PC-Compounds ::= { { id { id cid 62024462 }, 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 }, element { o, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 18, 18, 19, 20, 20, 20 }, aid2 { 9, 17, 20, 4, 5, 7, 6, 10, 9, 21, 22, 8, 11, 8, 23, 24, 12, 13, 25, 14, 26, 15, 16, 14, 27, 28, 17, 29, 18, 30, 19, 19, 31, 32, 33, 34, 35 }, order { double, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, 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 }, conformers { { x { { -801, 10, -4 }, { -5049, 10, -3 }, { 18891, 10, -4 }, { 2746, 10, -3 }, { 5274, 10, -4 }, { 39523, 10, -4 }, { 25104, 10, -4 }, { 37889, 10, -4 }, { -4436, 10, -4 }, { 25475, 10, -4 }, { 50139, 10, -4 }, { -18888, 10, -4 }, { 36147, 10, -4 }, { 48298, 10, -4 }, { -28049, 10, -4 }, { -23229, 10, -4 }, { -4155, 10, -3 }, { -36731, 10, -4 }, { -45891, 10, -4 }, { -64135, 10, -4 }, { 5327, 10, -4 }, { 2272, 10, -4 }, { 19988, 10, -4 }, { 45265, 10, -4 }, { 16049, 10, -4 }, { 59663, 10, -4 }, { 34935, 10, -4 }, { 56452, 10, -4 }, { -2485, 10, -3 }, { -16457, 10, -4 }, { -40106, 10, -4 }, { -56219, 10, -4 }, { -69832, 10, -4 }, { -68235, 10, -4 }, { -65446, 10, -4 } }, y { { 3707, 10, -4 }, { 11652, 10, -4 }, { -10572, 10, -4 }, { 39, 10, -4 }, { -11337, 10, -4 }, { -3273, 10, -4 }, { -20451, 10, -4 }, { -16228, 10, -4 }, { -3037, 10, -4 }, { 12192, 10, -4 }, { 5982, 10, -4 }, { -3119, 10, -4 }, { 21213, 10, -4 }, { 18177, 10, -4 }, { 4395, 10, -4 }, { -10711, 10, -4 }, { 4319, 10, -4 }, { -1079, 10, -3 }, { -3273, 10, -4 }, { 11115, 10, -4 }, { -7903, 10, -4 }, { -21866, 10, -4 }, { -29642, 10, -4 }, { -21862, 10, -4 }, { 14644, 10, -4 }, { 3745, 10, -4 }, { 30745, 10, -4 }, { 25353, 10, -4 }, { 10372, 10, -4 }, { -16692, 10, -4 }, { -16702, 10, -4 }, { -3788, 10, -4 }, { 17525, 10, -4 }, { 1003, 10, -4 }, { 15198, 10, -4 } }, z { { 12556, 10, -4 }, { 10227, 10, -4 }, { -452, 10, -4 }, { -2329, 10, -4 }, { -529, 10, -3 }, { 3879, 10, -4 }, { 6706, 10, -4 }, { 9534, 10, -4 }, { 2943, 10, -4 }, { -8977, 10, -4 }, { 3445, 10, -4 }, { -807, 10, -4 }, { -9282, 10, -4 }, { -3174, 10, -4 }, { 6555, 10, -4 }, { -11674, 10, -4 }, { 305, 10, -3 }, { -15178, 10, -4 }, { -7818, 10, -4 }, { 6087, 10, -4 }, { -15687, 10, -4 }, { -4943, 10, -4 }, { 9232, 10, -4 }, { 15084, 10, -4 }, { -13753, 10, -4 }, { 8164, 10, -4 }, { -14365, 10, -4 }, { -3543, 10, -4 }, { 15054, 10, -4 }, { -17686, 10, -4 }, { -23643, 10, -4 }, { -11089, 10, -4 }, { 12895, 10, -4 }, { 7038, 10, -4 }, { -3992, 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 "03B26B0E00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 55191, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 30539, 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 { "10090160 65 18334570244166603330", "10354089 29 18333455335096609344", "10498660 4 17060342932944278834", "10554248 39 17986946342106401757", "10595046 47 18410852200728175119", "10688039 33 17313103025256158317", "10912923 1 18412255147395197887", "11796584 16 16559038181920427230", "12107183 9 17762618391326920857", "12236239 1 18272649060794297190", "12403259 415 16732982003117391271", "12403814 3 18409444761641704061", "12596602 18 18261397728743434019", "12616971 3 18410849941169364335", "12633257 1 17096072710572837264", "12788726 201 17703519796042824913", "13167372 99 18337674092715033553", "13533116 47 17676770851397715627", "13583140 156 15719656753814954563", "13631057 29 18120931978221282215", "13675066 3 16298384664814300031", "13760787 5 18409724045863320775", "14251764 75 17753626924865465812", "14528608 73 18272649090648091140", "15342168 16 18115317781259152684", "1601671 61 17561084700272643633", "17844677 252 18041841705963570509", "1813 80 18124036724723488398", "18186145 218 17894630344367337970", "18785283 64 16589449672242474325", "19377110 9 18338799017716872179", "20157964 124 18334012766243895619", "20511986 3 18271791437081680293", "20645477 56 17167858686146252607", "20645477 70 18187362112855132954", "20715895 44 17908701731403881353", "21033648 144 18188200026377032604", "21033648 29 16732969938601606597", "22079108 93 17822300097800704923", "23557571 272 16200434697133819707", "23559900 14 18335137579656531226", "268830 7 18261106348997300561", "300161 21 18201715150359762817", "3004659 81 17845939524509592982", "312425 54 17022913315927130209", "3472631 163 17917433158923402477", "34797466 226 15913044382394473769", "4340502 62 17895205385260236211", "474 4 18187926231018046428", "5104073 3 18114739442786115266", "542803 24 18342174470741898287", "543358 83 18412826884830257088", "543368 44 18271522117194811149", "57724786 102 17677061255859731428", "633830 44 18412265021155980558", "8272917 22 18408325458620206430" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39487, 10, -2 }, { 1327, 10, -2 }, { 185, 10, -2 }, { 117, 10, -2 }, { 983, 10, -2 }, { 11, 10, -2 }, { 14, 10, -2 }, { 527, 10, -2 }, { -145, 10, -2 }, { -206, 10, -2 }, { 8, 10, -2 }, { 74, 10, -2 }, { -7, 10, -2 }, { -209, 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 { 866037, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2141, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 96, 85, 235, 157, 82, 278, 120, 265, 288, 17, 185, 252, 172, 271, 250, 186, 240, 244, 129, 184, 176, 61, 224, 234, 200, 116, 20, 236, 221, 194, 80, 251, 50, 94, 199, 230, 191, 195, 263, 214, 131, 205, 88, 145, 64, 164, 272, 256, 29, 134, 16, 98, 262, 259, 255, 48, 169, 287, 87, 295, 23, 99, 41, 242, 239, 44, 222, 125, 248, 238, 246, 35, 132, 30, 211, 38, 81, 141, 202, 296, 166, 196, 36, 209, 10, 24, 225, 201, 291, 78, 66, 90, 228, 227, 264, 46, 60, 52, 140, 65, 274, 162, 128, 232, 241, 276, 15, 216, 223, 249, 74, 148, 289, 160, 77, 6, 282, 226, 62, 100, 104, 73, 49, 158, 127, 9, 207, 297, 79, 298, 165, 260, 254, 7, 151, 270, 37, 149, 155, 67, 267, 27, 91, 139, 70, 115, 258, 117, 286, 144, 245, 183, 121, 18, 293, 210, 86, 26, 168, 299, 71, 43, 266, 89, 110, 152, 247, 119, 5, 179, 292, 275, 277, 229, 281, 42, 280, 58, 285, 143, 39, 21, 135, 206, 294, 257, 53, 243, 269, 212, 219, 25, 8, 109, 108, 273, 133, 59, 153, 101, 231, 233, 220, 76, 1, 47, 268, 284, 146, 126, 32, 147, 189, 180, 177, 193, 56, 218, 171, 114, 130, 68, 261, 33, 150, 217, 188, 203, 112, 163, 290, 34, 11, 122, 102, 45, 40, 137, 283, 208, 204, 167, 57, 22, 83, 175, 197, 19, 54, 136, 142, 279, 173, 253, 105, 138, 92, 181, 213, 103, 123, 93, 12, 3, 124, 156, 31, 215, 154, 113, 178, 97, 84, 95, 106, 187, 72, 55, 182, 63, 190, 159, 107, 69, 28, 118, 174, 198, 161, 75, 4, 51, 237, 170, 14, 111, 13, 192 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.57", "10 -0.15", "11 -0.15", "12 0.09", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.08", "18 -0.15", "19 -0.15", "2 -0.36", "20 0.28", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 0.05", "30 0.15", "31 0.15", "32 0.15", "4 -0.15", "5 0.32", "7 -0.3", "8 -0.15", "9 0.42" } }, { 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 { 4, 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 1 acceptor", "1 2 acceptor", "1 3 cation", "5 3 4 6 7 8 rings", "6 12 15 16 17 18 19 rings", "6 4 6 10 11 13 14 rings" } } }, count { heavy-atom 20, 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 2 } } }