PC-Compound ::= { id { id cid 24792892 }, 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 }, element { 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 15, 16, 16, 17, 17, 17, 19, 19, 19, 20, 20, 21, 22, 22, 23, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 14, 24, 29, 18, 7, 8, 12, 13, 14, 44, 15, 18, 45, 9, 30, 31, 10, 32, 33, 11, 34, 35, 11, 36, 37, 38, 39, 13, 40, 41, 42, 43, 15, 16, 24, 46, 18, 21, 22, 20, 21, 25, 23, 26, 47, 23, 48, 49, 27, 50, 51, 52, 53, 54, 55, 28, 56, 29, 57, 58 }, order { double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 15, ltop 6, lbottom 14, right 16, rtop 24, rbottom 46, parity same, 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, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, conformers { { x { { 12998, 10, -4 }, { -34911, 10, -4 }, { 372, 10, -3 }, { 49856, 10, -4 }, { 16414, 10, -4 }, { -13503, 10, -4 }, { 54743, 10, -4 }, { 54428, 10, -4 }, { 70025, 10, -4 }, { 697, 10, -2 }, { 75483, 10, -4 }, { 35258, 10, -4 }, { 3075, 10, -3 }, { 8578, 10, -4 }, { -6119, 10, -4 }, { -11237, 10, -4 }, { -17734, 10, -4 }, { -8095, 10, -4 }, { -40205, 10, -4 }, { -35821, 10, -4 }, { -31161, 10, -4 }, { -13352, 10, -4 }, { -22394, 10, -4 }, { -25351, 10, -4 }, { -54533, 10, -4 }, { -45317, 10, -4 }, { -30864, 10, -4 }, { -44701, 10, -4 }, { -46658, 10, -4 }, { 51675, 10, -4 }, { 50701, 10, -4 }, { 50315, 10, -4 }, { 50917, 10, -4 }, { 74087, 10, -4 }, { 73408, 10, -4 }, { 73735, 10, -4 }, { 72847, 10, -4 }, { 72847, 10, -4 }, { 86419, 10, -4 }, { 30692, 10, -4 }, { 31502, 10, -4 }, { 3422, 10, -3 }, { 3455, 10, -3 }, { 11902, 10, -4 }, { -23338, 10, -4 }, { -4586, 10, -4 }, { -34768, 10, -4 }, { -2939, 10, -4 }, { -18814, 10, -4 }, { -60989, 10, -4 }, { -57542, 10, -4 }, { -56345, 10, -4 }, { -49882, 10, -4 }, { -53169, 10, -4 }, { -40268, 10, -4 }, { -25641, 10, -4 }, { -52297, 10, -4 }, { -55332, 10, -4 } }, y { { -16326, 10, -4 }, { -23695, 10, -4 }, { 9045, 10, -4 }, { 508, 10, -4 }, { -15796, 10, -4 }, { -6191, 10, -4 }, { -2866, 10, -4 }, { 13854, 10, -4 }, { -2575, 10, -4 }, { 14691, 10, -4 }, { 10913, 10, -4 }, { -273, 10, -4 }, { -14803, 10, -4 }, { -16487, 10, -4 }, { -17643, 10, -4 }, { -30022, 10, -4 }, { 17746, 10, -4 }, { 6512, 10, -4 }, { 26386, 10, -4 }, { 38842, 10, -4 }, { 15837, 10, -4 }, { 30203, 10, -4 }, { 40751, 10, -4 }, { -33289, 10, -4 }, { 24107, 10, -4 }, { 50282, 10, -4 }, { -45799, 10, -4 }, { -4376, 10, -3 }, { -30151, 10, -4 }, { -1294, 10, -3 }, { 4082, 10, -4 }, { 21598, 10, -4 }, { 16034, 10, -4 }, { -10512, 10, -4 }, { -4662, 10, -4 }, { 7973, 10, -4 }, { 24845, 10, -4 }, { 18602, 10, -4 }, { 10565, 10, -4 }, { 5129, 10, -4 }, { 4526, 10, -4 }, { -20467, 10, -4 }, { -19804, 10, -4 }, { -15948, 10, -4 }, { -7321, 10, -4 }, { -38583, 10, -4 }, { 6346, 10, -4 }, { 31869, 10, -4 }, { 50386, 10, -4 }, { 25953, 10, -4 }, { 30641, 10, -4 }, { 13792, 10, -4 }, { 52717, 10, -4 }, { 47907, 10, -4 }, { 59334, 10, -4 }, { -55256, 10, -4 }, { -51271, 10, -4 }, { -2381, 10, -3 } }, z { { -16526, 10, -4 }, { 2426, 10, -4 }, { -4689, 10, -4 }, { 5206, 10, -4 }, { 6388, 10, -4 }, { -1217, 10, -4 }, { -8236, 10, -4 }, { 9327, 10, -4 }, { -8784, 10, -4 }, { 9355, 10, -4 }, { -4235, 10, -4 }, { 5687, 10, -4 }, { 6011, 10, -4 }, { -5057, 10, -4 }, { -2347, 10, -4 }, { -1158, 10, -4 }, { -1156, 10, -4 }, { -2465, 10, -4 }, { -3189, 10, -4 }, { 1308, 10, -4 }, { -4419, 10, -4 }, { 3338, 10, -4 }, { 4569, 10, -4 }, { 1335, 10, -4 }, { -6737, 10, -4 }, { 2712, 10, -4 }, { 2858, 10, -4 }, { 5024, 10, -4 }, { 4669, 10, -4 }, { -11204, 10, -4 }, { -15719, 10, -4 }, { 2718, 10, -4 }, { 19488, 10, -4 }, { -2384, 10, -4 }, { -18998, 10, -4 }, { 17039, 10, -4 }, { 12016, 10, -4 }, { -11601, 10, -4 }, { -3707, 10, -4 }, { -2705, 10, -4 }, { 14827, 10, -4 }, { -2674, 10, -4 }, { 14992, 10, -4 }, { 15491, 10, -4 }, { 1006, 10, -4 }, { -2156, 10, -4 }, { -828, 10, -3 }, { 5973, 10, -4 }, { 8098, 10, -4 }, { 1911, 10, -4 }, { -1499, 10, -3 }, { -9957, 10, -4 }, { -6937, 10, -4 }, { 9963, 10, -4 }, { 6266, 10, -4 }, { 2467, 10, -4 }, { 6639, 10, -4 }, { 5774, 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 "017A4F3C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 579164, 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 { 45673, 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 { "10050765 1 18410010997498937874", "10411042 1 18122344855089641451", "11056379 131 18410015459268130434", "11062273 19 17615693272680591583", "11135609 187 18118394048366800429", "11445158 3 16557066894609584712", "12788726 201 18118138084666905678", "12925494 130 18340763729279289642", "13383665 225 18263948651501727766", "13540713 4 18201731617766075430", "138480 1 16392677339562877739", "14068700 686 18342183293222637278", "14190465 44 18267564859150951528", "14395042 24 18260553368138019193", "14790565 3 18051128095119978905", "14849402 71 17618222810601441938", "14955137 171 17905329876648533714", "15198563 99 18339921623256847903", "15328684 2 17750494292400844192", "15338160 23 18408887347252150746", "15400415 2 18050003290403916689", "15684970 41 17688043323916673482", "15775530 1 17914633673554864982", "15968369 153 17985814059034462668", "16087824 20 18410011040848939695", "18608769 82 18340206388284079904", "19427546 62 17978228262469308897", "20238998 120 18195243545631704667", "2132832 1 17970071247590161148", "21360443 126 18408317778939080612", "23845131 108 18193835938455888041", "23929065 36 18411417353604102438", "2747138 104 18117847818256481570", "283562 15 18261387896878413362", "3552219 110 17751651067967311870", "3627633 1 18266458892129560199", "4058900 60 17982174409300854089", "4409770 3 18335414691167657695", "5912855 24 18260823783099475546", "5969126 39 18270392927285199391", "6673363 416 17976837690162709868", "6677587 24 15727494966673459479", "6695519 79 17836397885758793281", "7808743 9 18409727323139749488", "9981440 41 18191876617589156177" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56426, 10, -2 }, { 1621, 10, -2 }, { 703, 10, -2 }, { 92, 10, -2 }, { 3481, 10, -2 }, { 13, 10, -2 }, { 9, 10, -2 }, { -707, 10, -2 }, { -14, 10, -2 }, { -1757, 10, -2 }, { -116, 10, -2 }, { 76, 10, -2 }, { 4, 10, -2 }, { 138, 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 { 1188766, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3162, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 33, 107, 54, 23, 71, 53, 27, 62, 101, 38, 26, 66, 87, 102, 21, 60, 42, 73, 43, 81, 44, 90, 92, 105, 85, 108, 65, 16, 80, 84, 78, 50, 57, 55, 49, 46, 63, 28, 34, 75, 25, 47, 96, 52, 35, 39, 83, 88, 31, 48, 24, 18, 77, 40, 100, 67, 32, 41, 82, 64, 58, 56, 17, 19, 98, 68, 109, 30, 89, 15, 106, 69, 37, 70, 51, 59, 29, 74, 97, 13, 99, 45, 36, 86, 5, 93, 110, 22, 7, 14, 95, 76, 91, 61, 12, 72, 20, 10, 94, 6, 103, 104, 8, 9, 79, 3, 4, 11, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "35", "1 -0.57", "12 0.27", "13 0.3", "14 0.62", "15 0.12", "16 -0.11", "17 0.09", "18 0.54", "19 -0.14", "2 -0.28", "20 -0.14", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.09", "25 0.14", "26 0.14", "27 -0.15", "28 -0.15", "29 -0.01", "3 -0.57", "4 -0.81", "44 0.37", "45 0.37", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.73", "56 0.15", "57 0.15", "58 0.15", "6 -0.54", "7 0.27", "8 0.27" } }, { 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 { 102, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 donor", "1 6 donor", "5 2 24 27 28 29 rings", "6 17 19 20 21 22 23 rings", "6 4 7 8 9 10 11 rings" } } }, count { heavy-atom 29, 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 4 } }