PC-Compounds ::= { { id { id cid 46782616 }, 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 }, element { o, o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 11, 12, 12, 14, 9, 34, 10, 35, 13, 44, 18, 8, 18, 31, 9, 12, 24, 10, 25, 11, 26, 13, 27, 28, 29, 30, 15, 32, 33, 16, 36, 37, 17, 38, 39, 19, 40, 41, 21, 20, 42, 43, 22, 45, 46, 47, 48, 49, 23, 50, 51, 52, 53, 54 }, order { single, single, single, single, 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, 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 7, top 9, bottom 12, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 3, top 10, bottom 8, below 25, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 4, top 11, bottom 9, below 26, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 1, top 10, bottom 13, below 27, parity any, type tetrahedral }, tetrahedral { center 12, above 1, top 2, bottom 8, below 28, 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 }, conformers { { x { { -16932, 10, -4 }, { -172, 10, -3 }, { -48873, 10, -4 }, { -44594, 10, -4 }, { -20252, 10, -4 }, { -34288, 10, -4 }, { -26706, 10, -4 }, { -25032, 10, -4 }, { -37875, 10, -4 }, { -40782, 10, -4 }, { -28287, 10, -4 }, { -13573, 10, -4 }, { -29918, 10, -4 }, { 9898, 10, -4 }, { 22196, 10, -4 }, { 35096, 10, -4 }, { 47406, 10, -4 }, { -31204, 10, -4 }, { 60632, 10, -4 }, { 72904, 10, -4 }, { -31781, 10, -4 }, { 85745, 10, -4 }, { 97942, 10, -4 }, { -22578, 10, -4 }, { -36533, 10, -4 }, { -49305, 10, -4 }, { -25994, 10, -4 }, { -1197, 10, -3 }, { -39793, 10, -4 }, { -28387, 10, -4 }, { -24926, 10, -4 }, { 10323, 10, -4 }, { 9558, 10, -4 }, { -5675, 10, -3 }, { -47792, 10, -4 }, { 21484, 10, -4 }, { 22274, 10, -4 }, { 35639, 10, -4 }, { 35058, 10, -4 }, { 4745, 10, -3 }, { 46707, 10, -4 }, { 61567, 10, -4 }, { 60372, 10, -4 }, { -21506, 10, -4 }, { 73514, 10, -4 }, { 71816, 10, -4 }, { -37677, 10, -4 }, { -36475, 10, -4 }, { -21648, 10, -4 }, { 87011, 10, -4 }, { 85064, 10, -4 }, { 97132, 10, -4 }, { 107005, 10, -4 }, { 99099, 10, -4 } }, y { { 13433, 10, -4 }, { -3643, 10, -4 }, { -8596, 10, -4 }, { 7412, 10, -4 }, { 42491, 10, -4 }, { -34349, 10, -4 }, { -1442, 10, -3 }, { -6994, 10, -4 }, { 413, 10, -4 }, { 123, 10, -2 }, { 21188, 10, -4 }, { 3141, 10, -4 }, { 32527, 10, -4 }, { 3938, 10, -4 }, { -395, 10, -3 }, { 3719, 10, -4 }, { -447, 10, -3 }, { -27488, 10, -4 }, { 2846, 10, -4 }, { -5037, 10, -4 }, { -32883, 10, -4 }, { 3021, 10, -4 }, { -46, 10, -2 }, { -14369, 10, -4 }, { 4263, 10, -4 }, { 17993, 10, -4 }, { 25489, 10, -4 }, { 7715, 10, -4 }, { 37162, 10, -4 }, { 29078, 10, -4 }, { -9564, 10, -4 }, { 5865, 10, -4 }, { 13528, 10, -4 }, { -3481, 10, -4 }, { 14959, 10, -4 }, { -6297, 10, -4 }, { -13614, 10, -4 }, { 6188, 10, -4 }, { 13194, 10, -4 }, { -13913, 10, -4 }, { -7086, 10, -4 }, { 5091, 10, -4 }, { 12483, 10, -4 }, { 49622, 10, -4 }, { -14476, 10, -4 }, { -7586, 10, -4 }, { -26206, 10, -4 }, { -42758, 10, -4 }, { -33741, 10, -4 }, { 5385, 10, -4 }, { 12546, 10, -4 }, { -6815, 10, -4 }, { 1333, 10, -4 }, { -14056, 10, -4 } }, z { { 2841, 10, -4 }, { -2566, 10, -4 }, { -12093, 10, -4 }, { 10465, 10, -4 }, { 5962, 10, -4 }, { -4705, 10, -4 }, { 463, 10, -3 }, { -7695, 10, -4 }, { -11643, 10, -4 }, { -239, 10, -3 }, { -1276, 10, -4 }, { -6501, 10, -4 }, { 8776, 10, -4 }, { -5639, 10, -4 }, { -1368, 10, -4 }, { -4247, 10, -4 }, { -299, 10, -4 }, { 5005, 10, -4 }, { -2763, 10, -4 }, { 1864, 10, -4 }, { 19046, 10, -4 }, { -166, 10, -4 }, { 4762, 10, -4 }, { -15441, 10, -4 }, { -21838, 10, -4 }, { -6277, 10, -4 }, { -11121, 10, -4 }, { -16367, 10, -4 }, { 7886, 10, -4 }, { 19053, 10, -4 }, { 13377, 10, -4 }, { -16425, 10, -4 }, { -34, 10, -3 }, { -14606, 10, -4 }, { 15689, 10, -4 }, { 9326, 10, -4 }, { -6563, 10, -4 }, { -14918, 10, -4 }, { 1273, 10, -4 }, { -5883, 10, -4 }, { 10334, 10, -4 }, { -1346, 10, -3 }, { 2478, 10, -4 }, { 12453, 10, -4 }, { -3685, 10, -4 }, { 12476, 10, -4 }, { 25394, 10, -4 }, { 19017, 10, -4 }, { 23067, 10, -4 }, { -10795, 10, -4 }, { 522, 10, -3 }, { 15451, 10, -4 }, { 32, 10, -2 }, { -631, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.07.16" }, value sval "02C9D89800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 342424, 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 { 71118, 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 { "10291535 26 18272092656149761929", "10411042 1 18124311868728331727", "11315181 36 18260547848919998972", "12091667 2 18060134345713857790", "12107183 9 17617938033247931402", "12616971 3 16732993037394848782", "12788726 201 18339351990608639667", "13631057 29 18260546783352092802", "13885169 127 18341330016770258206", "14251764 18 18333448726080950732", "14844126 61 18337676416208035755", "15021287 119 16588312687588964758", "15183329 4 18040428877173132274", "17093844 174 18409726270909444714", "17780758 139 18334577949174122466", "17844677 252 18341335582694744788", "18927931 339 18342744047745689206", "19489759 90 18343579625317374156", "20771845 35 17270019963997888811", "220451 1 17749389248686021114", "23081809 10 17676212394971446750", "23522609 53 17823725022485788724", "23559900 14 18264198282800095020", "4073 2 18409454657536880894", "5104073 3 18337676429213938768", "58260988 114 16806184257938292931", "6441014 3 17392492386715698266" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43313, 10, -2 }, { 2076, 10, -2 }, { 354, 10, -2 }, { 108, 10, -2 }, { 7456, 10, -2 }, { 44, 10, -2 }, { 19, 10, -2 }, { -275, 10, -2 }, { 175, 10, -2 }, { -869, 10, -2 }, { 181, 10, -2 }, { -139, 10, -2 }, { -38, 10, -2 }, { -22, 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 { 839061, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2594, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.07.16" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 111, 33, 10, 97, 32, 146, 133, 23, 144, 139, 67, 91, 15, 136, 47, 98, 154, 65, 138, 137, 3, 83, 58, 5, 29, 42, 130, 51, 141, 123, 55, 113, 31, 131, 108, 21, 61, 36, 149, 50, 106, 63, 153, 78, 9, 134, 114, 143, 68, 70, 118, 22, 45, 124, 155, 30, 18, 105, 103, 80, 126, 77, 120, 8, 116, 53, 44, 73, 64, 87, 132, 125, 100, 151, 117, 35, 75, 109, 122, 39, 24, 69, 89, 119, 54, 127, 38, 71, 43, 90, 25, 86, 34, 56, 92, 52, 74, 152, 128, 66, 46, 112, 19, 57, 99, 94, 62, 2, 72, 16, 12, 88, 17, 13, 7, 95, 76, 104, 28, 26, 145, 96, 27, 107, 81, 148, 110, 84, 59, 20, 102, 41, 82, 93, 140, 40, 115, 37, 4, 49, 142, 60, 48, 121, 129, 85, 150, 79, 11, 14, 147, 6, 135, 101 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.56", "10 0.28", "11 0.28", "12 0.56", "13 0.28", "14 0.28", "18 0.57", "2 -0.56", "21 0.06", "3 -0.68", "31 0.37", "34 0.4", "35 0.4", "4 -0.68", "44 0.4", "5 -0.68", "6 -0.57", "7 -0.73", "8 0.3", "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 { 122, 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 { "14", "1 1 acceptor", "1 2 acceptor", "1 23 hydrophobe", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 7 donor", "3 15 16 17 hydrophobe", "3 19 20 22 hydrophobe", "6 1 8 9 10 11 12 rings" } } }, count { heavy-atom 23, atom-chiral 5, atom-chiral-def 4, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }