PC-Compounds ::= { { id { id cid 3243223 }, 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, o, o, n, n, n, n, n, 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, 3, 4, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 15, 17, 17, 17, 18, 20, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 22, 16, 19, 5, 9, 13, 15, 16, 17, 18, 13, 18, 19, 20, 42, 10, 11, 12, 27, 28, 29, 30, 31, 32, 33, 34, 35, 14, 15, 16, 36, 19, 37, 38, 39, 21, 40, 41, 22, 23, 24, 25, 43, 26, 44, 26, 45, 46 }, order { single, double, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 32126, 10, -4 }, { -683, 10, -4 }, { 10362, 10, -4 }, { -42418, 10, -4 }, { -41212, 10, -4 }, { -7782, 10, -4 }, { -29826, 10, -4 }, { 27438, 10, -4 }, { -5476, 10, -3 }, { -60896, 10, -4 }, { -52027, 10, -4 }, { -65541, 10, -4 }, { -31258, 10, -4 }, { -22209, 10, -4 }, { -2881, 10, -3 }, { -9196, 10, -4 }, { 4766, 10, -4 }, { -18076, 10, -4 }, { 14187, 10, -4 }, { 38567, 10, -4 }, { 47635, 10, -4 }, { 45391, 10, -4 }, { 58378, 10, -4 }, { 54017, 10, -4 }, { 67004, 10, -4 }, { 64825, 10, -4 }, { -70666, 10, -4 }, { -54675, 10, -4 }, { -62357, 10, -4 }, { -45624, 10, -4 }, { -61367, 10, -4 }, { -47137, 10, -4 }, { -74716, 10, -4 }, { -68246, 10, -4 }, { -62028, 10, -4 }, { -25222, 10, -4 }, { 9159, 10, -4 }, { 3021, 10, -4 }, { -15452, 10, -4 }, { 35067, 10, -4 }, { 44269, 10, -4 }, { 29599, 10, -4 }, { 60184, 10, -4 }, { 52456, 10, -4 }, { 75414, 10, -4 }, { 7154, 10, -3 } }, y { { -11443, 10, -4 }, { -9263, 10, -4 }, { 15644, 10, -4 }, { -677, 10, -3 }, { -19434, 10, -4 }, { 11173, 10, -4 }, { 13722, 10, -4 }, { 161, 10, -2 }, { -2581, 10, -4 }, { 9141, 10, -4 }, { 1888, 10, -4 }, { -13679, 10, -4 }, { 758, 10, -4 }, { -7508, 10, -4 }, { -19809, 10, -4 }, { -2398, 10, -4 }, { 17948, 10, -4 }, { 18349, 10, -4 }, { 16283, 10, -4 }, { 15114, 10, -4 }, { 3375, 10, -4 }, { -8923, 10, -4 }, { 5188, 10, -4 }, { -19572, 10, -4 }, { -5461, 10, -4 }, { -1784, 10, -3 }, { 11983, 10, -4 }, { 18138, 10, -4 }, { 6407, 10, -4 }, { 10743, 10, -4 }, { 4431, 10, -4 }, { -609, 10, -3 }, { -10056, 10, -4 }, { -17237, 10, -4 }, { -22314, 10, -4 }, { -2903, 10, -3 }, { 13796, 10, -4 }, { 28662, 10, -4 }, { 28797, 10, -4 }, { 1534, 10, -3 }, { 24417, 10, -4 }, { 17051, 10, -4 }, { 14766, 10, -4 }, { -29283, 10, -4 }, { -4116, 10, -4 }, { -26131, 10, -4 } }, z { { 20173, 10, -4 }, { -17338, 10, -4 }, { 12494, 10, -4 }, { -3, 10, -3 }, { -4519, 10, -4 }, { -8062, 10, -4 }, { 1483, 10, -4 }, { -3266, 10, -4 }, { 6186, 10, -4 }, { -179, 10, -3 }, { 20722, 10, -4 }, { 6866, 10, -4 }, { -2064, 10, -4 }, { -8267, 10, -4 }, { -9553, 10, -4 }, { -11798, 10, -4 }, { -10895, 10, -4 }, { -1706, 10, -4 }, { 838, 10, -4 }, { 5905, 10, -4 }, { 3359, 10, -4 }, { 9421, 10, -4 }, { -5273, 10, -4 }, { 6818, 10, -4 }, { -7875, 10, -4 }, { -183, 10, -3 }, { 2297, 10, -4 }, { -1557, 10, -4 }, { -12308, 10, -4 }, { 2129, 10, -3 }, { 25873, 10, -4 }, { 26437, 10, -4 }, { 11647, 10, -4 }, { -3146, 10, -4 }, { 12639, 10, -4 }, { -13895, 10, -4 }, { -20025, 10, -4 }, { -12356, 10, -4 }, { 598, 10, -4 }, { 1628, 10, -3 }, { 471, 10, -3 }, { -13147, 10, -4 }, { -10075, 10, -4 }, { 11446, 10, -4 }, { -14615, 10, -4 }, { -386, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00317CD700000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 600728, 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 { 40715, 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 { "10299344 5 18409173208070855238", "10319926 262 16917353670687669567", "10692045 39 16056328232458406430", "10928967 22 18189596329157338578", "11524674 6 17203607090689044431", "11991303 11 17026262307495902029", "12107183 9 18273220789645235921", "12422481 6 18273217469445274215", "12592606 108 18411135857833342639", "12596602 18 17917147320391307594", "12633257 1 17775004626116412281", "13533116 47 18334859475817573908", "13551218 46 18412543214814158327", "13690498 29 18114460059643223748", "14251758 9 17775564238763907722", "14251764 18 18202285843949405949", "14251764 30 17967813842744226282", "14341114 176 18411136961101730924", "14347424 109 17632855331077885040", "14420673 8 18343023263801840366", "14466204 15 17203337697439623313", "14528608 73 10881397630295789114", "14617045 38 17822010913067917898", "14767858 380 10809345572391701641", "14840074 17 18261110772603021639", "15183329 4 18202002122799705938", "15348495 7 16415189126744354202", "15537594 2 18260261958511582450", "1813 80 17530679922589238140", "19438510 23 14691472533525842443", "1979834 28 17203612554372838934", "20157964 124 9583525317513980916", "20554085 129 16486979466954049751", "20715895 44 10735879474004552154", "21033648 29 14908189646049897744", "21267235 1 18410859846012425188", "21315763 76 11167940255830190466", "22950370 63 18409445891117772012", "235170 7 15285629955353154094", "23522609 53 18194152726601738468", "23559900 14 18270671086336219113", "23569917 315 18272373126948852839", "2838139 119 10952054433160600107", "3117164 225 18059852925875441529", "312425 54 18060415850280767842", "345986 75 18270388404863562928", "3472631 163 9799690407240915944", "34797466 226 13551195459566326778", "351380 3 18334292072072237330", "3737641 26 18116146680436826178", "4073 2 18192149519879325816", "4325135 7 11097848605646147705", "439807 62 17822006455086887418", "44880168 125 17632290130503942614", "46194498 28 16515686676141242644", "465052 167 18411984659192438708", "474 4 11671782702004770628", "474113 269 18194400216541472331", "5104073 3 17916868052959156673", "513202 73 18187366476341373997", "5207 217 11241973685074150572", "54039377 194 18265897961560451942", "57724786 102 15410315763738363864", "999808 66 18041010530765057963" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50029, 10, -2 }, { 1812, 10, -2 }, { 219, 10, -2 }, { 144, 10, -2 }, { 474, 10, -2 }, { 0, 10, 0 }, { -4, 10, -1 }, { 757, 10, -2 }, { -291, 10, -2 }, { 65, 10, -2 }, { 8, 10, -2 }, { -27, 10, -2 }, { 3, 10, -1 }, { -54, 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 { 1065234, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 28, 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 { 5, 52, 124, 108, 101, 186, 4, 34, 187, 201, 235, 177, 200, 182, 35, 130, 77, 175, 193, 69, 58, 82, 99, 133, 174, 71, 122, 20, 204, 159, 167, 78, 220, 59, 194, 148, 40, 44, 56, 136, 46, 247, 57, 244, 242, 229, 255, 173, 138, 93, 210, 41, 179, 100, 7, 126, 170, 150, 145, 178, 37, 225, 3, 88, 83, 1, 245, 50, 27, 165, 232, 36, 72, 218, 9, 199, 223, 106, 140, 168, 158, 32, 73, 219, 48, 141, 254, 21, 241, 213, 243, 38, 31, 155, 146, 118, 26, 249, 113, 176, 84, 125, 163, 226, 132, 236, 185, 160, 198, 92, 147, 134, 237, 189, 256, 30, 149, 109, 25, 164, 154, 66, 240, 212, 116, 162, 102, 6, 105, 85, 131, 90, 161, 53, 250, 64, 127, 137, 29, 203, 227, 74, 228, 18, 115, 96, 24, 221, 234, 209, 54, 230, 19, 65, 251, 112, 196, 202, 197, 94, 157, 47, 121, 239, 169, 152, 75, 11, 42, 15, 60, 238, 208, 233, 139, 49, 171, 206, 188, 252, 16, 95, 68, 172, 111, 253, 156, 207, 39, 79, 22, 195, 129, 70, 117, 86, 246, 13, 98, 51, 87, 17, 192, 103, 61, 142, 190, 12, 248, 55, 2, 107, 10, 80, 28, 14, 214, 217, 153, 215, 63, 144, 181, 211, 89, 43, 104, 231, 119, 81, 166, 216, 222, 205, 45, 114, 110, 128, 224, 191, 8, 183, 120, 180, 91, 97, 123, 184, 33, 76, 143, 135, 67, 62, 151, 23 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.18", "13 -0.03", "14 -0.09", "15 0.14", "16 0.72", "17 0.36", "18 0.45", "19 0.57", "2 -0.57", "20 0.44", "21 -0.14", "22 0.18", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "3 -0.57", "36 0.15", "39 0.06", "4 0.31", "42 0.37", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.71", "6 -0.42", "7 -0.58", "8 -0.73", "9 0.26" } }, { 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 { 6, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 5 acceptor", "1 8 donor", "4 9 10 11 12 hydrophobe", "5 4 5 13 14 15 rings", "6 21 22 23 24 25 26 rings", "6 6 7 13 14 16 18 rings" } } }, count { heavy-atom 26, 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 } } }