PC-Compounds ::= { { id { id cid 60572629 }, 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 { s, o, o, o, n, 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, 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, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 23, 23, 24, 24, 25, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31, 32, 34, 34, 34 }, aid2 { 21, 25, 11, 14, 22, 32, 21, 22, 45, 10, 21, 15, 32, 48, 33, 10, 16, 17, 25, 13, 35, 36, 18, 22, 23, 26, 28, 18, 24, 19, 20, 19, 37, 20, 38, 39, 40, 41, 27, 42, 27, 43, 44, 29, 33, 46, 30, 47, 31, 49, 31, 50, 51, 34, 52, 53, 54 }, order { single, single, single, single, double, double, single, single, single, single, double, single, single, single, triple, single, double, single, double, single, single, single, double, single, single, single, double, single, double, double, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, 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, 53, 54 }, conformers { { x { { 13323, 10, -4 }, { -49166, 10, -4 }, { 6445, 10, -4 }, { 100455, 10, -4 }, { 908, 10, -4 }, { 25292, 10, -4 }, { 89406, 10, -4 }, { -62189, 10, -4 }, { 48852, 10, -4 }, { 34952, 10, -4 }, { -62625, 10, -4 }, { -15996, 10, -4 }, { -71821, 10, -4 }, { -39385, 10, -4 }, { 75886, 10, -4 }, { 52645, 10, -4 }, { 58577, 10, -4 }, { -25945, 10, -4 }, { 66161, 10, -4 }, { 72095, 10, -4 }, { 13517, 10, -4 }, { -1982, 10, -4 }, { -19489, 10, -4 }, { -42879, 10, -4 }, { 30387, 10, -4 }, { -73996, 10, -4 }, { -3293, 10, -3 }, { -78294, 10, -4 }, { -82643, 10, -4 }, { -86941, 10, -4 }, { -89116, 10, -4 }, { 100499, 10, -4 }, { -67476, 10, -4 }, { 113477, 10, -4 }, { -64849, 10, -4 }, { -64525, 10, -4 }, { 45252, 10, -4 }, { 56002, 10, -4 }, { -23671, 10, -4 }, { 68974, 10, -4 }, { 79039, 10, -4 }, { -11902, 10, -4 }, { -53092, 10, -4 }, { 35822, 10, -4 }, { -6607, 10, -4 }, { -3564, 10, -3 }, { -76703, 10, -4 }, { 91352, 10, -4 }, { -8445, 10, -3 }, { -91976, 10, -4 }, { -95848, 10, -4 }, { 114148, 10, -4 }, { 113976, 10, -4 }, { 121907, 10, -4 } }, y { { 2153, 10, -3 }, { -4301, 10, -4 }, { -24373, 10, -4 }, { 13505, 10, -4 }, { -1893, 10, -4 }, { -939, 10, -4 }, { -285, 10, -3 }, { 15289, 10, -4 }, { 5904, 10, -4 }, { 8924, 10, -4 }, { -8645, 10, -4 }, { -19215, 10, -4 }, { 2465, 10, -4 }, { -13454, 10, -4 }, { 62, 10, -4 }, { -4804, 10, -4 }, { 13692, 10, -4 }, { -9901, 10, -4 }, { -7725, 10, -4 }, { 10771, 10, -4 }, { 4553, 10, -4 }, { -15509, 10, -4 }, { -32086, 10, -4 }, { -26323, 10, -4 }, { 21728, 10, -4 }, { 1343, 10, -3 }, { -35639, 10, -4 }, { 1692, 10, -4 }, { 23622, 10, -4 }, { 11884, 10, -4 }, { 22849, 10, -4 }, { 3788, 10, -4 }, { 14456, 10, -4 }, { -2488, 10, -4 }, { -11607, 10, -4 }, { -17254, 10, -4 }, { -10987, 10, -4 }, { 22004, 10, -4 }, { 101, 10, -4 }, { -16091, 10, -4 }, { 17215, 10, -4 }, { -39485, 10, -4 }, { -29784, 10, -4 }, { 3105, 10, -3 }, { 4584, 10, -4 }, { -45657, 10, -4 }, { -6759, 10, -4 }, { -10805, 10, -4 }, { 3224, 10, -3 }, { 11287, 10, -4 }, { 30785, 10, -4 }, { -2319, 10, -4 }, { -12825, 10, -4 }, { 3104, 10, -4 } }, z { { 5031, 10, -4 }, { -2384, 10, -4 }, { -937, 10, -4 }, { 6569, 10, -4 }, { 2887, 10, -4 }, { 551, 10, -4 }, { -6326, 10, -4 }, { 26387, 10, -4 }, { -847, 10, -4 }, { 1007, 10, -4 }, { -1004, 10, -4 }, { 2374, 10, -4 }, { -4952, 10, -4 }, { 529, 10, -4 }, { -4488, 10, -4 }, { -8941, 10, -4 }, { 5426, 10, -4 }, { -595, 10, -4 }, { -10761, 10, -4 }, { 3605, 10, -4 }, { 2542, 10, -4 }, { 1204, 10, -4 }, { 6466, 10, -4 }, { 4622, 10, -4 }, { 333, 10, -3 }, { 3389, 10, -4 }, { 7589, 10, -4 }, { -17285, 10, -4 }, { -601, 10, -4 }, { -21275, 10, -4 }, { -12933, 10, -4 }, { -918, 10, -4 }, { 1609, 10, -3 }, { -5349, 10, -4 }, { 9333, 10, -4 }, { -7555, 10, -4 }, { -13978, 10, -4 }, { 11943, 10, -4 }, { -4173, 10, -4 }, { -17108, 10, -4 }, { 8812, 10, -4 }, { 8881, 10, -4 }, { 5757, 10, -4 }, { 4006, 10, -4 }, { 5056, 10, -4 }, { 10796, 10, -4 }, { -23932, 10, -4 }, { -12372, 10, -4 }, { 5782, 10, -4 }, { -3088, 10, -3 }, { -16042, 10, -4 }, { -16264, 10, -4 }, { -1814, 10, -4 }, { -1196, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "039C43D500000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1007877, 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 { 50748, 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 { "10162869 55 14476960104348604224", "10670039 82 17989205924585638457", "10674148 151 18113615725075956664", "11135609 99 11023811899716881737", "11211813 128 8718830898950353720", "11211813 89 18410575102560496444", "11297010 23 18343295955676010839", "11410812 94 15338846322511303385", "12013929 2 18343304769971858894", "12089408 11 17458344178517433638", "12643181 29 18409450314496516378", "12758862 11 18271804661491798320", "12838862 33 17989200465708675918", "14040221 8 18259991475195206324", "14150022 121 12396568608278175655", "14400156 413 17774716593405948936", "15065858 18 18201998863842889086", "15183329 4 18411699880890044299", "15289351 153 18202560674727748128", "15347591 1 18120095245597942216", "15461852 350 15698001829477695649", "15890870 6 18335417942674282397", "16087824 20 18408603626134859477", "16992779 147 14419003801769874654", "18335252 98 8214149560327683264", "21585482 111 18116427043671492685", "21792934 111 18202275932505115800", "21792965 68 18410296883306353893", "2747138 104 9223230745669476823", "335352 9 18410853278295403158", "3552219 110 14056720128256086086", "4144715 1 17972321990651967787", "4760202 170 17632007655137650392", "57303763 176 17915745275420133272", "59682541 35 8718825384148763206", "6009941 240 18335987553309707186", "6126387 218 18343584066846269338", "6371380 46 18411414046742970265" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 66602, 10, -2 }, { 3806, 10, -2 }, { 304, 10, -2 }, { 13, 10, -1 }, { 4581, 10, -2 }, { 198, 10, -2 }, { -8, 10, -2 }, { -1989, 10, -2 }, { 968, 10, -2 }, { -567, 10, -2 }, { -75, 10, -2 }, { -319, 10, -2 }, { -57, 10, -2 }, { 176, 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 { 1441446, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3644, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 3, 41, 42, 142, 82, 4, 165, 140, 78, 138, 32, 61, 161, 105, 71, 43, 178, 7, 124, 66, 135, 47, 44, 81, 132, 114, 50, 97, 163, 147, 70, 96, 127, 104, 176, 169, 134, 28, 159, 84, 99, 46, 148, 17, 91, 60, 19, 186, 40, 174, 119, 177, 64, 164, 130, 109, 87, 166, 39, 102, 98, 52, 183, 120, 23, 68, 27, 20, 89, 149, 154, 48, 157, 160, 187, 184, 26, 141, 107, 30, 167, 45, 94, 76, 139, 145, 51, 182, 95, 49, 171, 92, 146, 131, 128, 150, 29, 162, 170, 35, 58, 93, 9, 117, 123, 34, 172, 153, 113, 5, 77, 88, 18, 90, 180, 118, 54, 126, 62, 101, 158, 175, 65, 22, 156, 115, 15, 25, 137, 53, 79, 75, 173, 16, 38, 116, 67, 33, 6, 111, 55, 121, 37, 74, 73, 179, 133, 144, 21, 181, 185, 8, 10, 100, 168, 122, 86, 106, 108, 125, 152, 36, 143, 69, 155, 56, 59, 112, 2, 11, 103, 31, 13, 63, 57, 12, 110, 151, 129, 1, 24, 72, 80, 136, 83, 14, 85 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "49", "1 -0.08", "10 0.17", "11 0.42", "12 0.09", "13 -0.14", "14 0.08", "15 0.12", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.44", "22 0.54", "23 -0.15", "24 -0.15", "25 -0.11", "26 0.07", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 0.57", "33 0.48", "34 0.06", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.37", "46 0.15", "47 0.15", "48 0.37", "49 0.15", "5 -0.49", "50 0.15", "51 0.15", "6 -0.57", "7 -0.55", "8 -0.56", "9 0.05" } }, { 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 { 9, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 7 donor", "1 8 acceptor", "5 1 6 10 21 25 rings", "6 12 14 18 23 24 27 rings", "6 13 26 28 29 30 31 rings", "6 9 15 16 17 19 20 rings" } } }, count { heavy-atom 34, 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 9 } } }