PC-Compounds ::= { { id { id cid 43738488 }, 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 }, element { o, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 17, 17, 18, 18, 19 }, aid2 { 16, 5, 6, 21, 8, 18, 16, 35, 36, 8, 9, 20, 7, 11, 10, 12, 13, 22, 23, 24, 16, 25, 26, 14, 27, 15, 28, 17, 29, 15, 30, 31, 19, 32, 19, 33, 34 }, order { double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 5, above 2, top 8, bottom 9, below 20, 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 }, conformers { { x { { 38783, 10, -4 }, { 185, 10, -3 }, { -21445, 10, -4 }, { 34393, 10, -4 }, { -10097, 10, -4 }, { 7956, 10, -4 }, { 1962, 10, -3 }, { -22182, 10, -4 }, { -10791, 10, -4 }, { 26022, 10, -4 }, { 2178, 10, -4 }, { 25507, 10, -4 }, { -33177, 10, -4 }, { 8064, 10, -4 }, { 19728, 10, -4 }, { 33728, 10, -4 }, { -44122, 10, -4 }, { -32274, 10, -4 }, { -43742, 10, -4 }, { -966, 10, -3 }, { 5761, 10, -4 }, { -19646, 10, -4 }, { -11327, 10, -4 }, { -1934, 10, -4 }, { 1852, 10, -3 }, { 33215, 10, -4 }, { -6875, 10, -4 }, { 34609, 10, -4 }, { -33389, 10, -4 }, { 357, 10, -3 }, { 24313, 10, -4 }, { -52933, 10, -4 }, { -31471, 10, -4 }, { -52157, 10, -4 }, { 30194, 10, -4 }, { 39236, 10, -4 } }, y { { 10397, 10, -4 }, { 7585, 10, -4 }, { 6586, 10, -4 }, { 27024, 10, -4 }, { 9744, 10, -4 }, { -5091, 10, -4 }, { -6708, 10, -4 }, { 5261, 10, -4 }, { 24412, 10, -4 }, { 4878, 10, -4 }, { -16071, 10, -4 }, { -19305, 10, -4 }, { 14, 10, -3 }, { -2867, 10, -3 }, { -30286, 10, -4 }, { 1407, 10, -3 }, { -3876, 10, -4 }, { 2577, 10, -4 }, { -2666, 10, -4 }, { 422, 10, -3 }, { 15337, 10, -4 }, { 26334, 10, -4 }, { 31041, 10, -4 }, { 27261, 10, -4 }, { 10489, 10, -4 }, { 1329, 10, -4 }, { -15515, 10, -4 }, { -20738, 10, -4 }, { -752, 10, -4 }, { -37228, 10, -4 }, { -40095, 10, -4 }, { -7938, 10, -4 }, { 3725, 10, -4 }, { -5733, 10, -4 }, { 29874, 10, -4 }, { 34216, 10, -4 } }, z { { -787, 10, -3 }, { -3598, 10, -4 }, { 10227, 10, -4 }, { 7375, 10, -4 }, { -1114, 10, -3 }, { -2388, 10, -4 }, { 5088, 10, -4 }, { -3206, 10, -4 }, { -15338, 10, -4 }, { 12016, 10, -4 }, { -8761, 10, -4 }, { 619, 10, -3 }, { -9905, 10, -4 }, { -7657, 10, -4 }, { -182, 10, -4 }, { 2698, 10, -4 }, { -2328, 10, -4 }, { 17259, 10, -4 }, { 1152, 10, -3 }, { -20612, 10, -4 }, { 1611, 10, -4 }, { -21495, 10, -4 }, { -6621, 10, -4 }, { -21127, 10, -4 }, { 17721, 10, -4 }, { 19519, 10, -4 }, { -14693, 10, -4 }, { 11954, 10, -4 }, { -20713, 10, -4 }, { -1261, 10, -3 }, { 673, 10, -4 }, { -7204, 10, -4 }, { 28018, 10, -4 }, { 17625, 10, -4 }, { 16164, 10, -4 }, { 2106, 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 "029B657800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 602592, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 3552, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10165383 225 18341055232772937360", "10366900 7 18113624443421847314", "10493431 412 18124309669240748456", "11471102 22 18337667499417715235", "11582403 64 16165450406118156188", "12363563 72 17676498207279817059", "12390115 104 17981051031093591384", "12633257 1 17979643338070865025", "13296908 3 17894915075266596235", "14223421 5 18261671454765926125", "14252887 29 18114475500029183393", "14289901 80 18271802389706922585", "14787075 74 17485354905355264647", "15309172 13 18411977005049163436", "15375358 24 17895187792994732071", "15375462 6 18261949657093400508", "17834072 14 17676482839828640653", "1813 80 17414166702903553518", "18981168 100 13757494583970254289", "204376 136 18267303308095230632", "20600515 1 16732986435819280469", "20645477 70 18337095766715083903", "20681677 76 18190447269119594693", "21069387 34 11674876684390719440", "21524375 3 18411412951827275738", "2255824 54 18272654493854482822", "23557571 272 17385722448598049069", "23559900 14 17168418255997211754", "2637199 183 17988935495689396740", "2748010 2 18117546341141955916", "31174 14 18338798896919542066", "3797600 57 17346597504033993523", "458136 41 18341902891533549798", "49207404 50 18333725823415199112", "5283173 99 17532354393373820453", "6049 1 18117278047324787956", "633830 44 17846504767595676940", "6442390 28 18268153248053728890", "7097593 13 17413880825447947691", "81228 2 17689419912721425338", "9709674 26 18046051680125311421", "9882013 296 18408323302303582617" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 3702, 10, -1 }, { 75, 10, -1 }, { 288, 10, -2 }, { 14, 10, -1 }, { 404, 10, -2 }, { 75, 10, -2 }, { 17, 10, -2 }, { -138, 10, -2 }, { 217, 10, -2 }, { -335, 10, -2 }, { -66, 10, -2 }, { 84, 10, -2 }, { -34, 10, -2 }, { 61, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 783854, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2058, 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, 149, 41, 151, 208, 53, 111, 235, 244, 238, 215, 152, 224, 116, 194, 172, 234, 129, 132, 104, 150, 20, 196, 222, 227, 240, 219, 143, 59, 203, 33, 23, 13, 131, 26, 160, 179, 198, 141, 221, 168, 192, 225, 25, 142, 27, 146, 200, 232, 86, 130, 201, 42, 226, 243, 121, 170, 15, 207, 47, 176, 114, 239, 210, 157, 14, 97, 96, 197, 233, 75, 106, 184, 115, 155, 74, 110, 119, 144, 139, 32, 241, 83, 95, 65, 44, 158, 120, 133, 113, 154, 99, 242, 193, 188, 164, 30, 231, 81, 37, 162, 138, 7, 92, 182, 183, 38, 216, 125, 100, 223, 77, 73, 213, 230, 91, 69, 163, 134, 3, 29, 173, 218, 140, 52, 186, 206, 178, 202, 19, 153, 161, 36, 245, 50, 237, 165, 5, 167, 49, 189, 180, 79, 67, 87, 72, 209, 136, 108, 217, 90, 85, 199, 2, 24, 43, 21, 159, 124, 45, 80, 17, 60, 185, 187, 148, 105, 4, 190, 64, 10, 22, 212, 195, 56, 55, 8, 171, 174, 175, 109, 229, 12, 98, 112, 211, 82, 107, 135, 220, 62, 35, 123, 84, 9, 127, 57, 177, 70, 101, 58, 156, 93, 6, 147, 61, 34, 78, 118, 11, 126, 137, 68, 46, 128, 169, 145, 71, 103, 31, 48, 204, 18, 205, 63, 76, 88, 191, 236, 51, 166, 16, 122, 28, 102, 39, 66, 228, 54, 117, 40, 89, 214, 181, 94 } } } } }, 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 0.2", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.57", "17 -0.15", "18 0.16", "19 -0.15", "2 -0.87", "21 0.4", "27 0.15", "28 0.15", "29 0.15", "3 -0.62", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.37", "36 0.37", "4 -0.8", "5 0.51", "6 0.1", "7 -0.14", "8 0.17" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 5, 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 1 acceptor", "1 2 cation", "1 2 donor", "1 3 acceptor", "1 4 donor", "6 3 8 13 17 18 19 rings", "6 6 7 11 12 14 15 rings" } } }, count { heavy-atom 19, 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 2 } } }