PC-Compounds ::= { { id { id cid 3241096 }, 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 }, element { s, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 12, 14, 14, 14, 15, 16, 16, 17, 17, 18 }, aid2 { 15, 18, 4, 11, 13, 12, 13, 14, 27, 7, 8, 19, 20, 9, 21, 22, 10, 23, 24, 11, 25, 26, 11, 12, 13, 15, 28, 29, 16, 17, 30, 18, 31, 32 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { 41506, 10, -4 }, { -2406, 10, -3 }, { 3626, 10, -4 }, { -10996, 10, -4 }, { 13068, 10, -4 }, { -41535, 10, -4 }, { -47701, 10, -4 }, { -26129, 10, -4 }, { -44447, 10, -4 }, { -21963, 10, -4 }, { -30338, 10, -4 }, { -10008, 10, -4 }, { 2336, 10, -4 }, { 26165, 10, -4 }, { 34944, 10, -4 }, { 38734, 10, -4 }, { 47237, 10, -4 }, { 49559, 10, -4 }, { -44304, 10, -4 }, { -4583, 10, -3 }, { -58571, 10, -4 }, { -43833, 10, -4 }, { -21682, 10, -4 }, { -22592, 10, -4 }, { -50889, 10, -4 }, { -46396, 10, -4 }, { 11613, 10, -4 }, { 25125, 10, -4 }, { 30258, 10, -4 }, { 35638, 10, -4 }, { 5144, 10, -3 }, { 556, 10, -2 } }, y { { -1456, 10, -3 }, { 19916, 10, -4 }, { -13896, 10, -4 }, { 17621, 10, -4 }, { 723, 10, -3 }, { -17551, 10, -4 }, { -7567, 10, -4 }, { -16452, 10, -4 }, { 7133, 10, -4 }, { -2242, 10, -4 }, { 7997, 10, -4 }, { 4323, 10, -4 }, { -1482, 10, -4 }, { 2908, 10, -4 }, { 914, 10, -4 }, { 10172, 10, -4 }, { 4462, 10, -4 }, { -8925, 10, -4 }, { -27794, 10, -4 }, { -15625, 10, -4 }, { -8895, 10, -4 }, { -9877, 10, -4 }, { -21274, 10, -4 }, { -21802, 10, -4 }, { 10493, 10, -4 }, { 1354, 10, -3 }, { 17205, 10, -4 }, { -6157, 10, -4 }, { 10793, 10, -4 }, { 20544, 10, -4 }, { 9898, 10, -4 }, { -15667, 10, -4 } }, z { { 665, 10, -4 }, { -169, 10, -3 }, { 9706, 10, -4 }, { 2674, 10, -4 }, { 11208, 10, -4 }, { -407, 10, -4 }, { -10478, 10, -4 }, { 411, 10, -4 }, { -7041, 10, -4 }, { 749, 10, -4 }, { -2808, 10, -4 }, { 4044, 10, -4 }, { 8483, 10, -4 }, { 15529, 10, -4 }, { 3655, 10, -4 }, { -572, 10, -3 }, { -15624, 10, -4 }, { -13357, 10, -4 }, { -3151, 10, -4 }, { 9511, 10, -4 }, { -10881, 10, -4 }, { -2049, 10, -3 }, { -8376, 10, -4 }, { 9288, 10, -4 }, { 1162, 10, -4 }, { -157, 10, -2 }, { 9912, 10, -4 }, { 21587, 10, -4 }, { 21935, 10, -4 }, { -5577, 10, -4 }, { -23985, 10, -4 }, { -19264, 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 "0031748800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 168574, 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 { 30538, 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 { "10498660 4 18113333111463641180", "11128504 68 17967534588249380374", "11543360 7 18260552238197279216", "12186901 62 18411416198537409693", "12363563 72 16845579695163208144", "12390115 104 18127975201223107081", "12616971 3 17023173899365007760", "12670546 177 18260548922318983694", "12707595 3 17203326711166091066", "12892183 10 10447929472932911900", "13675066 3 13110969720786878802", "1420 369 14979960259374218828", "14251732 14 18262809586845350095", "14251757 5 17824833479428233091", "14251758 9 14189310226553209811", "14252887 29 16056874724550823250", "14420673 8 10662728956893352260", "14528608 73 17167860884974180062", "17870717 6 18342742909964250095", "17959699 21 16515953788225218469", "1813 80 14979964678911559768", "193927 3 16559042575439530262", "200 152 16773796987152666810", "20325693 3 18408608050256362799", "20432913 95 15554448496238586998", "204376 136 14490191617658808288", "20645477 70 17060334137294394064", "20871999 31 18409452487681175440", "21065199 12 9079115553388096804", "212916 134 8646777681209664021", "21637258 2 15984809472575618335", "22094290 60 18412825789402697553", "2215653 11 17988917864927917685", "22926399 37 16225766319793439445", "23175994 123 17060617819889654689", "23366157 5 17606950690608575379", "23503953 91 10087638183071071566", "23557571 272 18201727210596639053", "23559900 14 18341607148691397200", "3004659 81 18336263445356453498", "3323516 105 18060700593675024686", "351380 3 14692579805979991804", "42 15 12391516390469674482", "4259306 186 17917707998138321463", "474 4 16370732556076698236", "4990 188 18343861113152392088", "5281201 14 18131069359464772880", "543368 44 17240769531266701565", "57096353 35 18114170952150697643", "5924683 9 8213846055968287641", "960060 61 18342177773925164086" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 35258, 10, -2 }, { 1166, 10, -2 }, { 173, 10, -2 }, { 126, 10, -2 }, { 318, 10, -2 }, { 11, 10, -2 }, { 6, 10, -2 }, { 241, 10, -2 }, { 537, 10, -2 }, { -96, 10, -2 }, { 2, 10, -2 }, { 124, 10, -2 }, { -1, 10, -2 }, { 9, 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 { 743622, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1997, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 27, 56, 58, 41, 5, 38, 13, 39, 67, 48, 7, 54, 25, 42, 30, 22, 49, 44, 47, 45, 53, 60, 20, 35, 9, 63, 66, 11, 43, 4, 50, 2, 40, 19, 46, 14, 59, 57, 52, 3, 37, 32, 18, 29, 62, 24, 51, 33, 6, 61, 65, 17, 8, 15, 36, 26, 10, 64, 31, 16, 12, 55, 23, 34, 21, 28 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.08", "10 -0.18", "11 -0.04", "12 0.2", "13 0.72", "14 0.48", "15 -0.14", "16 -0.15", "17 -0.15", "18 -0.11", "2 -0.02", "27 0.37", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "4 -0.41", "5 -0.73", "8 0.18", "9 0.18" } }, { 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 { 48, 10, -1 } }, { 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 3 acceptor", "1 4 acceptor", "1 5 donor", "5 1 15 16 17 18 rings", "5 2 4 10 11 12 rings", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 18, 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 } } }