PC-Compounds ::= { { id { id cid 53364538 }, 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 }, element { 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, 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, 2, 2, 2, 3, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 31, 32, 32, 33 }, aid2 { 12, 6, 10, 12, 4, 12, 16, 5, 19, 7, 11, 34, 8, 35, 36, 9, 37, 38, 10, 39, 40, 41, 42, 13, 43, 44, 14, 15, 17, 45, 18, 46, 19, 47, 20, 48, 20, 49, 21, 50, 22, 23, 25, 51, 26, 52, 25, 26, 27, 53, 54, 28, 29, 30, 31, 32, 55, 33, 56, 57, 58, 59, 33, 60, 61 }, order { double, 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, double, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 2, top 7, bottom 11, below 34, 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 }, conformers { { x { { -29624, 10, -4 }, { -40988, 10, -4 }, { -17683, 10, -4 }, { -16289, 10, -4 }, { -3436, 10, -4 }, { -44887, 10, -4 }, { -51808, 10, -4 }, { -63215, 10, -4 }, { -58391, 10, -4 }, { -51658, 10, -4 }, { -53543, 10, -4 }, { -29878, 10, -4 }, { -45187, 10, -4 }, { -4008, 10, -3 }, { -42534, 10, -4 }, { -5283, 10, -4 }, { -32315, 10, -4 }, { -34771, 10, -4 }, { 3446, 10, -4 }, { -29663, 10, -4 }, { 176, 10, -2 }, { 23103, 10, -4 }, { 25926, 10, -4 }, { 4526, 10, -3 }, { 36933, 10, -4 }, { 39756, 10, -4 }, { 59605, 10, -4 }, { 66084, 10, -4 }, { 66966, 10, -4 }, { 79926, 10, -4 }, { 58529, 10, -4 }, { 8081, 10, -3 }, { 87289, 10, -4 }, { -35889, 10, -4 }, { -44387, 10, -4 }, { -55518, 10, -4 }, { -71445, 10, -4 }, { -6718, 10, -3 }, { -66812, 10, -4 }, { -51249, 10, -4 }, { -58906, 10, -4 }, { -47437, 10, -4 }, { -61417, 10, -4 }, { -58871, 10, -4 }, { -4205, 10, -3 }, { -46703, 10, -4 }, { -4004, 10, -4 }, { -28331, 10, -4 }, { -32761, 10, -4 }, { -23628, 10, -4 }, { 16893, 10, -4 }, { 2186, 10, -3 }, { 41062, 10, -4 }, { 46107, 10, -4 }, { 62089, 10, -4 }, { 85145, 10, -4 }, { 53375, 10, -4 }, { 51247, 10, -4 }, { 65185, 10, -4 }, { 86543, 10, -4 }, { 98067, 10, -4 } }, y { { 4877, 10, -4 }, { 11981, 10, -4 }, { 8452, 10, -4 }, { 14322, 10, -4 }, { 14073, 10, -4 }, { 5938, 10, -4 }, { 16321, 10, -4 }, { 23537, 10, -4 }, { 29495, 10, -4 }, { 19002, 10, -4 }, { -6549, 10, -4 }, { 7965, 10, -4 }, { -18437, 10, -4 }, { -26831, 10, -4 }, { -21078, 10, -4 }, { 508, 10, -3 }, { -37866, 10, -4 }, { -32116, 10, -4 }, { 8503, 10, -4 }, { -40508, 10, -4 }, { 6683, 10, -4 }, { -3862, 10, -4 }, { 1545, 10, -3 }, { 3127, 10, -4 }, { -5639, 10, -4 }, { 1367, 10, -3 }, { 1291, 10, -4 }, { -6658, 10, -4 }, { 7613, 10, -4 }, { -8284, 10, -4 }, { -13577, 10, -4 }, { 5987, 10, -4 }, { -1961, 10, -4 }, { 2666, 10, -4 }, { 23812, 10, -4 }, { 11658, 10, -4 }, { 16546, 10, -4 }, { 31479, 10, -4 }, { 33994, 10, -4 }, { 3755, 10, -3 }, { 11619, 10, -4 }, { 23841, 10, -4 }, { -5, 10, -1 }, { -9018, 10, -4 }, { -2487, 10, -3 }, { -14819, 10, -4 }, { 681, 10, -4 }, { -44399, 10, -4 }, { -34209, 10, -4 }, { -49108, 10, -4 }, { -10939, 10, -4 }, { 23758, 10, -4 }, { -13926, 10, -4 }, { 20597, 10, -4 }, { 13846, 10, -4 }, { -14437, 10, -4 }, { -6316, 10, -4 }, { -20602, 10, -4 }, { -19369, 10, -4 }, { 10908, 10, -4 }, { -3226, 10, -4 } }, z { { -23374, 10, -4 }, { -4059, 10, -4 }, { -4735, 10, -4 }, { 7391, 10, -4 }, { 10686, 10, -4 }, { 8942, 10, -4 }, { 17872, 10, -4 }, { 10721, 10, -4 }, { -2466, 10, -4 }, { -11237, 10, -4 }, { 6775, 10, -4 }, { -11525, 10, -4 }, { 2958, 10, -4 }, { 12857, 10, -4 }, { -10479, 10, -4 }, { -9672, 10, -4 }, { 932, 10, -3 }, { -14016, 10, -4 }, { 332, 10, -4 }, { -4117, 10, -4 }, { -3, 10, -4 }, { -7289, 10, -4 }, { 6954, 10, -4 }, { -664, 10, -4 }, { -7619, 10, -4 }, { 6624, 10, -4 }, { -1019, 10, -4 }, { 8436, 10, -4 }, { -11039, 10, -4 }, { 7871, 10, -4 }, { 19326, 10, -4 }, { -11603, 10, -4 }, { -2149, 10, -4 }, { 14238, 10, -4 }, { 20936, 10, -4 }, { 27071, 10, -4 }, { 8828, 10, -4 }, { 17146, 10, -4 }, { -7838, 10, -4 }, { -341, 10, -4 }, { -14825, 10, -4 }, { -20126, 10, -4 }, { -686, 10, -4 }, { 16058, 10, -4 }, { 23363, 10, -4 }, { -18316, 10, -4 }, { -19472, 10, -4 }, { 17028, 10, -4 }, { -24482, 10, -4 }, { -6872, 10, -4 }, { -12725, 10, -4 }, { 12671, 10, -4 }, { -13325, 10, -4 }, { 12098, 10, -4 }, { -18499, 10, -4 }, { 15152, 10, -4 }, { 25696, 10, -4 }, { 15145, 10, -4 }, { 25825, 10, -4 }, { -19404, 10, -4 }, { -259, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "032E473A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 984789, 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 { 3045, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10050765 1 18268709600985070728", "10299344 5 18186523198557608008", "11103572 155 18334297535725163018", "11135926 11 18335976476810635934", "11315181 36 16702297949570265713", "11524674 6 17989485229934023055", "11607047 191 18267597806499759273", "117089 54 17245561336291388371", "12082328 90 16298105363222968528", "12522641 33 18042670721537716157", "12643181 29 18341891879300433688", "13782708 43 18339921636447814666", "14040222 383 18411981369158085867", "14118638 360 8142091952803928120", "14856354 85 18410294726625889661", "15021287 119 17385448730021207533", "15183329 4 17168136863057643674", "15230672 131 18335698283194350402", "15348495 7 18130219458303535392", "15352257 5 18408323298441560746", "15361156 5 17967541206762724584", "15444296 121 18343589538250119441", "1577012 14 18186239537864341918", "15799311 1 18260836998877108754", "17093844 174 17846775208917260273", "17324776 126 17553189313396586431", "20771845 165 17826507770124200341", "220451 1 18187081741953587936", "23516275 137 17971771981699455882", "23522609 53 18117303474017328220", "249057 3 18409167710355162373", "335507 130 17458349645968402148", "3383291 50 17632569479519158391", "397830 11 17845080943688656224", "4073 2 18342174492680861032", "4403749 210 17988070201671753990", "44802255 64 17386273321762947071", "4625314 4 18411705379466392140", "484985 159 18338790234841457807", "4918590 53 14404894813281070670", "5104073 3 18272080652074742680", "58083652 198 14692563322096216914", "58260988 114 17024045911840922859", "58902169 19 17821733840843980196", "6009941 240 18201722834067039097", "6691757 9 18342745105256767835", "68570916 9 18188776166818994220" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 65333, 10, -2 }, { 234, 10, -1 }, { 353, 10, -2 }, { 156, 10, -2 }, { 4247, 10, -2 }, { 359, 10, -2 }, { 3, 10, -2 }, { -208, 10, -2 }, { -186, 10, -2 }, { -92, 10, -1 }, { -24, 10, -2 }, { -64, 10, -2 }, { 12, 10, -2 }, { -124, 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 { 14325, 10, -1 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3531, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 122, 92, 23, 166, 147, 144, 100, 25, 94, 41, 109, 68, 137, 112, 9, 79, 84, 110, 20, 44, 177, 168, 128, 113, 179, 30, 141, 52, 4, 81, 160, 22, 51, 183, 45, 31, 7, 67, 50, 120, 73, 37, 40, 2, 58, 107, 151, 167, 47, 176, 132, 123, 124, 89, 155, 32, 53, 130, 157, 38, 97, 135, 43, 87, 63, 35, 129, 182, 26, 95, 162, 82, 11, 159, 76, 180, 156, 126, 5, 36, 83, 15, 103, 108, 13, 62, 80, 142, 105, 99, 131, 111, 65, 75, 119, 33, 66, 85, 48, 140, 161, 127, 8, 56, 93, 148, 19, 102, 172, 118, 91, 77, 114, 173, 163, 28, 17, 165, 146, 78, 149, 171, 57, 98, 181, 29, 143, 54, 86, 12, 115, 14, 101, 116, 55, 46, 104, 154, 61, 6, 71, 39, 145, 3, 133, 136, 139, 64, 125, 106, 134, 16, 158, 96, 153, 121, 10, 169, 60, 72, 27, 164, 21, 170, 24, 34, 150, 152, 70, 18, 42, 174, 90, 138, 49, 175, 178, 88, 117, 69, 74, 59 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.57", "10 0.3", "11 0.14", "12 0.64", "13 -0.14", "14 -0.15", "15 -0.15", "16 -0.3", "17 -0.15", "18 -0.15", "19 0.17", "2 -0.66", "20 -0.15", "21 0.05", "22 -0.15", "23 -0.15", "25 -0.15", "26 -0.15", "28 -0.14", "29 -0.15", "3 0.56", "30 -0.15", "31 0.14", "32 -0.15", "33 -0.15", "4 -0.42", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.23", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "6 0.3", "60 0.15", "61 0.15" } }, { 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 { 72, 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 { "6", "1 1 acceptor", "5 3 4 5 16 19 rings", "6 13 14 15 17 18 20 rings", "6 2 6 7 8 9 10 rings", "6 21 22 23 24 25 26 rings", "6 27 28 29 30 32 33 rings" } } }, count { heavy-atom 33, 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 1 } } }