PC-Compounds ::= { { id { id cid 63095921 }, 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 }, element { s, o, o, n, n, 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, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 10, 10, 10, 11, 11, 12, 12, 13, 14, 15, 16, 16, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20 }, aid2 { 9, 17, 13, 19, 14, 20, 6, 7, 24, 9, 16, 9, 10, 21, 8, 22, 23, 11, 12, 25, 26, 27, 13, 28, 15, 29, 14, 15, 30, 17, 18, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 4, top 9, bottom 10, below 21, parity any, 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 }, conformers { { x { { -40463, 10, -4 }, { 45488, 10, -4 }, { 47929, 10, -4 }, { -10413, 10, -4 }, { -37077, 10, -4 }, { -23519, 10, -4 }, { -3044, 10, -4 }, { 10439, 10, -4 }, { -33402, 10, -4 }, { -28427, 10, -4 }, { 21827, 10, -4 }, { 11664, 10, -4 }, { 3444, 10, -3 }, { 35665, 10, -4 }, { 24277, 10, -4 }, { -46151, 10, -4 }, { -49227, 10, -4 }, { -51678, 10, -4 }, { 43361, 10, -4 }, { 48311, 10, -4 }, { -22631, 10, -4 }, { -8546, 10, -4 }, { -2006, 10, -4 }, { -5026, 10, -4 }, { -38263, 10, -4 }, { -21547, 10, -4 }, { -2942, 10, -3 }, { 20279, 10, -4 }, { 2858, 10, -4 }, { 24465, 10, -4 }, { -55973, 10, -4 }, { -58527, 10, -4 }, { -43638, 10, -4 }, { -5717, 10, -3 }, { 53204, 10, -4 }, { 38924, 10, -4 }, { 37608, 10, -4 }, { 58831, 10, -4 }, { 43195, 10, -4 }, { 44539, 10, -4 } }, y { { 7739, 10, -4 }, { 12956, 10, -4 }, { -14407, 10, -4 }, { 10001, 10, -4 }, { -5159, 10, -4 }, { 15861, 10, -4 }, { 8705, 10, -4 }, { 2627, 10, -4 }, { 5564, 10, -4 }, { 22578, 10, -4 }, { 10676, 10, -4 }, { -11105, 10, -4 }, { 4992, 10, -4 }, { -8742, 10, -4 }, { -1679, 10, -3 }, { -12254, 10, -4 }, { -6835, 10, -4 }, { -2478, 10, -3 }, { 26886, 10, -4 }, { -28511, 10, -4 }, { 24035, 10, -4 }, { 2417, 10, -4 }, { 18521, 10, -4 }, { 15983, 10, -4 }, { 27164, 10, -4 }, { 3047, 10, -3 }, { 15366, 10, -4 }, { 21286, 10, -4 }, { -17473, 10, -4 }, { -27517, 10, -4 }, { -10579, 10, -4 }, { -22576, 10, -4 }, { -31151, 10, -4 }, { -30466, 10, -4 }, { 31684, 10, -4 }, { 28789, 10, -4 }, { 31433, 10, -4 }, { -31305, 10, -4 }, { -3135, 10, -3 }, { -33992, 10, -4 } }, z { { 1537, 10, -3 }, { 205, 10, -3 }, { -2176, 10, -4 }, { -7528, 10, -4 }, { -6776, 10, -4 }, { -5224, 10, -4 }, { 5054, 10, -4 }, { 3138, 10, -4 }, { -119, 10, -4 }, { -18069, 10, -4 }, { 3465, 10, -4 }, { 1026, 10, -4 }, { 1684, 10, -4 }, { -428, 10, -4 }, { -757, 10, -4 }, { 848, 10, -4 }, { 13151, 10, -4 }, { -4686, 10, -4 }, { 4256, 10, -4 }, { -4279, 10, -4 }, { 2073, 10, -4 }, { 1217, 10, -3 }, { 9863, 10, -4 }, { -138, 10, -2 }, { -16534, 10, -4 }, { -21307, 10, -4 }, { -26267, 10, -4 }, { 5112, 10, -4 }, { 757, 10, -4 }, { -2347, 10, -4 }, { 20721, 10, -4 }, { -12934, 10, -4 }, { -8505, 10, -4 }, { 2886, 10, -4 }, { 4241, 10, -4 }, { 14089, 10, -4 }, { -3881, 10, -4 }, { -5477, 10, -4 }, { -13538, 10, -4 }, { 4422, 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 "03C2C47100000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 530091, 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 { 35526, 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 { "10680689 15 18041001687648986381", "11370993 144 18341338790766263769", "11405975 8 18263358084138933481", "11552529 35 17702659016241316927", "12107183 9 17913222957423255617", "12403259 226 18263640680719208740", "12403259 415 18260548888112622140", "12596602 18 17417540227688295193", "12623949 98 18271539674805119447", "12730499 353 18339930424056475368", "12916754 54 18411982442535750057", "13103583 49 17632311072737687995", "13167823 11 18344148085487067387", "13544653 18 18334580165820560193", "13911882 115 18335709398263257306", "13955234 65 18343579668857767880", "14341114 176 18342184362405145529", "14341114 328 17560534966455760571", "14350574 20 18337680724228551174", "14787075 74 18264207074613954921", "15196674 1 18412544318884542827", "15880784 105 18341899601704600563", "15961568 22 17313107505524324292", "17349148 13 15864076459367122657", "17780758 139 17845653642827657075", "17844677 252 18340774753658849008", "1813 80 17749116612377498605", "19141452 34 18410579470816445537", "20281475 54 18343864415908461145", "21065198 48 18131638898082246433", "21065198 57 18265894661848779109", "21065201 7 17603862243928756456", "21673915 165 18340205301436099899", "221490 88 18410292463404879934", "22393880 68 18041835095660911006", "22950370 63 18272094898111874481", "23402539 116 16660933153785676958", "23557571 272 17676770851429461533", "23559900 14 18265884766439015664", "23598288 3 17703790254613413649", "2871803 45 18187356636850711395", "3268164 11 17022899021864252213", "4325135 7 18339924921375174644", "5104073 3 18343017766016446008", "5281201 14 18334577910894236308", "6913067 236 18115575092808189697", "7495541 125 18336267847629009366", "77779 3 18413389817377163769", "9709674 26 18261115192108168331" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39374, 10, -2 }, { 1307, 10, -2 }, { 284, 10, -2 }, { 113, 10, -2 }, { 54, 10, -2 }, { 51, 10, -2 }, { -5, 10, -2 }, { 513, 10, -2 }, { 99, 10, -2 }, { -181, 10, -2 }, { -66, 10, -2 }, { 155, 10, -2 }, { -48, 10, -2 }, { 102, 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 { 805542, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2316, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 12, 159, 149, 156, 88, 51, 199, 235, 85, 134, 182, 141, 144, 105, 8, 197, 214, 135, 80, 136, 53, 241, 5, 33, 228, 201, 90, 209, 186, 110, 188, 74, 35, 181, 130, 153, 148, 68, 73, 217, 106, 46, 119, 25, 208, 133, 211, 34, 226, 43, 57, 121, 9, 234, 107, 59, 103, 26, 63, 64, 49, 145, 89, 78, 168, 229, 38, 198, 15, 158, 142, 183, 69, 108, 172, 140, 32, 61, 237, 165, 127, 40, 216, 223, 22, 37, 220, 215, 221, 114, 187, 13, 75, 58, 200, 23, 174, 82, 146, 152, 86, 99, 178, 62, 150, 50, 132, 137, 60, 104, 92, 14, 98, 54, 4, 56, 238, 196, 100, 55, 101, 41, 169, 224, 167, 29, 10, 76, 206, 143, 39, 166, 128, 124, 48, 20, 227, 147, 67, 28, 81, 47, 122, 118, 21, 151, 170, 204, 176, 24, 225, 240, 230, 175, 194, 233, 79, 18, 19, 213, 192, 30, 42, 126, 109, 115, 36, 27, 52, 45, 113, 163, 177, 202, 116, 17, 139, 11, 7, 44, 179, 190, 95, 120, 219, 65, 231, 117, 96, 207, 193, 232, 173, 77, 123, 112, 131, 71, 102, 70, 222, 160, 157, 161, 154, 162, 239, 91, 16, 66, 138, 155, 195, 72, 6, 171, 97, 189, 129, 111, 184, 236, 1, 212, 218, 87, 3, 164, 31, 191, 205, 185, 210, 94, 93, 180, 84, 125, 83, 203 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.08", "11 -0.15", "12 -0.15", "13 0.08", "14 0.08", "15 -0.15", "16 0.05", "17 -0.11", "18 0.18", "19 0.28", "2 -0.36", "20 0.28", "24 0.36", "28 0.15", "29 0.15", "3 -0.36", "30 0.15", "31 0.15", "4 -0.9", "5 -0.57", "6 0.45", "7 0.41", "8 -0.14", "9 0.2" } }, { 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "1 5 acceptor", "5 1 5 9 16 17 rings", "6 8 11 12 13 14 15 rings" } } }, count { heavy-atom 20, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }