PC-Compounds ::= { { id { id cid 56394528 }, 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 }, element { s, o, 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, 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 }, charge { { aid 4, value -1 }, { aid 8, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 16, 17, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27 }, aid2 { 19, 22, 13, 14, 8, 8, 9, 10, 13, 11, 12, 14, 23, 11, 28, 29, 12, 30, 31, 32, 33, 34, 35, 15, 16, 20, 21, 24, 36, 37, 18, 25, 26, 38, 19, 39, 40, 41, 42, 23, 43, 27, 44, 23, 27, 51, 52, 53, 45, 46, 47, 48, 49, 50, 54 }, order { single, single, double, double, single, double, 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, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, 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, 50, 51, 52, 53, 54 }, conformers { { x { { -42896, 10, -4 }, { 15527, 10, -4 }, { 52719, 10, -4 }, { -16815, 10, -4 }, { -20289, 10, -4 }, { 23551, 10, -4 }, { 45079, 10, -4 }, { -17655, 10, -4 }, { 37243, 10, -4 }, { 2101, 10, -3 }, { 47536, 10, -4 }, { 31603, 10, -4 }, { 13698, 10, -4 }, { 54724, 10, -4 }, { -11, 10, -4 }, { 68357, 10, -4 }, { -64361, 10, -4 }, { -60702, 10, -4 }, { -46443, 10, -4 }, { -2545, 10, -4 }, { -1047, 10, -3 }, { -25994, 10, -4 }, { -15537, 10, -4 }, { 77724, 10, -4 }, { -78446, 10, -4 }, { -63146, 10, -4 }, { -23461, 10, -4 }, { 37976, 10, -4 }, { 39101, 10, -4 }, { 21089, 10, -4 }, { 11135, 10, -4 }, { 47189, 10, -4 }, { 57545, 10, -4 }, { 31452, 10, -4 }, { 29569, 10, -4 }, { 67488, 10, -4 }, { 72426, 10, -4 }, { -57286, 10, -4 }, { -67857, 10, -4 }, { -61909, 10, -4 }, { -45138, 10, -4 }, { -3925, 10, -3 }, { 5555, 10, -4 }, { -862, 10, -3 }, { -86014, 10, -4 }, { -80664, 10, -4 }, { -79424, 10, -4 }, { -68911, 10, -4 }, { -5274, 10, -3 }, { -66902, 10, -4 }, { 74168, 10, -4 }, { 87651, 10, -4 }, { 78863, 10, -4 }, { -31425, 10, -4 } }, y { { -8835, 10, -4 }, { -29216, 10, -4 }, { 29641, 10, -4 }, { -625, 10, -4 }, { -2227, 10, -3 }, { -9489, 10, -4 }, { 876, 10, -3 }, { -11911, 10, -4 }, { -1175, 10, -3 }, { 3114, 10, -4 }, { -5524, 10, -4 }, { 13656, 10, -4 }, { -18912, 10, -4 }, { 17634, 10, -4 }, { -1646, 10, -3 }, { 11787, 10, -4 }, { 24814, 10, -4 }, { 11448, 10, -4 }, { 6901, 10, -4 }, { -15328, 10, -4 }, { -15273, 10, -4 }, { -11816, 10, -4 }, { -13004, 10, -4 }, { 22618, 10, -4 }, { 29536, 10, -4 }, { 23456, 10, -4 }, { -12951, 10, -4 }, { -7296, 10, -4 }, { -22491, 10, -4 }, { 827, 10, -4 }, { 7006, 10, -4 }, { -10403, 10, -4 }, { -7027, 10, -4 }, { 1631, 10, -3 }, { 22788, 10, -4 }, { 3951, 10, -4 }, { 7467, 10, -4 }, { 32505, 10, -4 }, { 3743, 10, -4 }, { 12618, 10, -4 }, { 5437, 10, -4 }, { 14442, 10, -4 }, { -16482, 10, -4 }, { -16146, 10, -4 }, { 22343, 10, -4 }, { 39199, 10, -4 }, { 30732, 10, -4 }, { 14928, 10, -4 }, { 22275, 10, -4 }, { 32465, 10, -4 }, { 27217, 10, -4 }, { 18432, 10, -4 }, { 30538, 10, -4 }, { -12206, 10, -4 } }, z { { 6557, 10, -4 }, { -1884, 10, -3 }, { 4569, 10, -4 }, { 29994, 10, -4 }, { 31156, 10, -4 }, { -9243, 10, -4 }, { -2196, 10, -4 }, { 24624, 10, -4 }, { -13876, 10, -4 }, { -2126, 10, -4 }, { -4515, 10, -4 }, { -5147, 10, -4 }, { -12372, 10, -4 }, { 2601, 10, -4 }, { -7604, 10, -4 }, { 5373, 10, -4 }, { -5408, 10, -4 }, { 1346, 10, -4 }, { -1724, 10, -4 }, { 6065, 10, -4 }, { -16758, 10, -4 }, { 1427, 10, -4 }, { 10581, 10, -4 }, { 1013, 10, -3 }, { -1766, 10, -4 }, { -20606, 10, -4 }, { -12244, 10, -4 }, { -23873, 10, -4 }, { -14943, 10, -4 }, { 8592, 10, -4 }, { -478, 10, -3 }, { 53, 10, -2 }, { -8635, 10, -4 }, { -15787, 10, -4 }, { 543, 10, -4 }, { 12967, 10, -4 }, { -3819, 10, -4 }, { -2058, 10, -4 }, { -1824, 10, -4 }, { 12197, 10, -4 }, { -12465, 10, -4 }, { 1638, 10, -4 }, { 13238, 10, -4 }, { -27434, 10, -4 }, { -5073, 10, -4 }, { -6416, 10, -4 }, { 9075, 10, -4 }, { -24351, 10, -4 }, { -23765, 10, -4 }, { -2559, 10, -3 }, { 19415, 10, -4 }, { 12083, 10, -4 }, { 2648, 10, -4 }, { -19605, 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 "035C832000000001" }, { 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 { 714774, 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 { 50849, 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 { "10673678 19 18131071502716400271", "10692045 39 17023460829034775731", "12633257 1 16515686701288793942", "13540713 5 15768113193651433807", "13673619 4 9871746897129234047", "13690498 29 16700594909660199127", "13911987 19 16845855677066814007", "14123256 34 7853579019332872732", "14251764 30 9295289443323835533", "14556957 393 16486983847440975337", "14739800 52 17896876561372177233", "14767858 380 16415478234025577887", "14931854 50 16917074360459041112", "15064981 113 15984559866404606300", "15238133 3 17676777530161349668", "15537594 2 12973892550128537002", "16994733 274 18412255126168047397", "17492 54 16917345914361848159", "19246450 95 14057264361015908781", "19438510 23 18335699421360242217", "20511986 3 17703782670228163278", "20621476 21 10087633810894916077", "20642791 239 17203601606316636635", "20715895 44 18342738503164358332", "21033648 29 18187652413978964310", "21304303 64 17917162636988717721", "21475661 188 18260554420104118933", "23559900 14 17823155444195302583", "24180151 46 15502930810559174101", "2838139 119 18340202973859069165", "2916195 48 18261397724422196231", "312425 54 17458340862496765546", "3633792 109 17775007852143143694", "465052 167 11674886580116500167", "5372103 7 18343579616928458397", "54039377 194 11963381930766600800", "58260988 114 7925644340280496559", "6058803 2 15551944779487761087", "636775 8 10737553987807814744", "6691757 9 16660638596323213211", "7970288 3 10953726816385522964", "9896288 288 13046758194564484199", "999808 66 11746926582079329024" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 52108, 10, -2 }, { 1944, 10, -2 }, { 337, 10, -2 }, { 21, 10, -1 }, { 55, 10, -2 }, { 134, 10, -2 }, { 149, 10, -2 }, { 2623, 10, -2 }, { -61, 10, -2 }, { -92, 10, -2 }, { -48, 10, -2 }, { -173, 10, -2 }, { -127, 10, -2 }, { 37, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1052794, 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 { 3077, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 137, 96, 150, 125, 73, 146, 163, 130, 152, 47, 144, 64, 168, 105, 37, 41, 109, 75, 71, 63, 142, 95, 86, 164, 140, 162, 128, 46, 100, 110, 127, 32, 93, 90, 120, 154, 161, 156, 157, 36, 89, 106, 77, 123, 124, 167, 65, 151, 153, 70, 66, 133, 78, 72, 129, 99, 62, 13, 79, 159, 119, 160, 83, 112, 81, 56, 114, 44, 27, 84, 54, 111, 42, 59, 60, 3, 43, 11, 38, 61, 69, 149, 134, 31, 92, 104, 135, 101, 97, 113, 20, 132, 55, 58, 18, 50, 4, 136, 91, 49, 158, 121, 116, 94, 98, 24, 117, 138, 29, 6, 12, 76, 74, 139, 28, 147, 40, 88, 67, 115, 107, 51, 82, 2, 143, 155, 68, 10, 166, 48, 165, 52, 141, 108, 9, 26, 53, 126, 57, 85, 33, 145, 131, 21, 87, 35, 39, 103, 30, 19, 148, 118, 22, 17, 122, 15, 16, 34, 45, 102, 80, 23, 8, 25, 7, 14, 5 } } } } }, 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 { "25", "1 -0.33", "10 0.3", "11 0.3", "12 0.3", "13 0.54", "14 0.57", "15 0.09", "16 0.06", "19 0.23", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.1", "23 0.13", "27 -0.15", "3 -0.57", "4 -0.52", "43 0.15", "44 0.15", "5 -0.52", "54 0.15", "6 -0.66", "7 -0.66", "8 0.91", "9 0.3" } }, { 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 { 102, 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 2 acceptor", "1 24 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 4 anion", "1 5 acceptor", "3 17 25 26 hydrophobe", "4 1 17 18 19 hydrophobe", "6 15 20 21 22 23 27 rings", "6 6 7 9 10 11 12 rings" } } }, count { heavy-atom 27, 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 1 } } }