PC-Compounds ::= { { id { id cid 5280633 }, 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 }, element { o, o, o, o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24 }, aid2 { 11, 17, 10, 33, 14, 34, 15, 35, 16, 36, 16, 17, 23, 42, 25, 43, 12, 13, 16, 12, 14, 26, 27, 28, 15, 29, 30, 15, 31, 32, 18, 19, 37, 20, 38, 21, 22, 23, 39, 24, 40, 25, 25, 41 }, order { single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single } }, stereo { tetrahedral { center 10, above 2, top 12, bottom 13, below 16, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 1, top 14, bottom 12, below 26, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 3, top 15, bottom 11, below 31, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 4, top 14, bottom 13, below 32, parity counterclockwise, type tetrahedral }, planar { left 18, ltop 17, lbottom 37, right 19, rtop 38, rbottom 20, parity opposite, 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 }, conformers { { x { { 14918, 10, -4 }, { 14809, 10, -4 }, { 36693, 10, -4 }, { 47955, 10, -4 }, { 42693, 10, -4 }, { 2192, 10, -3 }, { 4953, 10, -4 }, { -67084, 10, -4 }, { -66188, 10, -4 }, { 28022, 10, -4 }, { 27957, 10, -4 }, { 28778, 10, -4 }, { 38119, 10, -4 }, { 38372, 10, -4 }, { 37216, 10, -4 }, { 30201, 10, -4 }, { 4596, 10, -4 }, { -7302, 10, -4 }, { -18838, 10, -4 }, { -31301, 10, -4 }, { -43384, 10, -4 }, { -30693, 10, -4 }, { -55183, 10, -4 }, { -42492, 10, -4 }, { -54737, 10, -4 }, { 29674, 10, -4 }, { 20963, 10, -4 }, { 38316, 10, -4 }, { 48385, 10, -4 }, { 36545, 10, -4 }, { 48449, 10, -4 }, { 27925, 10, -4 }, { 8631, 10, -4 }, { 27629, 10, -4 }, { 56319, 10, -4 }, { 4432, 10, -3 }, { -6141, 10, -4 }, { -19453, 10, -4 }, { -43829, 10, -4 }, { -2138, 10, -3 }, { -42002, 10, -4 }, { -74169, 10, -4 }, { -63947, 10, -4 } }, y { { 15538, 10, -4 }, { -11933, 10, -4 }, { 29043, 10, -4 }, { 8489, 10, -4 }, { -26903, 10, -4 }, { -34598, 10, -4 }, { 15119, 10, -4 }, { 2248, 10, -4 }, { -8847, 10, -4 }, { -11719, 10, -4 }, { 12913, 10, -4 }, { -1618, 10, -4 }, { -8534, 10, -4 }, { 1574, 10, -3 }, { 598, 10, -3 }, { -25616, 10, -4 }, { 13706, 10, -4 }, { 9669, 10, -4 }, { 7134, 10, -4 }, { 295, 10, -3 }, { 4597, 10, -4 }, { -2552, 10, -4 }, { 632, 10, -4 }, { -6514, 10, -4 }, { -4923, 10, -4 }, { 19823, 10, -4 }, { -3883, 10, -4 }, { -279, 10, -3 }, { -10523, 10, -4 }, { -15148, 10, -4 }, { 15232, 10, -4 }, { 7642, 10, -4 }, { -13718, 10, -4 }, { 29807, 10, -4 }, { 712, 10, -3 }, { -35931, 10, -4 }, { 9091, 10, -4 }, { 8133, 10, -4 }, { 8933, 10, -4 }, { -4182, 10, -4 }, { -10876, 10, -4 }, { -102, 10, -3 }, { -1245, 10, -3 } }, z { { -2279, 10, -4 }, { 4542, 10, -4 }, { 827, 10, -3 }, { 24177, 10, -4 }, { -11084, 10, -4 }, { -5711, 10, -4 }, { -23119, 10, -4 }, { -9561, 10, -4 }, { 15902, 10, -4 }, { -739, 10, -4 }, { -7479, 10, -4 }, { -12283, 10, -4 }, { 10308, 10, -4 }, { 3383, 10, -4 }, { 15111, 10, -4 }, { -5983, 10, -4 }, { -10999, 10, -4 }, { -3166, 10, -4 }, { -951, 10, -3 }, { -2855, 10, -4 }, { -9431, 10, -4 }, { 9844, 10, -4 }, { -3134, 10, -4 }, { 16142, 10, -4 }, { 9653, 10, -4 }, { -15832, 10, -4 }, { -1962, 10, -3 }, { -17599, 10, -4 }, { 6952, 10, -4 }, { 18935, 10, -4 }, { -912, 10, -4 }, { 20677, 10, -4 }, { -2754, 10, -4 }, { 11713, 10, -4 }, { 1941, 10, -3 }, { -14558, 10, -4 }, { 7593, 10, -4 }, { -20324, 10, -4 }, { -19392, 10, -4 }, { 15174, 10, -4 }, { 26085, 10, -4 }, { -3747, 10, -4 }, { 24653, 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 "0050937900000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 66983, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 71129, 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 { "10076449 9 18200038323142381958", "10670039 82 13973698238224436504", "10981352 41 17389697334147782203", "114674 6 18334578988731054786", "11595378 159 17274832320196876065", "11796584 16 17676206879658542425", "12107183 9 17697610892043650161", "12596602 18 17203323446891011395", "12778500 126 17489318425197276538", "12892183 10 18272932687386475981", "13402501 40 18114471079991539850", "13533116 47 18273218577889799099", "13583140 156 17845643876356712653", "13955234 65 18343582949869786330", "14211702 104 17678187190674886659", "14251740 57 18409177601348158567", "14251751 18 16009017380770227977", "14251764 30 17557439690921536390", "14252887 29 18408041805704563236", "14341114 328 17203598311448635122", "14863182 85 18408891745873714182", "15142526 21 17057219340985688152", "15183329 4 17022902333732384693", "15342816 4 16877944914795419140", "15419008 42 17896863376002122127", "15635459 17 18187930538474982235", "17844677 252 18201441320720420009", "17859628 70 18340773645984541798", "1813 80 16443069413283497693", "19438510 23 15768061706004918458", "1979834 28 18409169930282924986", "20397935 70 18409173220776655731", "20403669 9 17603868905733872755", "20511986 3 17774703330334811199", "20645477 70 18260269646207279549", "21033650 10 15864919699049987325", "21197605 99 18118971535982600355", "21521721 280 18341623655047229372", "21623969 137 18335137617946642059", "2215653 11 18113337488689248967", "22224240 67 18271794783604944168", "23557571 272 17749098946575948508", "23559900 14 17968107408143286111", "239999 70 17967536787483749228", "3004659 81 15791447119419797328", "341906 21 14908183027974493899", "3421961 26 18338801113349507350", "427121 178 17917141797664627632", "4340502 62 18131344250129576282", "465052 167 17822002117296525456", "5104073 3 18335983069611867697", "58260988 521 18336533938529043706", "6823239 73 17968673656584280054", "8988823 20 18271800242107658533", "960060 61 14634875249093538557", "9841814 1 17168152247166462540" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46166, 10, -2 }, { 1423, 10, -2 }, { 249, 10, -2 }, { 173, 10, -2 }, { 2151, 10, -2 }, { 135, 10, -2 }, { 4, 10, -1 }, { 236, 10, -2 }, { 437, 10, -2 }, { -444, 10, -2 }, { -64, 10, -2 }, { -64, 10, -2 }, { -21, 10, -2 }, { 231, 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 { 983035, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2537, 10, -1 } } } } }, 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 { 2, 5, 110, 41, 112, 14, 89, 38, 39, 7, 98, 65, 109, 29, 113, 126, 55, 120, 15, 24, 67, 132, 107, 43, 119, 82, 73, 125, 93, 56, 81, 6, 115, 92, 35, 94, 99, 106, 117, 50, 116, 100, 85, 97, 64, 3, 23, 101, 118, 80, 91, 102, 59, 57, 72, 46, 84, 77, 90, 124, 60, 18, 123, 4, 111, 21, 75, 63, 131, 70, 105, 122, 108, 62, 71, 54, 128, 95, 69, 78, 36, 26, 86, 66, 79, 16, 114, 40, 53, 27, 83, 58, 1, 130, 96, 44, 121, 22, 32, 37, 42, 33, 88, 51, 68, 34, 127, 103, 49, 12, 61, 45, 52, 28, 104, 87, 31, 129, 47, 76, 20, 17, 74, 10, 30, 13, 19, 48, 25, 8, 9, 11 } } } } }, 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 -0.43", "10 0.34", "11 0.28", "14 0.28", "15 0.28", "16 0.66", "17 0.71", "18 -0.14", "19 -0.18", "2 -0.68", "20 0.03", "21 -0.15", "22 -0.15", "23 0.08", "24 -0.15", "25 0.08", "3 -0.68", "33 0.4", "34 0.4", "35 0.4", "36 0.5", "37 0.15", "38 0.15", "39 0.15", "4 -0.68", "40 0.15", "41 0.15", "42 0.45", "43 0.45", "5 -0.65", "6 -0.57", "7 -0.57", "8 -0.53", "9 -0.53" } }, { 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 { "14", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "1 9 donor", "3 5 6 16 anion", "6 10 11 12 13 14 15 rings", "6 20 21 22 23 24 25 rings" } } }, count { heavy-atom 25, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 10 } } }