PC-Compounds ::= { { id { id cid 57611439 }, 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 { s, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 2, 3, 4, 20, 52, 6, 7, 25, 26, 8, 27, 28, 9, 29, 30, 10, 31, 32, 11, 33, 34, 12, 35, 36, 13, 37, 38, 14, 39, 40, 15, 18, 21, 41, 42, 16, 43, 17, 22, 19, 20, 19, 44, 45, 23, 46, 47, 48, 24, 49, 24, 50, 51 }, order { single, double, 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, double, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, double, single, single, 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 { { -50313, 10, -4 }, { -61525, 10, -4 }, { -43511, 10, -4 }, { -56566, 10, -4 }, { 31937, 10, -4 }, { 3992, 10, -3 }, { 18529, 10, -4 }, { 533, 10, -2 }, { 10436, 10, -4 }, { 61473, 10, -4 }, { -3012, 10, -4 }, { 74696, 10, -4 }, { -12457, 10, -4 }, { 83161, 10, -4 }, { -12256, 10, -4 }, { -20972, 10, -4 }, { -30019, 10, -4 }, { -21352, 10, -4 }, { -30082, 10, -4 }, { -38735, 10, -4 }, { 96428, 10, -4 }, { -20908, 10, -4 }, { -38534, 10, -4 }, { -29638, 10, -4 }, { 37922, 10, -4 }, { 3012, 10, -3 }, { 417, 10, -2 }, { 34059, 10, -4 }, { 20306, 10, -4 }, { 12859, 10, -4 }, { 59047, 10, -4 }, { 51481, 10, -4 }, { 8752, 10, -4 }, { 16298, 10, -4 }, { 63493, 10, -4 }, { 55673, 10, -4 }, { -7825, 10, -4 }, { -1325, 10, -4 }, { 72638, 10, -4 }, { 80502, 10, -4 }, { 77474, 10, -4 }, { 85145, 10, -4 }, { -5307, 10, -4 }, { -21629, 10, -4 }, { -36907, 10, -4 }, { 94834, 10, -4 }, { 102042, 10, -4 }, { 102552, 10, -4 }, { -1404, 10, -3 }, { -45157, 10, -4 }, { -29487, 10, -4 }, { -58416, 10, -4 } }, y { { 13602, 10, -4 }, { 1948, 10, -4 }, { 10748, 10, -4 }, { 26482, 10, -4 }, { -17064, 10, -4 }, { -5645, 10, -4 }, { -19675, 10, -4 }, { -3618, 10, -4 }, { -3095, 10, -3 }, { 7544, 10, -4 }, { -33413, 10, -4 }, { 9779, 10, -4 }, { -21677, 10, -4 }, { 21021, 10, -4 }, { -11977, 10, -4 }, { -976, 10, -4 }, { 202, 10, -4 }, { -20517, 10, -4 }, { -9655, 10, -4 }, { 11203, 10, -4 }, { 23107, 10, -4 }, { 8882, 10, -4 }, { 20904, 10, -4 }, { 19745, 10, -4 }, { -26255, 10, -4 }, { -14767, 10, -4 }, { -7875, 10, -4 }, { 3613, 10, -4 }, { -22074, 10, -4 }, { -10314, 10, -4 }, { -12957, 10, -4 }, { -117, 10, -3 }, { -28581, 10, -4 }, { -40214, 10, -4 }, { 5001, 10, -4 }, { 16851, 10, -4 }, { -42167, 10, -4 }, { -36144, 10, -4 }, { 12103, 10, -4 }, { 47, 10, -3 }, { 30392, 10, -4 }, { 18821, 10, -4 }, { -12983, 10, -4 }, { -28048, 10, -4 }, { -9726, 10, -4 }, { 25691, 10, -4 }, { 31241, 10, -4 }, { 14044, 10, -4 }, { 8181, 10, -4 }, { 29505, 10, -4 }, { 27292, 10, -4 }, { -7332, 10, -4 } }, z { { 12007, 10, -4 }, { 9817, 10, -4 }, { 24516, 10, -4 }, { 9637, 10, -4 }, { 3897, 10, -4 }, { -2431, 10, -4 }, { -3037, 10, -4 }, { 4718, 10, -4 }, { 3466, 10, -4 }, { -1827, 10, -4 }, { -3481, 10, -4 }, { 5547, 10, -4 }, { -2787, 10, -4 }, { -462, 10, -4 }, { -12813, 10, -4 }, { -12314, 10, -4 }, { -1494, 10, -4 }, { 7853, 10, -4 }, { 8508, 10, -4 }, { -996, 10, -4 }, { 6677, 10, -4 }, { -22317, 10, -4 }, { -11021, 10, -4 }, { -21661, 10, -4 }, { 3637, 10, -4 }, { 14471, 10, -4 }, { -1302, 10, -3 }, { -201, 10, -3 }, { -13591, 10, -4 }, { -2751, 10, -4 }, { 4511, 10, -4 }, { 15254, 10, -4 }, { 14045, 10, -4 }, { 3164, 10, -4 }, { -12301, 10, -4 }, { -1812, 10, -4 }, { 1069, 10, -4 }, { -13979, 10, -4 }, { 1607, 10, -3 }, { 5441, 10, -4 }, { -184, 10, -4 }, { -11019, 10, -4 }, { -21134, 10, -4 }, { 15685, 10, -4 }, { 16905, 10, -4 }, { 17193, 10, -4 }, { 1976, 10, -4 }, { 6256, 10, -4 }, { -30727, 10, -4 }, { -10962, 10, -4 }, { -29471, 10, -4 }, { 10959, 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 "036F14AF00000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 377892, 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 { 35604, 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 { "10 15 17894348874244380472", "10319926 262 16734676243056577890", "10369192 42 18202570595981213638", "10730089 88 12175322679513397059", "10930396 42 17022900173037007817", "11135609 201 18410570686870145970", "11273773 42 18202275909816618621", "12760667 363 9439400241848351535", "12895837 130 18130787910415647476", "13782708 43 11025784389913432892", "13828863 39 18270964544698446727", "13885169 86 18410016559159332548", "14150022 121 18264492947769285987", "14251764 75 18411699855579436018", "14765038 42 18342179951537230660", "14950920 106 15719400576728211470", "15131766 46 18200304408591511049", "15183329 4 14189582940709454540", "15510800 12 9871458812735808636", "15519825 34 15936701457492662368", "15530120 55 14906748277276332424", "16110190 28 18113621222592267956", "16126227 98 18412829109676148370", "18393751 57 18113344115222991067", "20691028 202 18342174492797458080", "21307412 95 11239989049791325989", "21401589 2 18333728005332815370", "270888 7 18341613694400780914", "392239 28 16081667637361135977", "4756326 101 16082748372072344599", "50009960 94 16518534488798904467", "5104073 3 17387691604855759266", "5252454 2 18340194224641740074", "56638632 10 18413385428200727333", "5718773 13 8214138543425261448", "57724786 102 18198340659249447514", "58260988 647 9294698993396541949", "636775 72 18122618629975909304", "6431902 208 9583528637792648220", "7808743 9 18335695066363922858", "9980921 52 8067443931031289773" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48015, 10, -2 }, { 2123, 10, -2 }, { 356, 10, -2 }, { 165, 10, -2 }, { 6192, 10, -2 }, { 152, 10, -2 }, { 18, 10, -2 }, { -239, 10, -1 }, { -801, 10, -2 }, { 12, 10, -2 }, { 7, 10, -2 }, { -301, 10, -2 }, { -95, 10, -2 }, { 38, 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 { 971959, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2804, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 4, 114, 144, 31, 103, 187, 64, 15, 139, 62, 142, 127, 99, 190, 149, 75, 172, 35, 141, 189, 152, 123, 170, 56, 91, 86, 146, 174, 9, 47, 165, 175, 50, 46, 87, 39, 25, 167, 63, 183, 55, 23, 156, 42, 128, 138, 178, 3, 6, 109, 17, 177, 94, 26, 171, 163, 92, 38, 93, 52, 7, 77, 186, 184, 122, 150, 185, 70, 179, 33, 173, 182, 29, 166, 61, 162, 30, 8, 188, 129, 11, 161, 137, 136, 157, 168, 74, 153, 48, 12, 133, 73, 169, 164, 154, 5, 117, 124, 110, 180, 45, 76, 176, 28, 121, 65, 78, 126, 36, 148, 51, 90, 98, 49, 120, 160, 14, 107, 191, 130, 69, 43, 24, 10, 19, 101, 151, 71, 34, 84, 140, 118, 104, 143, 68, 72, 54, 155, 106, 132, 79, 40, 158, 108, 85, 22, 97, 57, 96, 59, 112, 119, 100, 102, 32, 37, 145, 41, 134, 20, 13, 181, 89, 88, 147, 105, 21, 44, 58, 80, 159, 16, 83, 53, 18, 66, 81, 115, 1, 113, 125, 27, 131, 67, 60, 116, 2, 135, 111, 95, 82 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 1.49", "11 0.14", "13 -0.14", "15 -0.15", "18 -0.15", "19 -0.15", "2 -0.68", "20 -0.01", "22 -0.15", "23 -0.15", "24 -0.15", "3 -0.65", "4 -0.65", "43 0.15", "44 0.15", "45 0.15", "49 0.15", "50 0.15", "51 0.15", "52 0.5" } }, { 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 { 1, 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 { "7", "1 2 acceptor", "1 21 hydrophobe", "1 3 acceptor", "1 4 acceptor", "4 1 2 3 4 anion", "6 13 15 16 17 18 19 rings", "6 16 17 20 22 23 24 rings" } } }, count { heavy-atom 24, 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 1 } } }