PC-Compounds ::= { { id { id cid 56190673 }, 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 }, element { f, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24, 24, 25, 26, 27, 27, 27 }, aid2 { 25, 21, 27, 17, 6, 7, 10, 8, 17, 35, 9, 28, 29, 8, 11, 12, 14, 15, 30, 31, 32, 13, 33, 16, 34, 16, 36, 19, 37, 20, 38, 39, 18, 21, 23, 22, 40, 22, 41, 24, 42, 25, 43, 26, 44, 26, 45, 46, 47, 48 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, 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, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, conformers { { x { { -48375, 10, -4 }, { -19356, 10, -4 }, { -9348, 10, -4 }, { 2323, 10, -3 }, { 216, 10, -3 }, { 29108, 10, -4 }, { 25916, 10, -4 }, { 1562, 10, -3 }, { 20279, 10, -4 }, { 1451, 10, -3 }, { 39096, 10, -4 }, { 18505, 10, -4 }, { 41982, 10, -4 }, { 10409, 10, -4 }, { 21964, 10, -4 }, { 31685, 10, -4 }, { -9261, 10, -4 }, { -21814, 10, -4 }, { 2221, 10, -4 }, { 13775, 10, -4 }, { -26454, 10, -4 }, { 3903, 10, -4 }, { -2922, 10, -3 }, { -38497, 10, -4 }, { -41264, 10, -4 }, { -45904, 10, -4 }, { -24872, 10, -4 }, { 30558, 10, -4 }, { 39166, 10, -4 }, { 19565, 10, -4 }, { 5315, 10, -4 }, { 11789, 10, -4 }, { 4724, 10, -3 }, { 11159, 10, -4 }, { 724, 10, -4 }, { 5224, 10, -3 }, { 8992, 10, -4 }, { 29617, 10, -4 }, { 33946, 10, -4 }, { -5467, 10, -4 }, { 15082, 10, -4 }, { -2476, 10, -4 }, { -25713, 10, -4 }, { -42731, 10, -4 }, { -55282, 10, -4 }, { -17933, 10, -4 }, { -25518, 10, -4 }, { -34456, 10, -4 } }, y { { -11739, 10, -4 }, { 17398, 10, -4 }, { 22799, 10, -4 }, { -396, 10, -4 }, { 106, 10, -2 }, { -13613, 10, -4 }, { 9142, 10, -4 }, { 14525, 10, -4 }, { -22906, 10, -4 }, { 2922, 10, -4 }, { 13155, 10, -4 }, { 23922, 10, -4 }, { 22552, 10, -4 }, { -30314, 10, -4 }, { -2412, 10, -3 }, { 27935, 10, -4 }, { 14731, 10, -4 }, { 8687, 10, -4 }, { -38938, 10, -4 }, { -32742, 10, -4 }, { 10216, 10, -4 }, { -40149, 10, -4 }, { 1272, 10, -4 }, { 4331, 10, -4 }, { -4612, 10, -4 }, { -3081, 10, -4 }, { 18424, 10, -4 }, { -17651, 10, -4 }, { -13453, 10, -4 }, { 81, 10, -3 }, { -3011, 10, -4 }, { 13538, 10, -4 }, { 9155, 10, -4 }, { 28626, 10, -4 }, { 3491, 10, -4 }, { 257, 10, -2 }, { -29467, 10, -4 }, { -18408, 10, -4 }, { 35267, 10, -4 }, { -44703, 10, -4 }, { -33683, 10, -4 }, { -46857, 10, -4 }, { -29, 10, -4 }, { 5074, 10, -4 }, { -7671, 10, -4 }, { 24469, 10, -4 }, { 8642, 10, -4 }, { 23728, 10, -4 } }, z { { -18802, 10, -4 }, { 176, 10, -2 }, { -18279, 10, -4 }, { 139, 10, -2 }, { -1866, 10, -4 }, { 13214, 10, -4 }, { 3828, 10, -4 }, { -3891, 10, -4 }, { 5354, 10, -4 }, { 24976, 10, -4 }, { 165, 10, -3 }, { -13787, 10, -4 }, { -8245, 10, -4 }, { 11855, 10, -4 }, { -844, 10, -3 }, { -15965, 10, -4 }, { -8851, 10, -4 }, { -4619, 10, -4 }, { 4561, 10, -4 }, { -15734, 10, -4 }, { 8448, 10, -4 }, { -9233, 10, -4 }, { -13825, 10, -4 }, { 12307, 10, -4 }, { -9966, 10, -4 }, { 31, 10, -2 }, { 30711, 10, -4 }, { 23323, 10, -4 }, { 8827, 10, -4 }, { 34466, 10, -4 }, { 24744, 10, -4 }, { 25149, 10, -4 }, { 7636, 10, -4 }, { -20152, 10, -4 }, { 5229, 10, -4 }, { -9923, 10, -4 }, { 22596, 10, -4 }, { -13627, 10, -4 }, { -23655, 10, -4 }, { 962, 10, -3 }, { -26474, 10, -4 }, { -14913, 10, -4 }, { -24031, 10, -4 }, { 22263, 10, -4 }, { 609, 10, -3 }, { 36646, 10, -4 }, { 35598, 10, -4 }, { 30666, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "035966D100000012" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1109038, 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 { 35522, 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 { "104564 63 17615691069472845902", "11112662 9 18337398265429854852", "11421498 54 18202012014025421856", "11488393 25 18191311481692449058", "12156800 1 17178888033118527798", "12363563 72 17677606449974563377", "12553582 1 17903365800983232218", "12596599 1 17769932385809734307", "12788726 201 17183631434324465060", "133893 2 18338242539777791411", "14747281 78 17168706315427962909", "15635459 17 17821733805761509377", "17138139 8 17696167572484182759", "17974551 9 15620854372808395563", "18981168 100 11455299823114883653", "20645477 70 17967524692687292245", "21315764 371 17844513599640844851", "21421861 104 18268724817969414625", "238 59 18186795872565917946", "25222932 49 17241331420748595843", "35225 105 17911809285801472439", "463206 1 18057299869189075183", "6287921 2 18129665188416046799", "6438718 38 17832722535897595142", "6669772 16 18260838133433907102", "7097593 13 17771069289358992281" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52667, 10, -2 }, { 767, 10, -2 }, { 462, 10, -2 }, { 229, 10, -2 }, { 618, 10, -2 }, { 492, 10, -2 }, { 111, 10, -2 }, { -299, 10, -2 }, { -92, 10, -2 }, { -386, 10, -2 }, { -135, 10, -2 }, { 98, 10, -2 }, { -72, 10, -2 }, { -189, 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 { 1137352, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2896, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 18, 111, 125, 188, 86, 97, 133, 122, 189, 109, 150, 32, 73, 118, 138, 137, 135, 36, 187, 163, 185, 129, 177, 173, 71, 194, 196, 89, 76, 54, 104, 55, 176, 33, 174, 146, 56, 27, 119, 98, 101, 123, 126, 168, 184, 144, 90, 183, 3, 19, 30, 132, 103, 166, 93, 65, 149, 136, 107, 92, 167, 8, 170, 161, 88, 180, 182, 106, 45, 77, 141, 63, 175, 128, 74, 96, 26, 44, 64, 112, 192, 160, 139, 69, 178, 186, 79, 52, 127, 198, 31, 102, 53, 114, 87, 171, 105, 50, 84, 159, 108, 59, 162, 116, 145, 48, 131, 158, 195, 147, 28, 13, 99, 130, 47, 21, 83, 121, 191, 46, 43, 115, 85, 57, 143, 193, 17, 164, 82, 81, 34, 1, 113, 179, 58, 91, 154, 11, 120, 23, 153, 41, 78, 152, 172, 117, 2, 181, 110, 60, 5, 148, 38, 10, 12, 16, 134, 51, 165, 24, 42, 49, 100, 6, 9, 190, 20, 140, 67, 61, 157, 124, 142, 14, 197, 40, 156, 62, 95, 4, 151, 75, 66, 29, 72, 25, 169, 39, 94, 7, 155, 35, 70, 80, 15, 68, 22, 37 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.19", "10 0.37", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.54", "18 0.09", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.08", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.19", "26 -0.15", "27 0.28", "3 -0.57", "33 0.15", "34 0.15", "35 0.37", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.84", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "5 -0.55", "6 0.51", "7 0.1", "8 0.12", "9 -0.14" } }, { 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 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 donor", "6 18 21 23 24 25 26 rings", "6 7 8 11 12 13 16 rings", "6 9 14 15 19 20 22 rings" } } }, count { heavy-atom 27, 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 } } }