PC-Compounds ::= { { id { id cid 44357181 }, 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 }, element { p, p, o, o, o, o, o, o, o, o, o, o, o, o, n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 8, 9, 11, 12, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32, 33, 35 }, aid2 { 7, 10, 11, 13, 9, 10, 12, 14, 23, 24, 21, 50, 22, 51, 26, 53, 29, 27, 54, 30, 56, 57, 24, 31, 32, 25, 28, 47, 32, 33, 31, 35, 34, 35, 34, 58, 59, 22, 23, 36, 24, 37, 29, 38, 39, 26, 30, 40, 27, 41, 28, 42, 43, 44, 45, 46, 48, 49, 33, 52, 34, 55 }, order { single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, 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, double, single, single, single } }, stereo { tetrahedral { center 21, above 4, top 23, bottom 22, below 36, parity counterclockwise, type tetrahedral }, tetrahedral { center 22, above 5, top 21, bottom 24, below 37, parity any, type tetrahedral }, tetrahedral { center 23, above 3, top 21, bottom 29, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 24, above 3, top 15, bottom 22, below 39, parity clockwise, type tetrahedral }, tetrahedral { center 25, above 16, top 26, bottom 30, below 40, parity clockwise, type tetrahedral }, tetrahedral { center 26, above 6, top 25, bottom 27, below 41, parity clockwise, type tetrahedral }, tetrahedral { center 27, above 8, top 26, bottom 28, below 42, 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 }, conformers { { x { { 21429, 10, -4 }, { 41616, 10, -4 }, { -9895, 10, -4 }, { -15934, 10, -4 }, { -4292, 10, -4 }, { 34268, 10, -4 }, { 11491, 10, -4 }, { 13715, 10, -4 }, { 37495, 10, -4 }, { 28511, 10, -4 }, { 11491, 10, -4 }, { 41915, 10, -4 }, { 30959, 10, -4 }, { 54243, 10, -4 }, { -32243, 10, -4 }, { 46541, 10, -4 }, { -54115, 10, -4 }, { -32569, 10, -4 }, { -55391, 10, -4 }, { -74469, 10, -4 }, { -6361, 10, -4 }, { -13376, 10, -4 }, { -424, 10, -4 }, { -17371, 10, -4 }, { 38033, 10, -4 }, { 28215, 10, -4 }, { 25377, 10, -4 }, { 37499, 10, -4 }, { 2244, 10, -4 }, { 46287, 10, -4 }, { -38374, 10, -4 }, { -42109, 10, -4 }, { -5193, 10, -3 }, { -60563, 10, -4 }, { -41915, 10, -4 }, { 1367, 10, -4 }, { -21871, 10, -4 }, { 8833, 10, -4 }, { -15087, 10, -4 }, { 32469, 10, -4 }, { 19216, 10, -4 }, { 23822, 10, -4 }, { 42704, 10, -4 }, { 34712, 10, -4 }, { 6076, 10, -4 }, { -6948, 10, -4 }, { 53199, 10, -4 }, { 52941, 10, -4 }, { 52532, 10, -4 }, { -19762, 10, -4 }, { -9033, 10, -4 }, { -39949, 10, -4 }, { 27755, 10, -4 }, { 1231, 10, -3 }, { -38122, 10, -4 }, { 5405, 10, -4 }, { 45471, 10, -4 }, { -78355, 10, -4 }, { -80533, 10, -4 } }, y { { 34769, 10, -4 }, { 18212, 10, -4 }, { -2882, 10, -4 }, { 11638, 10, -4 }, { -22476, 10, -4 }, { -18341, 10, -4 }, { 2328, 10, -3 }, { -38396, 10, -4 }, { 4741, 10, -4 }, { 27635, 10, -4 }, { 45475, 10, -4 }, { 13769, 10, -4 }, { 40558, 10, -4 }, { 2475, 10, -3 }, { -11213, 10, -4 }, { -31119, 10, -4 }, { -1532, 10, -3 }, { 8875, 10, -4 }, { 15226, 10, -4 }, { 27, 10, -2 }, { 1447, 10, -4 }, { -11957, 10, -4 }, { 3095, 10, -4 }, { -12944, 10, -4 }, { -19112, 10, -4 }, { -21408, 10, -4 }, { -36346, 10, -4 }, { -42301, 10, -4 }, { 17405, 10, -4 }, { -6372, 10, -4 }, { -1313, 10, -4 }, { -19374, 10, -4 }, { -4041, 10, -4 }, { 4703, 10, -4 }, { 16637, 10, -4 }, { 1845, 10, -4 }, { -12771, 10, -4 }, { -2731, 10, -4 }, { -22707, 10, -4 }, { -18995, 10, -4 }, { -15299, 10, -4 }, { -40872, 10, -4 }, { -49486, 10, -4 }, { -4747, 10, -3 }, { 17422, 10, -4 }, { 23361, 10, -4 }, { -30155, 10, -4 }, { -5334, 10, -4 }, { -6338, 10, -4 }, { 9879, 10, -4 }, { -30877, 10, -4 }, { -28086, 10, -4 }, { -20308, 10, -4 }, { -47995, 10, -4 }, { 25167, 10, -4 }, { 42505, 10, -4 }, { 20037, 10, -4 }, { -5145, 10, -4 }, { 9193, 10, -4 } }, z { { -6147, 10, -4 }, { 7421, 10, -4 }, { 197, 10, -3 }, { -2355, 10, -3 }, { -23129, 10, -4 }, { 2217, 10, -3 }, { -1171, 10, -3 }, { 939, 10, -4 }, { -544, 10, -4 }, { 6512, 10, -4 }, { 804, 10, -4 }, { 22974, 10, -4 }, { -16191, 10, -4 }, { 2604, 10, -4 }, { -296, 10, -3 }, { -1413, 10, -4 }, { -425, 10, -3 }, { 10693, 10, -4 }, { 16567, 10, -4 }, { 9377, 10, -4 }, { -20956, 10, -4 }, { -19928, 10, -4 }, { -7031, 10, -4 }, { -5152, 10, -4 }, { -1804, 10, -4 }, { 9663, 10, -4 }, { 8829, 10, -4 }, { 1673, 10, -4 }, { -2725, 10, -4 }, { -694, 10, -4 }, { 4177, 10, -4 }, { -7825, 10, -4 }, { 3255, 10, -4 }, { 9781, 10, -4 }, { 166, 10, -2 }, { -28699, 10, -4 }, { -26785, 10, -4 }, { -6473, 10, -4 }, { -715, 10, -4 }, { -11275, 10, -4 }, { 8627, 10, -4 }, { 18679, 10, -4 }, { 8095, 10, -4 }, { -7573, 10, -4 }, { 7538, 10, -4 }, { -2601, 10, -4 }, { 6267, 10, -4 }, { -9334, 10, -4 }, { 8311, 10, -4 }, { -32313, 10, -4 }, { -21898, 10, -4 }, { -13857, 10, -4 }, { 29117, 10, -4 }, { 265, 10, -4 }, { 22125, 10, -4 }, { 7898, 10, -4 }, { 29628, 10, -4 }, { 4321, 10, -4 }, { 142, 10, -2 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "02A4D63D00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 394811, 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 { 117003, 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 { "12107183 9 18126574414212088121", "12422481 6 18340489954926077389", "12717326 69 17753070546644322859", "13165053 68 18264491866603598299", "13533116 47 18411421700417078171", "1361 2 18408604785881245418", "13785724 45 18197227953138974470", "14114211 80 18119539975488898380", "14739800 52 17917144009188222497", "14784336 7 17553181604461909127", "15328829 1 17844789568675458047", "15392192 104 17679033827243688761", "17818456 19 18060706069826821177", "17980427 23 18059012758080832975", "1813 80 17313961709899439503", "20511986 3 18059848510765423929", "20739085 24 18412545375441177590", "21421861 104 18409724076133982544", "23559900 14 17488481684380680551", "3117164 225 18340207371831720281", "3493558 16 17414444883407583539", "3633792 109 18263345011329305031", "394071 54 18334011709265222691", "460360 51 18334569110316577061", "5104073 3 18270419256257319043", "77296 10 18409735075829869643", "86090 222 17095534984577250251", "9555976 147 17561086848500526051", "9981440 41 18129675230766742915" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62766, 10, -2 }, { 1368, 10, -2 }, { 526, 10, -2 }, { 185, 10, -2 }, { 1557, 10, -2 }, { 76, 10, -2 }, { 37, 10, -2 }, { -77, 10, -2 }, { -652, 10, -2 }, { -907, 10, -2 }, { 27, 10, -2 }, { 38, 10, -2 }, { 25, 10, -2 }, { -201, 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 { 1302724, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3606, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 64, 8, 108, 5, 61, 6, 107, 41, 90, 95, 60, 118, 17, 39, 102, 128, 123, 42, 130, 25, 22, 43, 1, 66, 49, 19, 86, 120, 11, 96, 7, 10, 84, 31, 127, 35, 122, 116, 52, 89, 46, 40, 29, 112, 58, 57, 63, 18, 13, 23, 91, 56, 68, 50, 47, 15, 114, 131, 45, 55, 38, 48, 100, 54, 115, 12, 119, 129, 87, 133, 134, 16, 27, 126, 9, 69, 71, 34, 111, 124, 105, 44, 83, 20, 65, 33, 37, 72, 106, 32, 4, 28, 81, 75, 70, 26, 103, 73, 97, 21, 62, 78, 113, 117, 79, 132, 101, 30, 109, 76, 125, 36, 80, 88, 3, 93, 82, 121, 14, 51, 98, 59, 77, 94, 24, 67, 53, 85, 74, 92, 135, 99, 104, 110 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "46", "1 1.51", "10 -0.54", "11 -0.77", "12 -0.77", "13 -0.7", "14 -0.7", "15 0.05", "16 -0.9", "17 -0.57", "18 -0.57", "19 -0.62", "2 1.51", "20 -0.9", "21 0.28", "22 0.28", "23 0.28", "24 0.54", "25 0.27", "26 0.28", "27 0.28", "28 0.27", "29 0.28", "3 -0.56", "30 0.28", "31 0.11", "32 0.04", "33 0.23", "34 0.41", "35 0.47", "4 -0.68", "47 0.36", "5 -0.68", "50 0.4", "51 0.4", "52 0.15", "53 0.4", "54 0.4", "55 0.15", "56 0.5", "57 0.5", "58 0.4", "59 0.4", "6 -0.68", "7 -0.55", "8 -0.68", "9 -0.55" } }, { 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 { 11, 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 { "23", "1 11 acceptor", "1 12 acceptor", "1 13 acceptor", "1 14 acceptor", "1 16 cation", "1 16 donor", "1 20 donor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 8 acceptor", "1 8 donor", "3 15 17 32 cation", "3 18 19 35 cation", "3 19 20 34 cation", "5 15 17 31 32 33 rings", "5 16 25 26 27 28 rings", "5 3 21 22 23 24 rings", "6 18 19 31 33 34 35 rings" } } }, count { heavy-atom 35, atom-chiral 7, atom-chiral-def 5, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }