PC-Compounds ::= { { id { id cid 54661811 }, 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, 70, 71, 72, 73, 74 }, element { o, o, o, o, n, 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, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 16, 18, 18, 19, 20, 20, 20, 21, 21, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 33, 33, 34, 34, 36, 36, 36 }, aid2 { 15, 53, 17, 19, 35, 36, 10, 12, 16, 13, 14, 19, 17, 23, 52, 25, 26, 27, 10, 11, 13, 37, 14, 38, 12, 15, 39, 17, 40, 41, 42, 18, 43, 44, 20, 45, 46, 22, 47, 21, 48, 49, 50, 22, 24, 51, 25, 54, 55, 28, 29, 56, 57, 30, 58, 59, 31, 60, 61, 33, 62, 34, 63, 32, 64, 65, 32, 66, 67, 68, 69, 35, 70, 35, 71, 72, 73, 74 }, order { single, single, double, 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, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 10, top 13, bottom 11, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 5, top 14, bottom 9, below 38, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 9, top 12, bottom 15, below 39, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 5, top 11, bottom 17, below 40, parity clockwise, 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, 70, 71, 72, 73, 74 }, conformers { { x { { -30261, 10, -4 }, { -22546, 10, -4 }, { 37139, 10, -4 }, { 83441, 10, -4 }, { -8498, 10, -4 }, { 20929, 10, -4 }, { -40753, 10, -4 }, { -67253, 10, -4 }, { 443, 10, -4 }, { 3381, 10, -4 }, { -1105, 10, -3 }, { -18944, 10, -4 }, { 13423, 10, -4 }, { 15584, 10, -4 }, { -19234, 10, -4 }, { -12944, 10, -4 }, { -27365, 10, -4 }, { 21071, 10, -4 }, { 32203, 10, -4 }, { -2087, 10, -4 }, { 38373, 10, -4 }, { 3275, 10, -3 }, { -51009, 10, -4 }, { 50172, 10, -4 }, { -56836, 10, -4 }, { -61264, 10, -4 }, { -76671, 10, -4 }, { 49602, 10, -4 }, { 61921, 10, -4 }, { -72004, 10, -4 }, { -87914, 10, -4 }, { -82371, 10, -4 }, { 60779, 10, -4 }, { 73099, 10, -4 }, { 72528, 10, -4 }, { 82165, 10, -4 }, { -2809, 10, -4 }, { 5738, 10, -4 }, { -7263, 10, -4 }, { -24809, 10, -4 }, { 12052, 10, -4 }, { 19338, 10, -4 }, { -13202, 10, -4 }, { -23056, 10, -4 }, { -15871, 10, -4 }, { -21757, 10, -4 }, { 17338, 10, -4 }, { 275, 10, -4 }, { 7019, 10, -4 }, { -5863, 10, -4 }, { 36711, 10, -4 }, { -43724, 10, -4 }, { -35328, 10, -4 }, { -58762, 10, -4 }, { -46594, 10, -4 }, { -49002, 10, -4 }, { -61078, 10, -4 }, { -54476, 10, -4 }, { -55364, 10, -4 }, { -71475, 10, -4 }, { -81247, 10, -4 }, { 40508, 10, -4 }, { 62589, 10, -4 }, { -67336, 10, -4 }, { -76975, 10, -4 }, { -94009, 10, -4 }, { -94536, 10, -4 }, { -77743, 10, -4 }, { -90504, 10, -4 }, { 59645, 10, -4 }, { 82228, 10, -4 }, { 74627, 10, -4 }, { 80304, 10, -4 }, { 91771, 10, -4 } }, y { { 8214, 10, -4 }, { -1947, 10, -4 }, { 4793, 10, -4 }, { -3078, 10, -3 }, { 22864, 10, -4 }, { 15685, 10, -4 }, { 12424, 10, -4 }, { -13685, 10, -4 }, { 26329, 10, -4 }, { 27942, 10, -4 }, { 16245, 10, -4 }, { 20248, 10, -4 }, { 21496, 10, -4 }, { 19316, 10, -4 }, { 1704, 10, -3 }, { 31874, 10, -4 }, { 8994, 10, -4 }, { 14996, 10, -4 }, { 7757, 10, -4 }, { 33869, 10, -4 }, { 2858, 10, -4 }, { 6539, 10, -4 }, { 3246, 10, -4 }, { -596, 10, -3 }, { -4539, 10, -4 }, { -25963, 10, -4 }, { -16718, 10, -4 }, { -18305, 10, -4 }, { -1959, 10, -4 }, { -35434, 10, -4 }, { -25887, 10, -4 }, { -38697, 10, -4 }, { -26648, 10, -4 }, { -103, 10, -2 }, { -22645, 10, -4 }, { -4326, 10, -3 }, { 3583, 10, -3 }, { 38487, 10, -4 }, { 5972, 10, -4 }, { 29305, 10, -4 }, { 14153, 10, -4 }, { 29853, 10, -4 }, { 14083, 10, -4 }, { 27161, 10, -4 }, { 41629, 10, -4 }, { 27711, 10, -4 }, { 17362, 10, -4 }, { 24469, 10, -4 }, { 38494, 10, -4 }, { 40641, 10, -4 }, { 3187, 10, -4 }, { 21753, 10, -4 }, { 8899, 10, -4 }, { 9234, 10, -4 }, { -3368, 10, -4 }, { -979, 10, -3 }, { 2836, 10, -4 }, { -23676, 10, -4 }, { -31151, 10, -4 }, { -2139, 10, -3 }, { -7453, 10, -4 }, { -21604, 10, -4 }, { 765, 10, -3 }, { -44689, 10, -4 }, { -30832, 10, -4 }, { -20611, 10, -4 }, { -28365, 10, -4 }, { -44808, 10, -4 }, { -44624, 10, -4 }, { -36099, 10, -4 }, { -7124, 10, -4 }, { -49658, 10, -4 }, { -41842, 10, -4 }, { -48435, 10, -4 } }, z { { -25467, 10, -4 }, { 6571, 10, -4 }, { -21046, 10, -4 }, { 2306, 10, -4 }, { 8683, 10, -4 }, { -8641, 10, -4 }, { 4578, 10, -4 }, { 1947, 10, -4 }, { -13385, 10, -4 }, { 1656, 10, -4 }, { -13755, 10, -4 }, { -1321, 10, -4 }, { -19709, 10, -4 }, { 3542, 10, -4 }, { -26576, 10, -4 }, { 19256, 10, -4 }, { 3757, 10, -4 }, { 14947, 10, -4 }, { -10181, 10, -4 }, { 29696, 10, -4 }, { 2714, 10, -4 }, { 14386, 10, -4 }, { 8987, 10, -4 }, { 2619, 10, -4 }, { -2717, 10, -4 }, { 7367, 10, -4 }, { -892, 10, -3 }, { -3849, 10, -4 }, { 8986, 10, -4 }, { 12744, 10, -4 }, { -4079, 10, -4 }, { 2055, 10, -4 }, { -3953, 10, -4 }, { 8882, 10, -4 }, { 2412, 10, -4 }, { -4493, 10, -4 }, { -17819, 10, -4 }, { 3567, 10, -4 }, { -12711, 10, -4 }, { -3359, 10, -4 }, { -27707, 10, -4 }, { -23621, 10, -4 }, { -35218, 10, -4 }, { -28276, 10, -4 }, { 15168, 10, -4 }, { 24279, 10, -4 }, { 24767, 10, -4 }, { 34764, 10, -4 }, { 25816, 10, -4 }, { 37451, 10, -4 }, { 23931, 10, -4 }, { 1883, 10, -4 }, { -33737, 10, -4 }, { 13897, 10, -4 }, { 16506, 10, -4 }, { -834, 10, -3 }, { -9672, 10, -4 }, { 15652, 10, -4 }, { -307, 10, -4 }, { -1739, 10, -3 }, { -12601, 10, -4 }, { -8815, 10, -4 }, { 14032, 10, -4 }, { 16302, 10, -4 }, { 21378, 10, -4 }, { 3368, 10, -4 }, { -12451, 10, -4 }, { -5791, 10, -4 }, { 6383, 10, -4 }, { -9152, 10, -4 }, { 13845, 10, -4 }, { 22, 10, -3 }, { -15193, 10, -4 }, { -3579, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "034212B300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 902174, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 66443, 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 { "10190206 1 12757140260999557343", "10533779 1 9511459979007258675", "10673678 19 8141817096851530825", "10740516 88 18409736157371214115", "11399510 152 17416959539894877842", "11607047 74 18118123795928676636", "117089 54 18409454669593848203", "12013929 112 17749092393800994615", "13383661 66 18408604746968271827", "13782708 43 18335421265987108145", "14068700 675 18409451371069196192", "14359421 15 17821721720030338915", "14664723 55 11458413618860357915", "14904525 67 9077467420604808903", "14931854 50 15140675865015778009", "15131766 46 9511464386312434999", "15152005 304 18340499914444397887", "15152005 77 18271802411198662183", "15347591 1 18411138061073230241", "15475509 35 18270681003905932825", "15510800 12 18408597080752029487", "15803439 3 14273459188521967257", "15950262 2 8682814729198251261", "16993427 108 18201717362426234507", "19246450 95 17274827905418712889", "19438510 23 11024109849866165997", "19841028 212 18335137613361868954", "2026 5 18410853309395084255", "20775438 99 17461164536709904432", "208703 8 18335415781493414119", "212700 22 18409440414877162635", "21756936 100 10951461792805441772", "23559900 14 15214174911363288140", "23569943 247 18340774840793059251", "25025965 108 17243006849295301594", "255183 451 18040434420937273164", "2838139 119 8790594897323646776", "406291 66 18411419531585713691", "44426699 153 18342172306832950672", "44880168 125 18043521923720941263", "474113 269 18272642490312090335", "4760202 70 18261405464332981500", "50009960 94 17773868882867448399", "5104073 3 15409454803426682856", "5372103 7 8142089775334500291", "5718773 13 18409730672913429891", "58260988 114 18200033919756086912", "5937810 71 11386365916353821511", "6201320 82 8718251508052819834", "6691757 9 14979662300487593533", "9689198 14 9655579634269945669", "9896288 288 17629768872309250009" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 69746, 10, -2 }, { 2518, 10, -2 }, { 515, 10, -2 }, { 203, 10, -2 }, { 1151, 10, -2 }, { 333, 10, -2 }, { -35, 10, -2 }, { 4647, 10, -2 }, { 209, 10, -2 }, { 56, 10, -2 }, { 114, 10, -2 }, { 54, 10, -2 }, { -211, 10, -2 }, { 116, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1491923, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3893, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 46, 39, 27, 8, 43, 32, 4, 37, 19, 26, 45, 33, 41, 25, 12, 18, 30, 23, 9, 44, 29, 17, 15, 11, 36, 42, 13, 47, 16, 14, 35, 31, 21, 22, 28, 40, 34, 3, 20, 38, 5, 10, 6, 24, 7, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "38", "1 -0.68", "10 0.41", "12 0.33", "13 0.3", "14 -0.03", "15 0.28", "16 0.27", "17 0.57", "18 -0.15", "19 0.62", "2 -0.57", "21 -0.01", "22 -0.15", "23 0.3", "24 0.03", "25 0.27", "26 0.27", "27 0.27", "28 -0.15", "29 -0.15", "3 -0.57", "33 -0.15", "34 -0.15", "35 0.08", "36 0.28", "4 -0.36", "47 0.15", "5 -0.81", "51 0.15", "52 0.37", "53 0.4", "6 -0.47", "62 0.15", "63 0.15", "7 -0.73", "70 0.15", "71 0.15", "8 -0.81" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 11, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "13", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 7 donor", "1 8 cation", "5 5 9 10 11 12 rings", "5 6 9 10 13 14 rings", "6 24 28 29 33 34 35 rings", "6 6 14 18 19 21 22 rings", "6 8 26 27 30 31 32 rings" } } }, count { heavy-atom 36, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }