PC-Compounds ::= { { id { id cid 55830574 }, 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 { f, f, f, n, n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 26, 27, 27, 28 }, aid2 { 29, 29, 29, 11, 12, 15, 13, 14, 17, 16, 18, 42, 17, 22, 17, 21, 18, 24, 20, 24, 13, 30, 31, 14, 32, 33, 34, 35, 36, 37, 16, 38, 39, 40, 41, 19, 20, 23, 26, 25, 43, 25, 44, 27, 45, 29, 46, 28, 47, 28, 48, 49 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, double, single, single } }, 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 { { -34003, 10, -4 }, { -53749, 10, -4 }, { -35974, 10, -4 }, { 19975, 10, -4 }, { 4775, 10, -3 }, { -16788, 10, -4 }, { 64461, 10, -4 }, { 69567, 10, -4 }, { -28804, 10, -4 }, { -52799, 10, -4 }, { 30078, 10, -4 }, { 24475, 10, -4 }, { 43445, 10, -4 }, { 37646, 10, -4 }, { 7117, 10, -4 }, { -4173, 10, -4 }, { 61223, 10, -4 }, { -29017, 10, -4 }, { -40641, 10, -4 }, { -5265, 10, -3 }, { 82476, 10, -4 }, { 77525, 10, -4 }, { -40606, 10, -4 }, { -4087, 10, -3 }, { 87077, 10, -4 }, { -64495, 10, -4 }, { -52588, 10, -4 }, { -64543, 10, -4 }, { -41118, 10, -4 }, { 31503, 10, -4 }, { 26797, 10, -4 }, { 17188, 10, -4 }, { 25794, 10, -4 }, { 50724, 10, -4 }, { 42572, 10, -4 }, { 36104, 10, -4 }, { 40767, 10, -4 }, { 5116, 10, -4 }, { 7125, 10, -4 }, { -2843, 10, -4 }, { -432, 10, -3 }, { -16167, 10, -4 }, { 89246, 10, -4 }, { 80195, 10, -4 }, { -31535, 10, -4 }, { 97492, 10, -4 }, { -73989, 10, -4 }, { -52612, 10, -4 }, { -73942, 10, -4 } }, y { { 35727, 10, -4 }, { 34442, 10, -4 }, { 33946, 10, -4 }, { -7989, 10, -4 }, { -315, 10, -3 }, { -11307, 10, -4 }, { 6939, 10, -4 }, { -3412, 10, -4 }, { 8604, 10, -4 }, { 838, 10, -3 }, { -17437, 10, -4 }, { -1981, 10, -4 }, { -10403, 10, -4 }, { 5574, 10, -4 }, { -14714, 10, -4 }, { -4503, 10, -4 }, { 286, 10, -4 }, { -4811, 10, -4 }, { -12283, 10, -4 }, { -502, 10, -3 }, { 56, 10, -4 }, { 10091, 10, -4 }, { -26293, 10, -4 }, { 14463, 10, -4 }, { 6876, 10, -4 }, { -12154, 10, -4 }, { -33166, 10, -4 }, { -26085, 10, -4 }, { 29324, 10, -4 }, { -25644, 10, -4 }, { -21896, 10, -4 }, { 5222, 10, -4 }, { -9694, 10, -4 }, { -18117, 10, -4 }, { -3409, 10, -4 }, { 14374, 10, -4 }, { 9177, 10, -4 }, { -21343, 10, -4 }, { -21128, 10, -4 }, { 2492, 10, -4 }, { 1317, 10, -4 }, { -20128, 10, -4 }, { -2897, 10, -4 }, { 15452, 10, -4 }, { -32236, 10, -4 }, { 9531, 10, -4 }, { -6849, 10, -4 }, { -43989, 10, -4 }, { -31374, 10, -4 } }, z { { 7652, 10, -4 }, { -1357, 10, -4 }, { -13872, 10, -4 }, { -5043, 10, -4 }, { -449, 10, -4 }, { -964, 10, -4 }, { 12375, 10, -4 }, { -878, 10, -3 }, { -1509, 10, -4 }, { 708, 10, -4 }, { -9958, 10, -4 }, { 7574, 10, -4 }, { -12442, 10, -4 }, { 5668, 10, -4 }, { -3224, 10, -4 }, { -2682, 10, -4 }, { 1122, 10, -4 }, { -381, 10, -4 }, { 13, 10, -2 }, { 1801, 10, -4 }, { -6942, 10, -4 }, { 13564, 10, -4 }, { 2455, 10, -4 }, { -887, 10, -4 }, { 4138, 10, -4 }, { 3475, 10, -4 }, { 412, 10, -3 }, { 463, 10, -3 }, { -2092, 10, -4 }, { -2796, 10, -4 }, { -19427, 10, -4 }, { 1142, 10, -3 }, { 15286, 10, -4 }, { -15239, 10, -4 }, { -20854, 10, -4 }, { -709, 10, -4 }, { 1554, 10, -3 }, { -11755, 10, -4 }, { 5693, 10, -4 }, { 5629, 10, -4 }, { -11983, 10, -4 }, { 3995, 10, -4 }, { -14886, 10, -4 }, { 22609, 10, -4 }, { 1976, 10, -4 }, { 5353, 10, -4 }, { 3904, 10, -4 }, { 4984, 10, -4 }, { 5921, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "0353E82E00000001" }, { 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 { 854156, 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 { 50926, 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 { "10 15 18272368711352660774", "10050765 1 18265615386069774050", "100830 39 18410292505890329192", "10087517 78 18259984864174556621", "10290309 65 18131354059688077855", "10369192 42 17275110535230033967", "10411042 1 18121221150596993355", "10670039 82 18408036316894419713", "10835480 77 18272368616314448868", "11315181 36 17894350012284451167", "11497681 19 16700315646312200527", "12082328 90 18411135831873569966", "12107183 9 17684642139319583619", "12664476 115 18060135453040142273", "13073987 5 18335700516466561450", "13885169 127 18409167719045063850", "13911987 19 16773792559394799799", "14118638 360 18334572425889040554", "14251764 18 17530963614291260394", "14395042 24 18188224152306105761", "14598715 104 18130493189955325856", "14856354 85 18335144245261235879", "14933364 13 18343866632523217826", "15183329 4 17095521816735072986", "15328684 2 17822275856931992600", "15419008 145 18261099765546159152", "15419008 47 18131630114478994552", "16989713 51 17845366820617235191", "17686467 74 17968379077572743492", "17844677 252 18410018748990954989", "18608769 82 18271526497723998955", "19611394 137 18191875736746314339", "21033648 29 17917416610640705875", "21130935 74 18334854983925640266", "21315759 40 17313381249517137954", "21315763 129 18409731794031827980", "21315763 28 18335702767413838246", "21779490 94 17916014854161081968", "21792961 116 17846502504954890458", "22224240 67 16732978765508771818", "22956985 138 17616536603042727187", "23522609 53 17532112552402874540", "23559900 14 18411414047323257819", "249057 25 17603875524262665262", "3418910 222 18336559320931649252", "3663271 9 18186514385337607546", "4073 2 18339083691958921415", "44280117 145 17774156950371148679", "5104073 3 18336827472634549018", "58083652 198 15719393971300769148", "5969126 39 18341887537758820079", "6691757 9 16588313804027403826", "9831232 110 18198065777728532070", "9953998 17 18343308080774680435" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 54012, 10, -2 }, { 2561, 10, -2 }, { 335, 10, -2 }, { 98, 10, -2 }, { 4154, 10, -2 }, { 282, 10, -2 }, { -2, 10, -2 }, { 34, 10, -2 }, { 358, 10, -2 }, { -989, 10, -2 }, { -22, 10, -2 }, { 128, 10, -2 }, { 11, 10, -2 }, { 236, 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 { 1169316, 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 { 2952, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 83, 47, 30, 100, 74, 7, 90, 48, 62, 60, 70, 81, 73, 66, 28, 92, 9, 32, 79, 40, 49, 89, 93, 69, 99, 26, 6, 23, 11, 35, 54, 91, 3, 50, 33, 88, 5, 77, 46, 20, 34, 38, 87, 94, 8, 27, 59, 21, 2, 67, 56, 24, 22, 4, 64, 96, 97, 72, 75, 85, 36, 57, 42, 86, 15, 84, 37, 98, 53, 39, 12, 55, 13, 25, 29, 31, 51, 76, 103, 45, 43, 58, 68, 63, 82, 41, 102, 17, 95, 44, 101, 78, 10, 61, 19, 16, 52, 71, 65, 14, 80, 18 } } } } }, 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 { "36", "1 -0.34", "10 -0.62", "11 0.27", "12 0.27", "13 0.37", "14 0.37", "15 0.27", "16 0.37", "17 0.72", "18 0.41", "2 -0.34", "20 0.31", "21 0.16", "22 0.16", "23 -0.15", "24 0.48", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 1.16", "3 -0.34", "4 -0.81", "42 0.4", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.84", "6 -0.87", "7 -0.62", "8 -0.62", "9 -0.62" } }, { 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 { 72, 10, -1 } }, { 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 { "10", "1 4 cation", "1 6 donor", "1 8 acceptor", "3 6 9 18 cation", "3 9 10 24 cation", "4 5 7 8 17 cation", "6 19 20 23 26 27 28 rings", "6 4 5 11 12 13 14 rings", "6 7 8 17 21 22 25 rings", "6 9 10 18 19 20 24 rings" } } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }