PC-Compounds ::= { { id { id cid 107765 }, 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, 62, 63, 64, 65 }, element { o, o, o, o, 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, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 27, 27, 27, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 9, 21, 8, 27, 18, 55, 26, 62, 12, 19, 23, 7, 10, 12, 13, 9, 15, 16, 9, 11, 14, 31, 11, 32, 33, 18, 34, 17, 35, 14, 36, 37, 38, 39, 19, 40, 41, 20, 21, 20, 42, 43, 22, 24, 44, 45, 25, 26, 29, 46, 47, 48, 49, 50, 51, 52, 53, 28, 54, 28, 56, 57, 58, 59, 30, 60, 61, 63, 64, 65 }, order { 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, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 12, bottom 10, below 13, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 6, top 9, bottom 15, below 16, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 2, top 9, bottom 11, below 14, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 1, top 8, bottom 7, below 31, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 8, top 18, bottom 10, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 5, top 6, bottom 17, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 3, top 11, bottom 22, below 24, 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, 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, 62, 63, 64, 65 }, conformers { { x { { 5308, 10, -4 }, { -22952, 10, -4 }, { -29763, 10, -4 }, { 26294, 10, -4 }, { 16771, 10, -4 }, { 4138, 10, -4 }, { 8136, 10, -4 }, { -1343, 10, -3 }, { -1794, 10, -4 }, { -9702, 10, -4 }, { -19951, 10, -4 }, { 16054, 10, -4 }, { 1493, 10, -4 }, { -8084, 10, -4 }, { 11015, 10, -4 }, { 2001, 10, -3 }, { 29691, 10, -4 }, { -32928, 10, -4 }, { 20329, 10, -4 }, { 30692, 10, -4 }, { 18063, 10, -4 }, { -43122, 10, -4 }, { 25201, 10, -4 }, { -39212, 10, -4 }, { 40849, 10, -4 }, { 27903, 10, -4 }, { -17264, 10, -4 }, { 39545, 10, -4 }, { -46929, 10, -4 }, { -56363, 10, -4 }, { -5953, 10, -4 }, { -9213, 10, -4 }, { -12607, 10, -4 }, { -22377, 10, -4 }, { 1375, 10, -3 }, { -2856, 10, -4 }, { 10646, 10, -4 }, { -2118, 10, -4 }, { -15992, 10, -4 }, { 1569, 10, -4 }, { 15403, 10, -4 }, { 30496, 10, -4 }, { 38383, 10, -4 }, { 30751, 10, -4 }, { 1956, 10, -3 }, { -52355, 10, -4 }, { -40505, 10, -4 }, { 24014, 10, -4 }, { 35836, 10, -4 }, { 22193, 10, -4 }, { -33168, 10, -4 }, { -48873, 10, -4 }, { -40846, 10, -4 }, { 49536, 10, -4 }, { -27331, 10, -4 }, { -10278, 10, -4 }, { -13371, 10, -4 }, { -25701, 10, -4 }, { 47477, 10, -4 }, { -38237, 10, -4 }, { -51963, 10, -4 }, { 17589, 10, -4 }, { -65541, 10, -4 }, { -5163, 10, -3 }, { -59139, 10, -4 } }, y { { 21236, 10, -4 }, { 17137, 10, -4 }, { -1034, 10, -3 }, { 40356, 10, -4 }, { -30602, 10, -4 }, { -12424, 10, -4 }, { -3025, 10, -4 }, { 6798, 10, -4 }, { 8492, 10, -4 }, { -18594, 10, -4 }, { -7191, 10, -4 }, { -22512, 10, -4 }, { -4491, 10, -4 }, { 7255, 10, -4 }, { -10677, 10, -4 }, { 454, 10, -3 }, { -15128, 10, -4 }, { -952, 10, -3 }, { -22726, 10, -4 }, { -823, 10, -4 }, { 18072, 10, -4 }, { 1872, 10, -4 }, { -42441, 10, -4 }, { -22848, 10, -4 }, { 7979, 10, -4 }, { 26975, 10, -4 }, { 29983, 10, -4 }, { 21773, 10, -4 }, { 4497, 10, -4 }, { 16376, 10, -4 }, { 8468, 10, -4 }, { -25039, 10, -4 }, { -25289, 10, -4 }, { -7694, 10, -4 }, { -29315, 10, -4 }, { -1125, 10, -3 }, { -747, 10, -4 }, { 16204, 10, -4 }, { 7816, 10, -4 }, { -14243, 10, -4 }, { -3992, 10, -4 }, { -14838, 10, -4 }, { -20767, 10, -4 }, { -19336, 10, -4 }, { -28992, 10, -4 }, { -1132, 10, -4 }, { 10929, 10, -4 }, { -489, 10, -2 }, { -40053, 10, -4 }, { -48426, 10, -4 }, { -31491, 10, -4 }, { -24286, 10, -4 }, { -23454, 10, -4 }, { 4392, 10, -4 }, { -19459, 10, -4 }, { 31198, 10, -4 }, { 34076, 10, -4 }, { 36538, 10, -4 }, { 28514, 10, -4 }, { 6452, 10, -4 }, { -4286, 10, -4 }, { 41957, 10, -4 }, { 14698, 10, -4 }, { 25533, 10, -4 }, { 17966, 10, -4 } }, z { { 7977, 10, -4 }, { 1021, 10, -4 }, { -20087, 10, -4 }, { 1796, 10, -4 }, { 6374, 10, -4 }, { -4613, 10, -4 }, { 701, 10, -3 }, { -1004, 10, -4 }, { 9163, 10, -4 }, { -1156, 10, -4 }, { 1615, 10, -4 }, { -6017, 10, -4 }, { -17893, 10, -4 }, { -15411, 10, -4 }, { 20105, 10, -4 }, { 251, 10, -3 }, { -9378, 10, -4 }, { -6176, 10, -4 }, { 18208, 10, -4 }, { -4486, 10, -4 }, { 4009, 10, -4 }, { -4171, 10, -4 }, { 5077, 10, -4 }, { -1982, 10, -4 }, { -8199, 10, -4 }, { 307, 10, -4 }, { -1156, 10, -4 }, { -5549, 10, -4 }, { 10449, 10, -4 }, { 11657, 10, -4 }, { 19327, 10, -4 }, { 7697, 10, -4 }, { -9311, 10, -4 }, { 12322, 10, -4 }, { -14326, 10, -4 }, { -25372, 10, -4 }, { -22585, 10, -4 }, { -17392, 10, -4 }, { -22945, 10, -4 }, { 24408, 10, -4 }, { 27632, 10, -4 }, { -20331, 10, -4 }, { -5852, 10, -4 }, { 1775, 10, -3 }, { 27183, 10, -4 }, { -9378, 10, -4 }, { -973, 10, -3 }, { 1385, 10, -3 }, { 4106, 10, -4 }, { -3592, 10, -4 }, { -4923, 10, -4 }, { -697, 10, -3 }, { 8823, 10, -4 }, { -1365, 10, -3 }, { -22363, 10, -4 }, { -9404, 10, -4 }, { 8211, 10, -4 }, { -364, 10, -3 }, { -8706, 10, -4 }, { 16777, 10, -4 }, { 14637, 10, -4 }, { 5838, 10, -4 }, { 5931, 10, -4 }, { 7971, 10, -4 }, { 22124, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0001A4F500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1534205, 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 { 62764, 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 { "10165383 225 18114196254219913212", "10411042 1 17906176148356548178", "10863032 1 18270966876369718887", "10906281 52 18195540405376903056", "10948715 1 18194965377368023956", "1100329 8 17761492491378055041", "11578080 2 17459458962320960301", "12035759 4 18201449055539711112", "12422481 6 18265591257096148904", "12553582 1 18268143150385155903", "12633257 1 18270396067280565899", "12644460 14 18337678524930814035", "12788726 201 17345485786494486241", "13009979 54 17555457228216189354", "13140716 1 18266456688420849992", "13224815 77 18333725840932632847", "13583140 156 18264230083386502905", "13878862 14 18190723264541592437", "14223421 5 18335415760012887271", "14713325 29 17041477791988022320", "14787075 74 17760080014273905295", "14790565 3 18267030646513308801", "14955137 171 17831019031139854578", "15219462 58 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"openeye.com", release "2012.11.26" }, value fvec { { 58893, 10, -2 }, { 784, 10, -2 }, { 403, 10, -2 }, { 144, 10, -2 }, { 848, 10, -2 }, { 22, 10, -2 }, { 2, 10, -2 }, { -208, 10, -2 }, { 34, 10, -2 }, { -347, 10, -2 }, { 73, 10, -2 }, { 15, 10, -2 }, { 46, 10, -2 }, { -117, 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 { 1319363, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3091, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.07.16" }, value ivec { 1, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.36", "12 0.27", "16 -0.14", "17 0.14", "18 0.28", "19 0.27", "2 -0.56", "20 -0.14", "21 0.08", "23 0.27", "25 -0.15", "26 0.08", "27 0.28", "28 -0.15", "3 -0.68", "4 -0.53", "5 -0.81", "54 0.15", "55 0.4", "59 0.15", "62 0.45", "7 0.14", "8 0.28", "9 0.28" } }, { 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 { 58, 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 30 hydrophobe", "1 4 donor", "1 5 cation", "5 1 7 9 16 21 rings", "6 16 20 21 25 26 28 rings", "6 5 6 7 12 15 19 rings", "6 6 7 12 16 17 20 rings", "8 6 7 8 9 10 11 13 14 rings" } } }, count { heavy-atom 30, atom-chiral 7, atom-chiral-def 7, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }