PC-Compounds ::= { { id { id cid 8636028 }, 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 }, element { cl, s, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 13, 13, 15, 16, 16, 17, 17, 18, 18, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26 }, aid2 { 19, 14, 15, 20, 7, 9, 28, 14, 18, 20, 11, 14, 8, 10, 27, 12, 13, 11, 29, 30, 31, 32, 33, 15, 16, 34, 17, 35, 36, 19, 37, 19, 38, 21, 22, 25, 23, 39, 24, 40, 26, 41, 26, 42, 43, 44, 45, 46 }, order { single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 4, top 10, bottom 8, below 27, parity counterclockwise, 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 }, conformers { { x { { -62464, 10, -4 }, { 23463, 10, -4 }, { 10851, 10, -4 }, { -21225, 10, -4 }, { 2673, 10, -3 }, { 427, 10, -3 }, { -35924, 10, -4 }, { -42528, 10, -4 }, { -16165, 10, -4 }, { -40661, 10, -4 }, { -1255, 10, -4 }, { -36783, 10, -4 }, { -54438, 10, -4 }, { 1735, 10, -3 }, { 7357, 10, -4 }, { -42951, 10, -4 }, { -60606, 10, -4 }, { 40932, 10, -4 }, { -54862, 10, -4 }, { 22656, 10, -4 }, { 4682, 10, -3 }, { 47347, 10, -4 }, { 60388, 10, -4 }, { 60915, 10, -4 }, { 33351, 10, -4 }, { 67435, 10, -4 }, { -38475, 10, -4 }, { -17277, 10, -4 }, { -19812, 10, -4 }, { -18974, 10, -4 }, { -51527, 10, -4 }, { -36032, 10, -4 }, { -38205, 10, -4 }, { -27661, 10, -4 }, { -59028, 10, -4 }, { 518, 10, -3 }, { -38392, 10, -4 }, { -69885, 10, -4 }, { 41355, 10, -4 }, { 42288, 10, -4 }, { 65466, 10, -4 }, { 66402, 10, -4 }, { 40047, 10, -4 }, { 39009, 10, -4 }, { 28633, 10, -4 }, { 77999, 10, -4 } }, y { { 32164, 10, -4 }, { -18295, 10, -4 }, { 22802, 10, -4 }, { -19017, 10, -4 }, { 6407, 10, -4 }, { -171, 10, -3 }, { -20111, 10, -4 }, { -7123, 10, -4 }, { -14488, 10, -4 }, { -26072, 10, -4 }, { -13614, 10, -4 }, { 4851, 10, -4 }, { -6949, 10, -4 }, { -3012, 10, -4 }, { -23777, 10, -4 }, { 16999, 10, -4 }, { 52, 10, -2 }, { 3093, 10, -4 }, { 17174, 10, -4 }, { 19204, 10, -4 }, { -209, 10, -3 }, { 5413, 10, -4 }, { -5246, 10, -4 }, { 2257, 10, -4 }, { 29013, 10, -4 }, { -3073, 10, -4 }, { -27417, 10, -4 }, { -28153, 10, -4 }, { -465, 10, -3 }, { -21533, 10, -4 }, { -27492, 10, -4 }, { -35833, 10, -4 }, { -19493, 10, -4 }, { 5082, 10, -4 }, { -16205, 10, -4 }, { -33827, 10, -4 }, { 2625, 10, -3 }, { 5184, 10, -4 }, { -3766, 10, -4 }, { 9587, 10, -4 }, { -939, 10, -3 }, { 3957, 10, -4 }, { 31279, 10, -4 }, { 24964, 10, -4 }, { 38341, 10, -4 }, { -5528, 10, -4 } }, z { { -7533, 10, -4 }, { -7417, 10, -4 }, { 6172, 10, -4 }, { 5741, 10, -4 }, { 734, 10, -4 }, { -2436, 10, -4 }, { 5335, 10, -4 }, { 2149, 10, -4 }, { -7074, 10, -4 }, { 18717, 10, -4 }, { -6452, 10, -4 }, { 6416, 10, -4 }, { -5106, 10, -4 }, { -2562, 10, -4 }, { -9577, 10, -4 }, { 3425, 10, -4 }, { -8097, 10, -4 }, { -25, 10, -4 }, { -3831, 10, -4 }, { 5683, 10, -4 }, { 11127, 10, -4 }, { -11832, 10, -4 }, { 10406, 10, -4 }, { -12553, 10, -4 }, { 10024, 10, -4 }, { -1434, 10, -4 }, { -2471, 10, -4 }, { 7993, 10, -4 }, { -10175, 10, -4 }, { -15015, 10, -4 }, { 18699, 10, -4 }, { 20551, 10, -4 }, { 27135, 10, -4 }, { 12317, 10, -4 }, { -8477, 10, -4 }, { -12905, 10, -4 }, { 686, 10, -3 }, { -13758, 10, -4 }, { 2035, 10, -3 }, { -20476, 10, -4 }, { 19066, 10, -4 }, { -2177, 10, -3 }, { 1692, 10, -4 }, { 18448, 10, -4 }, { 13264, 10, -4 }, { -1994, 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 "0083C67C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 930417, 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 { 30447, 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 { "10319926 262 18260824951235251131", "10763959 59 18342461452125138988", "11089746 13 18341043090393612583", "11135609 149 16771570377453951564", "11135609 99 9294749562363298584", "11545043 162 18188776170486103691", "11646440 116 17560809852446256538", "12596602 18 15647063685151598933", "12778500 126 17386001716093288320", "13402501 40 18412823569226696653", "13583140 156 18411143567036187163", "14251758 9 18131353033596282890", "14466204 15 18413387622843853210", "14790565 3 18266185105228855052", "14840074 17 14129053733666005171", "15142383 8 18187076253159431068", "15183329 4 18409730651180111240", "15238133 3 18335138700721531650", "15537594 2 12468632850249510032", "1601671 61 18413392029780985550", "16112460 7 17983586208559930585", "16994733 274 17386864974893455388", "17844677 252 18264495155255342554", "20028762 73 17775565338644853188", "21033648 29 18272362117981197792", "21279426 13 18270130015320542446", "21298829 104 18058169432409881217", "21315763 129 18340203093886057479", "21709351 56 18130504223166977455", "21859007 373 18341598314054764064", "23522609 53 17096106739503694038", "23559900 14 18343579638355347977", "23569943 247 16986896548975055878", "2838139 119 18341323449185072565", "335352 9 18344145904366062548", "4073 2 17967821565159013882", "4144715 1 18261403290162281138", "508706 21 18335421262293488869", "59755656 215 18271811185921530486", "6328613 192 18186806915349251788", "9981440 41 18408325467632524507" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51997, 10, -2 }, { 1792, 10, -2 }, { 309, 10, -2 }, { 123, 10, -2 }, { 9, 10, -2 }, { 108, 10, -2 }, { -18, 10, -2 }, { 643, 10, -2 }, { 13, 10, -1 }, { 371, 10, -2 }, { -46, 10, -2 }, { -28, 10, -2 }, { -3, 10, -1 }, { 2, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1093917, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2951, 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 "2012.02.08" }, value ivec { 1, 98, 175, 60, 191, 80, 131, 202, 153, 200, 151, 87, 70, 169, 71, 137, 16, 33, 209, 28, 168, 53, 73, 119, 250, 210, 90, 226, 49, 133, 232, 155, 218, 30, 247, 181, 68, 142, 157, 106, 56, 50, 180, 192, 113, 118, 52, 201, 177, 156, 21, 147, 135, 231, 172, 249, 214, 252, 54, 173, 215, 95, 45, 212, 229, 219, 186, 228, 162, 143, 217, 93, 69, 132, 174, 145, 65, 150, 9, 238, 134, 12, 62, 196, 82, 63, 190, 91, 17, 207, 111, 159, 37, 100, 88, 242, 236, 221, 92, 59, 223, 254, 13, 112, 4, 67, 78, 144, 86, 61, 211, 220, 148, 138, 47, 32, 41, 198, 253, 235, 239, 2, 149, 6, 46, 99, 203, 161, 8, 115, 194, 81, 164, 94, 182, 213, 140, 34, 36, 58, 167, 89, 29, 44, 107, 43, 188, 179, 42, 123, 158, 77, 204, 163, 97, 244, 121, 5, 7, 171, 125, 248, 25, 154, 26, 184, 241, 40, 120, 195, 176, 130, 139, 127, 51, 166, 170, 128, 24, 193, 75, 19, 76, 129, 245, 109, 122, 216, 79, 240, 199, 246, 206, 101, 10, 187, 222, 18, 227, 35, 165, 160, 110, 117, 31, 103, 104, 38, 152, 225, 197, 183, 72, 185, 39, 114, 237, 233, 20, 27, 116, 178, 230, 96, 141, 64, 85, 108, 48, 243, 105, 136, 22, 124, 3, 189, 224, 84, 234, 15, 11, 57, 146, 66, 83, 55, 14, 208, 102, 74, 251, 23, 205, 126 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.18", "11 0.05", "12 -0.15", "13 -0.15", "14 0.44", "15 -0.11", "16 -0.15", "17 -0.15", "18 0.12", "19 0.18", "2 -0.08", "20 0.57", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.06", "26 -0.15", "28 0.36", "3 -0.57", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.9", "40 0.15", "41 0.15", "42 0.15", "46 0.15", "5 -0.24", "6 -0.57", "7 0.41", "8 -0.14", "9 0.45" } }, { 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 { 7, 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 { "6", "1 3 acceptor", "1 4 cation", "1 4 donor", "5 2 6 11 14 15 rings", "6 18 21 22 23 24 26 rings", "6 8 12 13 16 17 19 rings" } } }, count { heavy-atom 26, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }