PC-Compound ::= { id { id cid 67195372 }, 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, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69 }, element { f, f, f, f, f, 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, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 18, 18, 19, 19, 20, 21, 23, 23, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 34, 34, 35, 36, 36, 36, 37, 37 }, aid2 { 33, 38, 39, 39, 39, 15, 50, 22, 11, 14, 16, 16, 21, 20, 22, 27, 12, 15, 40, 13, 41, 42, 14, 43, 44, 45, 46, 47, 48, 17, 19, 49, 22, 23, 25, 26, 20, 24, 21, 51, 29, 30, 28, 31, 55, 56, 57, 52, 53, 54, 58, 59, 60, 34, 36, 32, 61, 33, 62, 37, 63, 35, 39, 35, 38, 64, 65, 66, 67, 68, 38, 69 }, order { single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 8, top 12, bottom 15, below 40, 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, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69 }, conformers { { x { { -55382, 10, -4 }, { -24906, 10, -4 }, { -35854, 10, -4 }, { -56872, 10, -4 }, { -42321, 10, -4 }, { 58692, 10, -4 }, { 1015, 10, -4 }, { 51962, 10, -4 }, { 37039, 10, -4 }, { 206, 10, -4 }, { 64058, 10, -4 }, { 7523, 10, -3 }, { 7027, 10, -3 }, { 55247, 10, -4 }, { 6607, 10, -3 }, { 39103, 10, -4 }, { 29066, 10, -4 }, { -19548, 10, -4 }, { 16076, 10, -4 }, { 13556, 10, -4 }, { 24286, 10, -4 }, { -5224, 10, -4 }, { -30328, 10, -4 }, { 5401, 10, -4 }, { -19095, 10, -4 }, { -23211, 10, -4 }, { -6903, 10, -4 }, { -1664, 10, -4 }, { -32338, 10, -4 }, { -38114, 10, -4 }, { 2229, 10, -4 }, { -4213, 10, -3 }, { -47908, 10, -4 }, { -119, 10, -2 }, { -49916, 10, -4 }, { 1452, 10, -4 }, { -8005, 10, -4 }, { -1507, 10, -3 }, { -44267, 10, -4 }, { 6367, 10, -3 }, { 85063, 10, -4 }, { 76013, 10, -4 }, { 72201, 10, -4 }, { 75036, 10, -4 }, { 53114, 10, -4 }, { 49917, 10, -4 }, { 76589, 10, -4 }, { 62743, 10, -4 }, { 30849, 10, -4 }, { 60158, 10, -4 }, { 23023, 10, -4 }, { -1657, 10, -3 }, { -33485, 10, -4 }, { -22299, 10, -4 }, { -10315, 10, -4 }, { -18876, 10, -4 }, { -2792, 10, -3 }, { -11173, 10, -4 }, { 178, 10, -4 }, { -14651, 10, -4 }, { -26158, 10, -4 }, { -37, 10, -1 }, { 7721, 10, -4 }, { -17488, 10, -4 }, { -57564, 10, -4 }, { -5041, 10, -4 }, { -83, 10, -4 }, { 11764, 10, -4 }, { -10457, 10, -4 } }, y { { -5704, 10, -4 }, { 42259, 10, -4 }, { 7598, 10, -4 }, { 9536, 10, -4 }, { 23216, 10, -4 }, { -23287, 10, -4 }, { -26183, 10, -4 }, { 4271, 10, -4 }, { -13633, 10, -4 }, { -14193, 10, -4 }, { -4057, 10, -4 }, { 6134, 10, -4 }, { 18749, 10, -4 }, { 18497, 10, -4 }, { -11198, 10, -4 }, { -309, 10, -4 }, { 919, 10, -3 }, { -28769, 10, -4 }, { 4727, 10, -4 }, { -8904, 10, -4 }, { -17595, 10, -4 }, { -22937, 10, -4 }, { -17886, 10, -4 }, { 14479, 10, -4 }, { -38827, 10, -4 }, { -37203, 10, -4 }, { -10137, 10, -4 }, { 18706, 10, -4 }, { -9151, 10, -4 }, { -16723, 10, -4 }, { 19638, 10, -4 }, { 749, 10, -4 }, { -6825, 10, -4 }, { 28092, 10, -4 }, { 1912, 10, -4 }, { 13401, 10, -4 }, { 29027, 10, -4 }, { 33253, 10, -4 }, { 10086, 10, -4 }, { -11277, 10, -4 }, { 2946, 10, -4 }, { 7962, 10, -4 }, { 18172, 10, -4 }, { 27824, 10, -4 }, { 23738, 10, -4 }, { 23361, 10, -4 }, { -13858, 10, -4 }, { -5154, 10, -4 }, { 19862, 10, -4 }, { -27676, 10, -4 }, { -28346, 10, -4 }, { -45889, 10, -4 }, { -41011, 10, -4 }, { -3161, 10, -3 }, { -45347, 10, -4 }, { -34778, 10, -4 }, { -4536, 10, -3 }, { -18505, 10, -4 }, { -5738, 10, -4 }, { -287, 10, -3 }, { -9869, 10, -4 }, { -23308, 10, -4 }, { 1661, 10, -3 }, { 31521, 10, -4 }, { 9595, 10, -4 }, { 17825, 10, -4 }, { 2576, 10, -4 }, { 15752, 10, -4 }, { 33069, 10, -4 } }, z { { 25222, 10, -4 }, { 1004, 10, -3 }, { -29926, 10, -4 }, { -24705, 10, -4 }, { -16249, 10, -4 }, { -13111, 10, -4 }, { -11406, 10, -4 }, { -235, 10, -4 }, { 2906, 10, -4 }, { 8426, 10, -4 }, { 66, 10, -4 }, { 2752, 10, -4 }, { -4119, 10, -4 }, { -1454, 10, -4 }, { -13292, 10, -4 }, { 1915, 10, -4 }, { 2925, 10, -4 }, { 908, 10, -4 }, { 509, 10, -3 }, { 6165, 10, -4 }, { 501, 10, -3 }, { -1203, 10, -4 }, { 1819, 10, -4 }, { 6182, 10, -4 }, { 12663, 10, -4 }, { -1164, 10, -3 }, { 20624, 10, -4 }, { -508, 10, -3 }, { -8869, 10, -4 }, { 13336, 10, -4 }, { 18748, 10, -4 }, { -8041, 10, -4 }, { 14163, 10, -4 }, { -3773, 10, -4 }, { 3476, 10, -4 }, { -18707, 10, -4 }, { 20053, 10, -4 }, { 8792, 10, -4 }, { -19471, 10, -4 }, { 8317, 10, -4 }, { -824, 10, -4 }, { 13545, 10, -4 }, { -14897, 10, -4 }, { -305, 10, -4 }, { 794, 10, -3 }, { -9696, 10, -4 }, { -14743, 10, -4 }, { -21797, 10, -4 }, { 2132, 10, -4 }, { -21663, 10, -4 }, { 5857, 10, -4 }, { -12591, 10, -4 }, { -11055, 10, -4 }, { -2102, 10, -3 }, { 11754, 10, -4 }, { 22735, 10, -4 }, { 12412, 10, -4 }, { 25933, 10, -4 }, { 27711, 10, -4 }, { 18162, 10, -4 }, { -17774, 10, -4 }, { 21872, 10, -4 }, { 27631, 10, -4 }, { -12437, 10, -4 }, { 4218, 10, -4 }, { -26346, 10, -4 }, { -19126, 10, -4 }, { -21531, 10, -4 }, { 2983, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "040151EC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1511882, 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 { 45671, 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 { "10165383 225 18334575751005591339", "10190206 1 18411141303798925060", "10290309 65 18261394416496558235", "11135926 11 18272091600110273622", "11513181 2 17915459385459908847", "12107698 1 16733269049299609509", "12156800 1 16544742155816302333", "12522641 33 17833558899676474841", "12788726 201 18201146659814250936", "13726171 33 17968653814036475681", "13911987 19 18339349800175520151", "13947920 24 18114451280318867245", "14930077 153 17531543065413893516", "14931854 50 18267846329907009365", "14955137 171 18194136315541633275", "15082195 135 18336281119637266932", "15183329 4 18273215309509727966", "15274700 242 18262236603747729320", "15276724 80 18342466919845392354", "15361156 5 18268445675793182734", "15484559 13 16109814774477040121", "17980427 23 16127554702963886970", "18603816 31 16415477117476941934", "19311894 1 18270960262474043447", "19958102 18 18338237055742988150", "21236236 1 18341339907357651096", "23559900 14 18341606083861540816", "23569914 152 17476626586891024046", "2818148 4 17464834741442529103", "350125 39 18340210791084858040", "469060 322 16877957009259703125", "5171179 24 17838886380539444264", "5265222 85 18334285445096611805", "7226269 152 18410574011195568258" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 73955, 10, -2 }, { 1487, 10, -2 }, { 426, 10, -2 }, { 201, 10, -2 }, { 2428, 10, -2 }, { 1, 10, -1 }, { -47, 10, -2 }, { 13, 10, -2 }, { -375, 10, -2 }, { -3, 10, 0 }, { 51, 10, -2 }, { -305, 10, -2 }, { 55, 10, -2 }, { 157, 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 { 1606427, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4082, 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, 32, 137, 183, 197, 105, 129, 164, 166, 47, 159, 134, 169, 40, 83, 97, 193, 148, 203, 111, 186, 80, 33, 112, 73, 121, 185, 44, 147, 69, 161, 89, 108, 184, 6, 177, 181, 126, 85, 101, 194, 63, 20, 34, 133, 202, 113, 50, 158, 190, 154, 110, 60, 156, 106, 199, 100, 61, 144, 31, 141, 151, 107, 12, 122, 127, 58, 132, 204, 77, 192, 90, 70, 200, 131, 136, 170, 139, 42, 195, 62, 67, 71, 74, 96, 94, 99, 176, 189, 165, 119, 116, 86, 66, 98, 87, 182, 160, 7, 104, 103, 171, 196, 187, 135, 72, 27, 57, 167, 28, 25, 55, 143, 81, 172, 92, 24, 174, 179, 76, 191, 140, 36, 79, 150, 91, 11, 138, 45, 64, 53, 95, 41, 152, 149, 118, 39, 180, 29, 157, 10, 88, 82, 130, 93, 38, 109, 120, 198, 188, 102, 30, 43, 124, 153, 125, 22, 35, 37, 56, 173, 142, 75, 162, 5, 115, 178, 16, 201, 114, 18, 84, 52, 13, 163, 155, 168, 117, 14, 23, 3, 146, 19, 49, 128, 145, 15, 9, 48, 68, 65, 2, 123, 26, 51, 21, 46, 54, 175, 17, 59, 8, 78, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "42", "1 -0.19", "10 -0.48", "11 0.37", "14 0.37", "15 0.28", "16 0.41", "17 -0.15", "18 0.2", "2 -0.19", "20 0.12", "21 0.16", "22 0.57", "23 -0.14", "27 0.3", "28 -0.14", "29 -0.15", "3 -0.34", "30 -0.15", "31 -0.15", "32 -0.14", "33 0.19", "34 -0.15", "35 -0.15", "36 0.14", "37 -0.15", "38 0.19", "39 1.16", "4 -0.34", "49 0.15", "5 -0.34", "50 0.4", "51 0.15", "6 -0.68", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "69 0.15", "7 -0.57", "8 -0.84", "9 -0.62" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 9, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "9", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "3 18 25 26 hydrophobe", "3 8 9 16 cation", "5 8 11 12 13 14 rings", "6 23 29 30 32 33 35 rings", "6 24 28 31 34 37 38 rings", "6 9 16 17 19 20 21 rings" } } }, count { heavy-atom 39, 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 } }