PC-Compound ::= { id { id cid 21229885 }, 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, 49 }, element { s, o, o, o, n, n, n, 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, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 11, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 21, 21, 21, 23, 23, 24, 24, 25, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 9, 13, 10, 16, 12, 22, 12, 13, 18, 17, 22, 39, 13, 28, 10, 11, 14, 11, 12, 15, 29, 19, 30, 20, 31, 22, 32, 33, 23, 24, 34, 35, 36, 20, 37, 38, 25, 26, 27, 25, 40, 26, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, order { single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 9, ltop 1, lbottom 12, right 11, rtop 29, rbottom 8, parity opposite, type planar } }, 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, 49 }, conformers { { x { { -4342, 10, -4 }, { -23229, 10, -4 }, { -12864, 10, -4 }, { 2359, 10, -4 }, { 4299, 10, -4 }, { 9332, 10, -4 }, { 18484, 10, -4 }, { -34326, 10, -4 }, { -14128, 10, -4 }, { -3269, 10, -3 }, { -25865, 10, -4 }, { -7811, 10, -4 }, { 7829, 10, -4 }, { -44084, 10, -4 }, { -40815, 10, -4 }, { -13255, 10, -4 }, { 22884, 10, -4 }, { 128, 10, -2 }, { -52206, 10, -4 }, { -50572, 10, -4 }, { 496, 10, -2 }, { 345, 10, -4 }, { 30535, 10, -4 }, { 28591, 10, -4 }, { 43892, 10, -4 }, { 4195, 10, -3 }, { 63883, 10, -4 }, { 19405, 10, -4 }, { -30015, 10, -4 }, { -45486, 10, -4 }, { -3973, 10, -3 }, { -14811, 10, -4 }, { -13596, 10, -4 }, { 13428, 10, -4 }, { 8829, 10, -4 }, { 22854, 10, -4 }, { -59807, 10, -4 }, { -56912, 10, -4 }, { 6003, 10, -4 }, { 26207, 10, -4 }, { 23299, 10, -4 }, { 49744, 10, -4 }, { 46287, 10, -4 }, { 64642, 10, -4 }, { 68404, 10, -4 }, { 69796, 10, -4 }, { 20049, 10, -4 }, { 11515, 10, -4 }, { 28815, 10, -4 } }, y { { 29289, 10, -4 }, { -15094, 10, -4 }, { 3996, 10, -4 }, { -9941, 10, -4 }, { 19101, 10, -4 }, { -21736, 10, -4 }, { 35549, 10, -4 }, { 2738, 10, -4 }, { 17379, 10, -4 }, { -10821, 10, -4 }, { 12943, 10, -4 }, { 12497, 10, -4 }, { 28324, 10, -4 }, { 683, 10, -3 }, { -20284, 10, -4 }, { -23974, 10, -4 }, { -17908, 10, -4 }, { 16384, 10, -4 }, { -2636, 10, -4 }, { -16192, 10, -4 }, { -10367, 10, -4 }, { -17627, 10, -4 }, { -23036, 10, -4 }, { -9011, 10, -4 }, { -19264, 10, -4 }, { -5241, 10, -4 }, { -6346, 10, -4 }, { 44449, 10, -4 }, { 1689, 10, -3 }, { 17359, 10, -4 }, { -30874, 10, -4 }, { -26473, 10, -4 }, { -33219, 10, -4 }, { 25468, 10, -4 }, { 8178, 10, -4 }, { 1389, 10, -3 }, { 549, 10, -4 }, { -2356, 10, -3 }, { -2829, 10, -3 }, { -2997, 10, -3 }, { -4602, 10, -4 }, { -23311, 10, -4 }, { 1722, 10, -4 }, { 2598, 10, -4 }, { -4201, 10, -4 }, { -14348, 10, -4 }, { 39065, 10, -4 }, { 52052, 10, -4 }, { 5001, 10, -3 } }, z { { 11965, 10, -4 }, { 14079, 10, -4 }, { -15397, 10, -4 }, { 20375, 10, -4 }, { -10053, 10, -4 }, { 1259, 10, -4 }, { -144, 10, -4 }, { 2394, 10, -4 }, { 4337, 10, -4 }, { 5237, 10, -4 }, { 8861, 10, -4 }, { -819, 10, -3 }, { -477, 10, -4 }, { -6695, 10, -4 }, { -1007, 10, -4 }, { 9089, 10, -4 }, { -137, 10, -4 }, { -21556, 10, -4 }, { -12941, 10, -4 }, { -10097, 10, -4 }, { -2886, 10, -4 }, { 11021, 10, -4 }, { -10612, 10, -4 }, { 8966, 10, -4 }, { -11987, 10, -4 }, { 7591, 10, -4 }, { -4352, 10, -4 }, { 11357, 10, -4 }, { 18114, 10, -4 }, { -9022, 10, -4 }, { 1184, 10, -4 }, { -1476, 10, -4 }, { 14946, 10, -4 }, { -27623, 10, -4 }, { -27578, 10, -4 }, { -18033, 10, -4 }, { -20015, 10, -4 }, { -14943, 10, -4 }, { -5777, 10, -4 }, { -17777, 10, -4 }, { 17297, 10, -4 }, { -20201, 10, -4 }, { 14723, 10, -4 }, { -10616, 10, -4 }, { 5391, 10, -4 }, { -8931, 10, -4 }, { 2088, 10, -3 }, { 1152, 10, -3 }, { 10494, 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 "0143F13D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 866577, 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 { 3553, 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 { "10006869 2 17470462733474812417", "10498660 4 18263360287457039194", "1100329 8 18339089190023469369", "11112241 14 17772448325996112112", "11370993 70 17902221549134905497", "11621639 179 17753872941272682621", "12166972 35 17749394779649499726", "12422481 6 17901923555851235704", "12788726 201 18119528739110984832", "13402501 40 18408600388166588640", "13533116 47 18268429217024582965", "14787075 74 18334297552619292748", "14790565 3 17330835721477753353", "15849732 13 18199481965741629593", "15927050 60 17695061494088521164", "16090146 7 17988650684320468347", "17357779 13 18410011026666507442", "17492 54 17821726104980119035", "18336668 15 18041005050481545220", "20691752 17 16588570024744249067", "20771845 165 18042676385455633669", "20775438 99 17836903957302518823", "20905425 154 17757854581000920259", "21344244 246 17981032330747890943", "22182313 1 17751361905463462483", "22393880 68 18114165468073683327", "23419403 2 18044350920146766428", "23559900 14 18340195388699092737", "3298306 158 17977947113535819648", "392239 28 18339366262832502104", "4280585 95 18336817632990723466", "465052 167 14261053442350442407", "484989 97 17969506099284358315", "532947 4 18266735968516518904", "6287921 2 17987784341380193664", "6669772 16 17768525345648767433" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54753, 10, -2 }, { 1046, 10, -2 }, { 427, 10, -2 }, { 157, 10, -2 }, { 341, 10, -2 }, { 467, 10, -2 }, { -18, 10, -2 }, { -703, 10, -2 }, { -319, 10, -2 }, { 2, 10, 0 }, { 89, 10, -2 }, { -9, 10, -2 }, { 1, 10, -1 }, { 45, 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 { 1162414, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 308, 10, 0 } } } } }, 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, 116, 37, 97, 123, 145, 30, 124, 98, 187, 43, 26, 199, 156, 174, 87, 139, 147, 209, 196, 54, 193, 40, 212, 159, 65, 72, 115, 31, 20, 25, 120, 122, 119, 52, 102, 184, 51, 2, 44, 55, 214, 148, 191, 125, 153, 75, 144, 194, 204, 133, 69, 83, 143, 112, 79, 66, 34, 11, 197, 182, 158, 164, 198, 132, 207, 149, 183, 160, 208, 94, 180, 3, 9, 42, 8, 101, 107, 57, 172, 146, 189, 137, 93, 29, 23, 78, 7, 192, 95, 162, 39, 131, 33, 130, 134, 27, 176, 89, 16, 70, 213, 178, 121, 61, 126, 175, 84, 74, 48, 142, 171, 96, 22, 206, 92, 46, 195, 85, 80, 190, 108, 202, 200, 111, 4, 170, 47, 181, 12, 161, 136, 10, 32, 6, 113, 103, 167, 77, 151, 150, 68, 168, 71, 18, 38, 117, 28, 127, 138, 129, 179, 211, 64, 90, 56, 21, 13, 152, 17, 110, 157, 35, 82, 201, 49, 58, 186, 105, 177, 128, 100, 155, 53, 166, 60, 86, 210, 19, 67, 135, 188, 76, 114, 140, 109, 185, 62, 50, 81, 5, 36, 59, 173, 91, 24, 106, 14, 205, 41, 99, 15, 88, 154, 118, 163, 141, 203, 73, 45, 63, 165, 104, 169 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "38", "1 -0.24", "10 0.08", "11 -0.18", "12 0.62", "13 0.65", "14 -0.15", "15 -0.15", "16 0.34", "17 0.12", "18 0.3", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.14", "22 0.57", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.14", "28 0.25", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "37 0.15", "38 0.15", "39 0.37", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 -0.42", "6 -0.55", "7 -0.7", "8 0.03", "9 0.12" } }, { 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 { 64, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "7", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "5 1 5 9 12 13 rings", "6 17 21 23 24 25 26 rings", "6 8 10 14 15 19 20 rings" } } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }