, 20, 120, 49, 68, 97, 59, 33, 43, 118, 42, 100, 105, 11, 27, 91, 45, 44, 5, 128, 80, 30, 73, 86, 131, 69, 37, 83, 93, 126, 28, 32, 14, 124, 108, 134, 132, 89, 29, 101, 8, 12, 19, 84, 61, 26, 129, 138, 123, 117, 107, 67, 66, 85, 103, 135, 38, 40, 54, 50, 25, 24, 111, 79, 130, 64, 3, 36, 70, 75, 51, 114, 48, 55, 56, 6, 10, 145, 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 { "46", "1 -0.57", "10 0.36", "12 0.57", "13 0.12", "14 -0.14", "15 0.12", "16 0.57", "17 0.18", "18 0.3", "19 -0.15", "2 -0.57", "20 0.09", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.36", "30 -0.15", "31 -0.15", "32 -0.15", "33 0.08", "34 0.28", "4 -0.73", "40 0.37", "48 0.15", "49 0.15", "5 -0.48", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.63", "60 0.15", "7 0.3", "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 { 94, 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 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 6 acceptor", "6 13 17 19 23 24 25 rings", "6 14 21 22 26 27 30 rings", "6 20 28 29 31 32 33 rings", "7 5 6 13 15 16 17 18 rings" } } }, count { heavy-atom 34, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }