PC-Compounds ::= { { id { id cid 67711108 }, 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 }, element { cl, cl, cl, p, o, o, o, o, 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, 2, 3, 4, 4, 4, 4, 5, 6, 7, 9, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 20, 20 }, aid2 { 13, 15, 19, 5, 6, 7, 8, 10, 11, 12, 10, 13, 14, 20, 15, 21, 22, 16, 23, 24, 17, 18, 25, 26, 27, 28, 29, 30, 19, 31, 19, 32, 33, 34 }, order { single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 5, top 6, bottom 7, below 8, 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 }, conformers { { x { { -6921, 10, -4 }, { 26048, 10, -4 }, { -58295, 10, -4 }, { 20969, 10, -4 }, { 4828, 10, -4 }, { 23544, 10, -4 }, { 24528, 10, -4 }, { 28256, 10, -4 }, { -16393, 10, -4 }, { -2877, 10, -4 }, { 36664, 10, -4 }, { 18051, 10, -4 }, { -19171, 10, -4 }, { -26569, 10, -4 }, { 36835, 10, -4 }, { 22914, 10, -4 }, { -32126, 10, -4 }, { -39525, 10, -4 }, { -42304, 10, -4 }, { 1544, 10, -4 }, { 43404, 10, -4 }, { 39971, 10, -4 }, { 20346, 10, -4 }, { 7222, 10, -4 }, { -24587, 10, -4 }, { 46908, 10, -4 }, { 33204, 10, -4 }, { 33764, 10, -4 }, { 20793, 10, -4 }, { 18099, 10, -4 }, { -3432, 10, -3 }, { -47355, 10, -4 }, { 11419, 10, -4 }, { -4797, 10, -4 } }, y { { -12897, 10, -4 }, { -34331, 10, -4 }, { 1445, 10, -4 }, { 7808, 10, -4 }, { 8389, 10, -4 }, { -4504, 10, -4 }, { 2084, 10, -3 }, { 6885, 10, -4 }, { -1762, 10, -4 }, { -2574, 10, -4 }, { -9757, 10, -4 }, { 22413, 10, -4 }, { -6161, 10, -4 }, { 3636, 10, -4 }, { -21132, 10, -4 }, { 35193, 10, -4 }, { -5164, 10, -4 }, { 4631, 10, -4 }, { 231, 10, -4 }, { -13188, 10, -4 }, { -1782, 10, -4 }, { -13247, 10, -4 }, { 1388, 10, -3 }, { 22912, 10, -4 }, { 7127, 10, -4 }, { -2523, 10, -3 }, { -17755, 10, -4 }, { 34893, 10, -4 }, { 43822, 10, -4 }, { 36723, 10, -4 }, { -8586, 10, -4 }, { 8856, 10, -4 }, { -13606, 10, -4 }, { -21877, 10, -4 } }, z { { 16793, 10, -4 }, { 7007, 10, -4 }, { 10065, 10, -4 }, { -9107, 10, -4 }, { -10242, 10, -4 }, { 1107, 10, -4 }, { -162, 10, -4 }, { -2221, 10, -3 }, { -6329, 10, -4 }, { -12181, 10, -4 }, { 216, 10, -3 }, { 12342, 10, -4 }, { 6614, 10, -4 }, { -14196, 10, -4 }, { 12203, 10, -4 }, { 18841, 10, -4 }, { 11689, 10, -4 }, { -9123, 10, -4 }, { 382, 10, -3 }, { -19089, 10, -4 }, { 545, 10, -3 }, { -7681, 10, -4 }, { 18794, 10, -4 }, { 10855, 10, -4 }, { -24303, 10, -4 }, { 13337, 10, -4 }, { 21953, 10, -4 }, { 20289, 10, -4 }, { 12441, 10, -4 }, { 28539, 10, -4 }, { 21781, 10, -4 }, { -15367, 10, -4 }, { -23517, 10, -4 }, { -20591, 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 "0409308400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 363849, 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 { 10148, 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 { "10382601 240 18057878233384573744", "11640471 11 17487888123957885088", "13134695 92 18268697347247501236", "13135754 10 17407115457752073854", "13533116 47 18335144185410781635", "13583140 156 18340199808251861327", "14178342 30 17901098943140658498", "14866123 147 16749015901996946690", "15848702 151 18188491242624985011", "17804303 29 17096090182188736207", "17876694 64 17489025942229858184", "17980427 23 16342834634560243064", "18186145 218 17846502564646602669", "19078846 21 18200603483821935232", "192875 21 17489316273487343273", "20645477 70 17603872190914862439", "23559900 14 17748547047625607415", "3286 77 18408884018879317073", "345986 75 18049433756402073402", "394222 165 17630029706131896520", "474 4 17274552013261332909", "495365 180 18337104665443936530", "81228 2 17112138439090954822", "9709674 26 17168439236923294739" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39757, 10, -2 }, { 874, 10, -2 }, { 294, 10, -2 }, { 2, 10, 0 }, { 922, 10, -2 }, { 96, 10, -2 }, { 36, 10, -2 }, { -95, 10, -2 }, { -252, 10, -2 }, { -525, 10, -2 }, { -203, 10, -2 }, { -41, 10, -2 }, { 3, 10, -1 }, { 19, 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 { 76257, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2467, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 120, 77, 174, 68, 115, 46, 154, 162, 122, 42, 100, 74, 164, 14, 200, 178, 191, 91, 37, 153, 76, 188, 180, 52, 110, 75, 177, 169, 107, 94, 198, 53, 168, 27, 109, 176, 7, 118, 187, 106, 141, 39, 96, 38, 117, 43, 130, 92, 194, 193, 155, 171, 20, 111, 15, 113, 86, 64, 87, 138, 48, 199, 30, 22, 161, 71, 54, 129, 59, 50, 181, 136, 81, 150, 99, 185, 36, 89, 192, 80, 58, 146, 29, 179, 32, 70, 158, 55, 90, 119, 66, 125, 93, 16, 112, 152, 72, 44, 190, 172, 98, 151, 57, 40, 103, 79, 31, 126, 105, 114, 51, 10, 175, 47, 149, 9, 139, 19, 133, 135, 102, 85, 23, 140, 156, 26, 18, 148, 134, 63, 196, 2, 21, 195, 62, 56, 69, 132, 131, 24, 12, 17, 157, 197, 33, 25, 143, 137, 65, 13, 201, 108, 35, 67, 144, 104, 145, 45, 189, 82, 166, 6, 88, 73, 142, 160, 78, 60, 128, 186, 183, 159, 163, 173, 124, 61, 4, 170, 123, 121, 184, 41, 101, 182, 28, 83, 95, 49, 3, 165, 34, 8, 5, 116, 147, 167, 97, 127, 84, 11 } } } } }, 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 -0.18", "10 0.05", "11 0.28", "12 0.28", "13 0.18", "14 -0.15", "15 0.29", "17 -0.15", "18 -0.15", "19 0.18", "2 -0.29", "20 -0.3", "25 0.15", "3 -0.18", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "4 1.51", "5 -0.35", "6 -0.55", "7 -0.55", "8 -0.7", "9 0.03" } }, { 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 { 8, 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 { "2", "1 8 acceptor", "6 9 13 14 17 18 19 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 } } }