PC-Compounds ::= { { id { id cid 16049783 }, 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 }, element { f, 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, 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, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29 }, aid2 { 17, 13, 4, 6, 8, 5, 30, 31, 7, 32, 33, 10, 12, 11, 34, 35, 9, 36, 10, 13, 37, 16, 38, 39, 17, 18, 14, 15, 20, 19, 21, 40, 41, 42, 24, 25, 43, 22, 26, 23, 44, 28, 45, 23, 46, 47, 27, 48, 27, 49, 29, 50, 51, 29, 52, 53 }, order { single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single } }, 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 }, conformers { { x { { 20707, 10, -4 }, { -20564, 10, -4 }, { 1642, 10, -3 }, { 30346, 10, -4 }, { 36432, 10, -4 }, { 11641, 10, -4 }, { 51139, 10, -4 }, { 5918, 10, -4 }, { -5366, 10, -4 }, { -2119, 10, -4 }, { 56564, 10, -4 }, { 20225, 10, -4 }, { -18922, 10, -4 }, { -30721, 10, -4 }, { -36704, 10, -4 }, { 71059, 10, -4 }, { 24475, 10, -4 }, { 24217, 10, -4 }, { -4813, 10, -3 }, { -35925, 10, -4 }, { -31602, 10, -4 }, { -53236, 10, -4 }, { -47162, 10, -4 }, { 32751, 10, -4 }, { 32495, 10, -4 }, { -54116, 10, -4 }, { 36763, 10, -4 }, { -37675, 10, -4 }, { -4891, 10, -3 }, { 30965, 10, -4 }, { 36014, 10, -4 }, { 35535, 10, -4 }, { 30622, 10, -4 }, { 57068, 10, -4 }, { 52133, 10, -4 }, { 7578, 10, -4 }, { -8773, 10, -4 }, { 50521, 10, -4 }, { 55812, 10, -4 }, { 74741, 10, -4 }, { 7744, 10, -3 }, { 7209, 10, -3 }, { 20983, 10, -4 }, { -31309, 10, -4 }, { -22861, 10, -4 }, { -6201, 10, -3 }, { -5121, 10, -3 }, { 36074, 10, -4 }, { 35621, 10, -4 }, { -62907, 10, -4 }, { 4321, 10, -3 }, { -33633, 10, -4 }, { -53633, 10, -4 } }, y { { 8533, 10, -4 }, { -24514, 10, -4 }, { -6245, 10, -4 }, { -9883, 10, -4 }, { -16428, 10, -4 }, { 5743, 10, -4 }, { -20275, 10, -4 }, { -14506, 10, -4 }, { -7538, 10, -4 }, { 5122, 10, -4 }, { -27483, 10, -4 }, { 16643, 10, -4 }, { -13002, 10, -4 }, { -5001, 10, -4 }, { -5093, 10, -4 }, { -31655, 10, -4 }, { 17619, 10, -4 }, { 26155, 10, -4 }, { 2928, 10, -4 }, { 2887, 10, -4 }, { -12971, 10, -4 }, { 10804, 10, -4 }, { 10773, 10, -4 }, { 28155, 10, -4 }, { 3669, 10, -3 }, { 2837, 10, -4 }, { 37689, 10, -4 }, { -12936, 10, -4 }, { -5047, 10, -4 }, { -16777, 10, -4 }, { -962, 10, -4 }, { -9695, 10, -4 }, { -25394, 10, -4 }, { -11261, 10, -4 }, { -26778, 10, -4 }, { -24499, 10, -4 }, { 1307, 10, -3 }, { -36391, 10, -4 }, { -20935, 10, -4 }, { -36773, 10, -4 }, { -22945, 10, -4 }, { -3849, 10, -3 }, { 25514, 10, -4 }, { 297, 10, -3 }, { -19295, 10, -4 }, { 17046, 10, -4 }, { 16911, 10, -4 }, { 2893, 10, -3 }, { 44113, 10, -4 }, { 8924, 10, -4 }, { 45889, 10, -4 }, { -19075, 10, -4 }, { -5027, 10, -4 } }, z { { -20329, 10, -4 }, { 17203, 10, -4 }, { 10709, 10, -4 }, { 12227, 10, -4 }, { -202, 10, -4 }, { 6097, 10, -4 }, { 1637, 10, -4 }, { 13761, 10, -4 }, { 11, 10, -1 }, { 6205, 10, -4 }, { -10708, 10, -4 }, { 2022, 10, -4 }, { 1296, 10, -3 }, { 9805, 10, -4 }, { -2901, 10, -4 }, { -8798, 10, -4 }, { -11212, 10, -4 }, { 11389, 10, -4 }, { -5226, 10, -4 }, { 20068, 10, -4 }, { -13349, 10, -4 }, { 5222, 10, -4 }, { 17782, 10, -4 }, { -15095, 10, -4 }, { 7504, 10, -4 }, { -1793, 10, -3 }, { -5737, 10, -4 }, { -25909, 10, -4 }, { -28196, 10, -4 }, { 20741, 10, -4 }, { 15091, 10, -4 }, { -8799, 10, -4 }, { -2721, 10, -4 }, { 3594, 10, -4 }, { 10414, 10, -4 }, { 17568, 10, -4 }, { 3109, 10, -4 }, { -12785, 10, -4 }, { -19467, 10, -4 }, { -17745, 10, -4 }, { -6996, 10, -4 }, { -309, 10, -4 }, { 2175, 10, -3 }, { 29913, 10, -4 }, { -11998, 10, -4 }, { 366, 10, -3 }, { 25776, 10, -4 }, { -25405, 10, -4 }, { 14791, 10, -4 }, { -19944, 10, -4 }, { -8761, 10, -4 }, { -33905, 10, -4 }, { -37976, 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 "00F4E67700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 707849, 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 { 35549, 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 { "10074138 170 11670051989440852852", "10319926 262 14996546400927722473", "10369192 42 17392504455314472572", "11331351 85 17915469285791555232", "12403259 415 17531241764947050553", "13540713 4 18042132118429958874", "13590594 115 18265057938085386896", "13757389 114 17548997559329216848", "14068700 675 17917706847772979266", "14556957 393 17972628519138326142", "14848178 96 18188203333476035041", "15021287 119 18270689666427447723", "16994733 274 13984957207882524542", "21033648 144 18188485890884074853", "21033648 29 17022892463533612957", "21223535 225 18044351869688532117", "22122407 14 18190188889243221625", "22182313 1 17385722546991802201", "23559900 14 18409732876516593938", "23569914 2 14709151773550764302", "24771293 8 18272922831380303920", "3459 83 18411986836508722998", "376196 1 17756132742034997992", "44317340 157 18339642356141292029", "5081480 168 18113342985624791812", "5219985 9 18268430140848779090", "57724786 102 18187370947581917697", "5969126 39 18197498420979577462", "613672 6 18196391251214759470", "633830 44 18334852827518968723", "6523845 18 17603595106048622259", "6823239 73 16443066097125639932", "7471813 234 18273216370324367944", "9971528 1 18343295947259694586" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57868, 10, -2 }, { 142, 10, -1 }, { 382, 10, -2 }, { 234, 10, -2 }, { 26, 10, -1 }, { 238, 10, -2 }, { -98, 10, -2 }, { -674, 10, -2 }, { -566, 10, -2 }, { 925, 10, -2 }, { -64, 10, -2 }, { -301, 10, -2 }, { -4, 10, -1 }, { -85, 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 { 1271222, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3162, 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, 196, 126, 161, 74, 212, 249, 201, 137, 80, 197, 242, 203, 184, 206, 102, 238, 141, 86, 147, 215, 237, 153, 75, 235, 171, 164, 217, 136, 127, 250, 107, 163, 43, 181, 219, 97, 183, 77, 216, 135, 59, 218, 241, 240, 157, 239, 172, 121, 146, 193, 159, 245, 138, 96, 191, 103, 211, 180, 170, 198, 69, 233, 30, 120, 186, 246, 190, 248, 247, 243, 132, 173, 195, 112, 234, 221, 151, 106, 244, 140, 162, 122, 90, 199, 98, 251, 117, 111, 174, 70, 220, 208, 64, 213, 71, 114, 202, 155, 205, 236, 130, 128, 134, 81, 143, 58, 104, 189, 118, 176, 67, 178, 116, 48, 84, 229, 68, 37, 13, 200, 228, 232, 115, 101, 73, 123, 78, 91, 119, 82, 214, 5, 226, 72, 204, 125, 194, 144, 187, 85, 60, 179, 154, 156, 62, 41, 225, 148, 35, 99, 185, 110, 11, 113, 94, 145, 223, 192, 139, 222, 46, 61, 131, 76, 166, 177, 109, 65, 165, 14, 210, 25, 79, 129, 231, 66, 133, 149, 152, 52, 12, 92, 22, 42, 89, 230, 83, 87, 88, 16, 160, 54, 100, 158, 150, 95, 207, 31, 105, 19, 39, 167, 142, 18, 6, 17, 252, 24, 23, 93, 57, 63, 50, 4, 27, 47, 20, 29, 49, 169, 227, 10, 224, 8, 108, 33, 124, 56, 9, 44, 40, 7, 168, 38, 32, 209, 34, 45, 53, 175, 182, 36, 28, 51, 26, 15, 55, 188, 2, 21, 3 } } } } }, 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 -0.19", "10 -0.15", "12 0.05", "13 0.57", "14 0.09", "17 0.19", "18 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 0.05", "36 0.15", "37 0.15", "4 0.26", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "6 -0.2", "8 -0.3", "9 -0.09" } }, { 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 { "7", "1 16 hydrophobe", "1 2 acceptor", "1 3 cation", "5 3 6 8 9 10 rings", "6 12 17 18 24 25 27 rings", "6 14 15 19 20 22 23 rings", "6 15 19 21 26 28 29 rings" } } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }