PC-Compounds ::= { { id { id cid 70363492 }, 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 }, element { s, o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 13, 13, 14, 14, 16, 16, 16, 17, 17, 17 }, aid2 { 8, 11, 12, 13, 28, 14, 17, 15, 29, 15, 8, 10, 12, 9, 18, 12, 13, 19, 11, 15, 20, 14, 21, 16, 22, 23, 24, 25, 26, 27, 30, 31, 32 }, order { single, single, 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, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 1, top 7, bottom 9, below 18, parity any, type tetrahedral }, tetrahedral { center 9, above 8, top 13, bottom 12, below 19, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 7, top 11, bottom 15, below 20, parity any, type tetrahedral }, tetrahedral { center 11, above 1, top 10, bottom 14, below 21, parity any, type tetrahedral }, tetrahedral { center 13, above 3, top 9, bottom 16, below 22, parity clockwise, 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 }, conformers { { x { { -5332, 10, -4 }, { 10741, 10, -4 }, { 37816, 10, -4 }, { -26557, 10, -4 }, { -26, 10, -1 }, { -9052, 10, -4 }, { 2596, 10, -4 }, { 8198, 10, -4 }, { 18255, 10, -4 }, { -11725, 10, -4 }, { -17769, 10, -4 }, { 10699, 10, -4 }, { 32999, 10, -4 }, { -20945, 10, -4 }, { -15151, 10, -4 }, { 41018, 10, -4 }, { -29791, 10, -4 }, { 12366, 10, -4 }, { 16817, 10, -4 }, { -14518, 10, -4 }, { -26836, 10, -4 }, { 34711, 10, -4 }, { -28224, 10, -4 }, { -11977, 10, -4 }, { 40015, 10, -4 }, { 37733, 10, -4 }, { 51685, 10, -4 }, { 47255, 10, -4 }, { -28407, 10, -4 }, { -34091, 10, -4 }, { -3717, 10, -3 }, { -20785, 10, -4 } }, y { { 5661, 10, -4 }, { 206, 10, -3 }, { 1675, 10, -4 }, { 23787, 10, -4 }, { -27889, 10, -4 }, { -29247, 10, -4 }, { -8232, 10, -4 }, { -375, 10, -3 }, { 4584, 10, -4 }, { -9337, 10, -4 }, { 1596, 10, -4 }, { -49, 10, -3 }, { 1258, 10, -4 }, { 14297, 10, -4 }, { -23096, 10, -4 }, { 11171, 10, -4 }, { 35953, 10, -4 }, { -11939, 10, -4 }, { 15408, 10, -4 }, { -8259, 10, -4 }, { -1865, 10, -4 }, { -892, 10, -3 }, { 11998, 10, -4 }, { 18456, 10, -4 }, { 21344, 10, -4 }, { 11192, 10, -4 }, { 8706, 10, -4 }, { -658, 10, -4 }, { -36913, 10, -4 }, { 42828, 10, -4 }, { 3417, 10, -3 }, { 40519, 10, -4 } }, z { { 17215, 10, -4 }, { -2317, 10, -3 }, { 14783, 10, -4 }, { 5159, 10, -4 }, { -6541, 10, -4 }, { 864, 10, -3 }, { -3557, 10, -4 }, { 9203, 10, -4 }, { 1087, 10, -4 }, { -4775, 10, -4 }, { 4122, 10, -4 }, { -11341, 10, -4 }, { 1362, 10, -4 }, { -3721, 10, -4 }, { 2, 10, -3 }, { -7005, 10, -4 }, { -148, 10, -3 }, { 15136, 10, -4 }, { 2463, 10, -4 }, { -15317, 10, -4 }, { 9217, 10, -4 }, { -2334, 10, -4 }, { -11598, 10, -4 }, { -8476, 10, -4 }, { -3056, 10, -4 }, { -1744, 10, -3 }, { -6705, 10, -4 }, { 1459, 10, -3 }, { -3541, 10, -4 }, { 5851, 10, -4 }, { -9361, 10, -4 }, { -5697, 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 "0431A96400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 412827, 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 { 49701, 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 { "1 1 17904769873384828231", "11725454 13 17056638614162583000", "11833330 49 18265606757664553601", "12138202 97 18131637759451643748", "12173636 292 18410566310287642396", "12186901 62 17987253268869345476", "12423570 1 15260810863477423771", "12491281 212 18260268546986048656", "12500047 106 18340769248069418474", "12788726 201 18262518229037985371", "13380537 58 18338246985005489991", "13583140 156 17845637245111817946", "14178000 22 18267010670424755665", "14614273 12 18201453492362337799", "14817 1 11873208778168483579", "15852999 172 17987801791558049564", "15906896 17 18187097151911267483", "16945 1 18339919415290281218", "18186145 218 17914346675228553473", "18534176 82 18202566193591930757", "19765921 60 17842830041222740969", "20511035 2 17827100427627727659", "20600515 1 17767143251127334631", "20711985 344 18339352084697220891", "21061003 4 16557922280138201890", "21524375 3 18197772211463210493", "22112679 90 17905073652021134007", "23402539 116 18341600556095666799", "23419403 2 13179028502651208654", "23493267 7 18272376356341070200", "23557571 272 18129678506956124700", "23559900 14 17988081089862079826", "23598291 2 18113049446502002434", "25 1 17702105759570146769", "2748010 2 18051718571602605067", "305870 269 18120373146987769881", "6049 1 17632019775086297160", "68419 9 17752233778859572654", "6992083 37 17967245382352629478", "7364860 26 17474106501813018929", "81228 2 18126027046437069515", "84936 182 17624691258913958609" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 31937, 10, -2 }, { 542, 10, -2 }, { 312, 10, -2 }, { 144, 10, -2 }, { 457, 10, -2 }, { 13, 10, -2 }, { 9, 10, -2 }, { -358, 10, -2 }, { -1, 10, -2 }, { -474, 10, -2 }, { 13, 10, -2 }, { 61, 10, -2 }, { -6, 10, -2 }, { -31, 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 { 645037, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1895, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 105, 100, 169, 139, 69, 161, 57, 171, 86, 180, 61, 111, 158, 152, 172, 191, 150, 52, 9, 190, 177, 160, 192, 49, 91, 92, 102, 189, 134, 130, 72, 187, 35, 146, 37, 143, 2, 151, 133, 184, 186, 30, 28, 19, 114, 127, 7, 131, 174, 183, 108, 65, 110, 66, 136, 135, 96, 70, 26, 193, 80, 76, 167, 188, 168, 82, 33, 178, 75, 121, 123, 84, 24, 173, 21, 88, 109, 182, 119, 48, 166, 156, 58, 79, 122, 181, 43, 144, 141, 116, 118, 29, 95, 62, 10, 179, 81, 185, 128, 142, 120, 39, 20, 138, 147, 149, 18, 104, 78, 8, 126, 97, 27, 163, 175, 98, 162, 17, 73, 154, 31, 11, 164, 87, 14, 13, 159, 47, 22, 46, 101, 148, 53, 176, 51, 40, 67, 112, 68, 170, 125, 12, 64, 63, 77, 55, 44, 153, 155, 42, 90, 103, 94, 45, 16, 60, 157, 93, 89, 54, 23, 107, 56, 99, 106, 124, 34, 137, 129, 71, 38, 113, 117, 36, 59, 74, 85, 145, 132, 5, 25, 140, 115, 83, 6, 32, 41, 15, 50, 4, 3, 165 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.45", "10 0.36", "11 0.23", "12 0.58", "13 0.28", "14 0.28", "15 0.66", "17 0.28", "2 -0.57", "28 0.4", "29 0.5", "3 -0.68", "4 -0.56", "5 -0.65", "6 -0.57", "7 -0.59", "8 0.44", "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 { 48, 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 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "3 5 6 15 anion", "4 7 8 9 12 rings", "7 1 7 8 9 10 11 12 rings" } } }, count { heavy-atom 17, atom-chiral 5, atom-chiral-def 2, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }