PC-Compounds ::= { { id { id cid 70486370 }, 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 }, element { s, o, o, o, o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 16, 16, 17, 17, 18, 18, 20, 20, 20, 21, 22, 23, 23, 23, 24, 24, 24 }, aid2 { 11, 14, 15, 16, 36, 17, 21, 18, 22, 19, 37, 19, 21, 22, 11, 12, 15, 13, 25, 14, 17, 26, 15, 16, 27, 18, 19, 20, 28, 29, 30, 31, 32, 33, 34, 35, 23, 24, 38, 39, 40, 41, 42, 43 }, order { single, single, double, single, single, single, single, single, single, single, single, double, 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, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 1, top 10, bottom 13, below 25, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 10, top 14, bottom 17, below 26, parity any, type tetrahedral }, tetrahedral { center 13, above 11, top 15, bottom 16, below 27, parity any, type tetrahedral }, tetrahedral { center 14, above 1, top 12, bottom 18, below 19, parity any, type tetrahedral }, tetrahedral { center 16, above 3, top 13, bottom 20, below 28, 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 }, conformers { { x { { -12972, 10, -4 }, { 30372, 10, -4 }, { 22813, 10, -4 }, { 20199, 10, -4 }, { -34354, 10, -4 }, { -14649, 10, -4 }, { -21073, 10, -4 }, { 21212, 10, -4 }, { -34715, 10, -4 }, { 8537, 10, -4 }, { 27, 10, -4 }, { 3137, 10, -4 }, { 12135, 10, -4 }, { -11879, 10, -4 }, { 19602, 10, -4 }, { 18444, 10, -4 }, { 6159, 10, -4 }, { -2137, 10, -3 }, { -1641, 10, -3 }, { 30453, 10, -4 }, { 26576, 10, -4 }, { -39944, 10, -4 }, { 4131, 10, -3 }, { -53612, 10, -4 }, { -3578, 10, -4 }, { 8396, 10, -4 }, { 10712, 10, -4 }, { 11155, 10, -4 }, { 1744, 10, -4 }, { 2177, 10, -4 }, { -17731, 10, -4 }, { -22051, 10, -4 }, { 27598, 10, -4 }, { 3492, 10, -3 }, { 38284, 10, -4 }, { 14913, 10, -4 }, { -17556, 10, -4 }, { 45368, 10, -4 }, { 46283, 10, -4 }, { 43168, 10, -4 }, { -5291, 10, -3 }, { -5793, 10, -3 }, { -60077, 10, -4 } }, y { { 10259, 10, -4 }, { 5479, 10, -4 }, { 32944, 10, -4 }, { -18217, 10, -4 }, { -346, 10, -3 }, { -29072, 10, -4 }, { -13387, 10, -4 }, { -36369, 10, -4 }, { 14579, 10, -4 }, { 4976, 10, -4 }, { 16677, 10, -4 }, { -835, 10, -3 }, { 23336, 10, -4 }, { -6517, 10, -4 }, { 10185, 10, -4 }, { 35696, 10, -4 }, { -1751, 10, -3 }, { -6939, 10, -4 }, { -16354, 10, -4 }, { 40284, 10, -4 }, { -28185, 10, -4 }, { 7601, 10, -4 }, { -27719, 10, -4 }, { 10061, 10, -4 }, { 21165, 10, -4 }, { -1227, 10, -3 }, { 24771, 10, -4 }, { 43866, 10, -4 }, { -27464, 10, -4 }, { -13345, 10, -4 }, { -578, 10, -4 }, { -17085, 10, -4 }, { 4257, 10, -3 }, { 49228, 10, -4 }, { 32629, 10, -4 }, { 31378, 10, -4 }, { -35657, 10, -4 }, { -18108, 10, -4 }, { -3568, 10, -3 }, { -29278, 10, -4 }, { 11805, 10, -4 }, { 18944, 10, -4 }, { 1506, 10, -4 } }, z { { -11676, 10, -4 }, { -7137, 10, -4 }, { 12089, 10, -4 }, { 12949, 10, -4 }, { 3713, 10, -4 }, { -9902, 10, -4 }, { -25144, 10, -4 }, { -1304, 10, -4 }, { 18142, 10, -4 }, { 1797, 10, -4 }, { -539, 10, -4 }, { -507, 10, -4 }, { -7227, 10, -4 }, { -3833, 10, -4 }, { -4257, 10, -4 }, { -1209, 10, -4 }, { 11292, 10, -4 }, { 8147, 10, -4 }, { -14245, 10, -4 }, { -9413, 10, -4 }, { 6041, 10, -4 }, { 9558, 10, -4 }, { 8743, 10, -4 }, { 3922, 10, -4 }, { 876, 10, -3 }, { -9334, 10, -4 }, { -18042, 10, -4 }, { -766, 10, -4 }, { 1012, 10, -3 }, { 20608, 10, -4 }, { 16302, 10, -4 }, { 12242, 10, -4 }, { -19728, 10, -4 }, { -494, 10, -3 }, { -9618, 10, -4 }, { 17531, 10, -4 }, { -16566, 10, -4 }, { 5491, 10, -4 }, { 3129, 10, -4 }, { 19399, 10, -4 }, { -6844, 10, -4 }, { 8618, 10, -4 }, { 6026, 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 "0433896200000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 522764, 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 { 54554, 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 { "10756046 70 18272081682845625567", "10906281 52 17329713119910433541", "12173636 292 17759816122708603629", "12553582 1 18337944581265569286", "12788726 201 17755877311660881298", "12930653 34 17973459977040094347", "13134695 92 18191031114453005085", "13140716 1 18265615570684497320", "133893 2 17970882639694859690", "13583140 156 18262253195860514243", "14178342 30 18051123988919740704", "14787075 74 17823996540820724458", "14790565 3 18190474942095906732", "14955137 171 18339085860922849642", "15534591 1 18054236698101584733", "15849732 13 18129654180546462799", "16945 1 18263629796733614420", "17980427 26 18339920545093969228", "1813 80 18197219135502647662", "18785283 64 18114470053757710648", "192875 21 18199463265232586833", "20723712 36 18056767520433798531", "20739085 24 18124888862527887545", "21033648 29 17556551293962565011", "21041028 32 18191023391890738832", "21524375 3 18198923563531144953", "23419403 2 17749944458649342125", "23558518 356 17979641460922087054", "23598288 3 17254823179845861930", "266924 1 18128241488635750879", "2748010 2 17975671927751464076", "283562 15 17618782904643827551", "3091708 16 9503948120182136872", "352729 6 16966605448129967444", "4175511 71 18193286191194784163", "474 4 18191868035785523329", "6992083 37 18128800963728657231", "81228 2 17397520040960613322", "9981440 41 17977381960206024273" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44582, 10, -2 }, { 69, 10, -1 }, { 488, 10, -2 }, { 149, 10, -2 }, { 587, 10, -2 }, { 172, 10, -2 }, { 37, 10, -2 }, { 34, 10, -2 }, { -219, 10, -2 }, { -701, 10, -2 }, { 13, 10, -2 }, { 9, 10, -1 }, { -29, 10, -2 }, { -186, 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 { 911586, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2597, 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 { 4, 117, 187, 191, 144, 106, 19, 172, 179, 99, 189, 109, 5, 10, 184, 156, 107, 186, 180, 81, 178, 13, 53, 94, 120, 7, 142, 161, 63, 198, 128, 66, 165, 15, 147, 183, 43, 148, 145, 143, 58, 69, 11, 17, 67, 76, 105, 164, 133, 39, 194, 122, 168, 56, 162, 51, 41, 103, 173, 48, 155, 174, 163, 85, 166, 25, 119, 33, 24, 77, 152, 75, 118, 136, 55, 177, 199, 138, 88, 62, 79, 2, 188, 68, 197, 98, 167, 159, 18, 110, 91, 101, 185, 14, 192, 20, 196, 54, 37, 158, 96, 83, 181, 160, 38, 175, 130, 9, 80, 47, 34, 90, 100, 102, 182, 108, 97, 46, 121, 74, 92, 190, 42, 153, 57, 132, 129, 73, 116, 72, 29, 26, 45, 115, 171, 114, 6, 112, 61, 27, 137, 70, 135, 111, 95, 89, 195, 52, 59, 134, 32, 127, 150, 21, 64, 149, 60, 154, 78, 8, 84, 86, 176, 12, 82, 146, 123, 30, 22, 140, 131, 126, 141, 169, 28, 65, 139, 44, 93, 87, 200, 3, 170, 49, 193, 125, 36, 104, 16, 35, 1, 50, 157, 151, 31, 23, 71, 113, 124, 40 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.45", "10 -0.59", "11 0.44", "12 0.3", "13 0.05", "14 0.29", "15 0.58", "16 0.28", "17 0.28", "18 0.28", "19 0.66", "2 -0.57", "21 0.66", "22 0.66", "23 0.06", "24 0.06", "3 -0.68", "36 0.4", "37 0.5", "4 -0.43", "5 -0.43", "6 -0.65", "7 -0.57", "8 -0.57", "9 -0.57" } }, { 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 { 88, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "3 6 7 19 anion", "4 10 11 13 15 rings", "7 1 10 11 12 13 14 15 rings" } } }, count { heavy-atom 24, atom-chiral 5, atom-chiral-def 1, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }