PC-Compounds ::= { { id { id cid 1023334 }, 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 }, element { o, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 17, 17, 18, 19, 19, 19, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28 }, aid2 { 13, 18, 28, 16, 12, 13, 42, 14, 16, 43, 7, 8, 12, 29, 9, 30, 31, 10, 32, 33, 11, 34, 35, 11, 36, 37, 38, 39, 40, 41, 14, 15, 18, 44, 17, 20, 22, 24, 20, 21, 25, 45, 23, 26, 23, 46, 47, 27, 48, 49, 50, 51, 52, 53, 54, 28, 55, 56 }, 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, double, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 14, ltop 5, lbottom 13, right 15, rtop 18, rbottom 44, parity any, 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 }, conformers { { x { { 849, 10, -3 }, { 26379, 10, -4 }, { -16291, 10, -4 }, { 11551, 10, -4 }, { -14723, 10, -4 }, { 34141, 10, -4 }, { 38713, 10, -4 }, { 42265, 10, -4 }, { 53732, 10, -4 }, { 57278, 10, -4 }, { 61771, 10, -4 }, { 192, 10, -2 }, { 6708, 10, -4 }, { -1208, 10, -4 }, { 559, 10, -3 }, { -21456, 10, -4 }, { -3617, 10, -3 }, { 19708, 10, -4 }, { -56601, 10, -4 }, { -42791, 10, -4 }, { -63475, 10, -4 }, { -4273, 10, -3 }, { -56538, 10, -4 }, { 281, 10, -2 }, { -63807, 10, -4 }, { -78257, 10, -4 }, { 40998, 10, -4 }, { 3942, 10, -3 }, { 35953, 10, -4 }, { 33489, 10, -4 }, { 36272, 10, -4 }, { 3937, 10, -3 }, { 40022, 10, -4 }, { 56736, 10, -4 }, { 5606, 10, -3 }, { 59775, 10, -4 }, { 62768, 10, -4 }, { 60598, 10, -4 }, { 72429, 10, -4 }, { 16955, 10, -4 }, { 15923, 10, -4 }, { 9542, 10, -4 }, { -19665, 10, -4 }, { 216, 10, -4 }, { -37416, 10, -4 }, { -37793, 10, -4 }, { -61755, 10, -4 }, { 25448, 10, -4 }, { -71299, 10, -4 }, { -56981, 10, -4 }, { -68692, 10, -4 }, { -82072, 10, -4 }, { -83436, 10, -4 }, { -80912, 10, -4 }, { 50288, 10, -4 }, { 46218, 10, -4 } }, y { { -317, 10, -4 }, { -19247, 10, -4 }, { 10705, 10, -4 }, { 8081, 10, -4 }, { -10744, 10, -4 }, { 16405, 10, -4 }, { 11104, 10, -4 }, { 28776, 10, -4 }, { 8355, 10, -4 }, { 25997, 10, -4 }, { 20647, 10, -4 }, { 19584, 10, -4 }, { -1127, 10, -4 }, { -12346, 10, -4 }, { -23375, 10, -4 }, { 745, 10, -4 }, { 547, 10, -4 }, { -24951, 10, -4 }, { 12293, 10, -4 }, { 1249, 10, -3 }, { 156, 10, -4 }, { -11586, 10, -4 }, { -11784, 10, -4 }, { -32006, 10, -4 }, { 25202, 10, -4 }, { -308, 10, -4 }, { -30573, 10, -4 }, { -22725, 10, -4 }, { 8557, 10, -4 }, { 1825, 10, -4 }, { 18391, 10, -4 }, { 3201, 10, -3 }, { 37108, 10, -4 }, { 5194, 10, -4 }, { 61, 10, -4 }, { 18707, 10, -4 }, { 35187, 10, -4 }, { 28486, 10, -4 }, { 18131, 10, -4 }, { 27481, 10, -4 }, { 23063, 10, -4 }, { 6685, 10, -4 }, { -18421, 10, -4 }, { -3152, 10, -3 }, { 21933, 10, -4 }, { -21062, 10, -4 }, { -21318, 10, -4 }, { -3752, 10, -3 }, { 26765, 10, -4 }, { 33767, 10, -4 }, { 25329, 10, -4 }, { -10575, 10, -4 }, { 5272, 10, -4 }, { 3856, 10, -4 }, { -34721, 10, -4 }, { -18901, 10, -4 } }, z { { -18935, 10, -4 }, { -895, 10, -3 }, { -8223, 10, -4 }, { 2447, 10, -4 }, { 623, 10, -4 }, { -1469, 10, -4 }, { 12186, 10, -4 }, { -5528, 10, -4 }, { 12426, 10, -4 }, { -526, 10, -3 }, { 8302, 10, -4 }, { -1295, 10, -4 }, { -6799, 10, -4 }, { -76, 10, -3 }, { 2874, 10, -4 }, { -3217, 10, -4 }, { -1146, 10, -4 }, { 1317, 10, -4 }, { 2746, 10, -4 }, { 79, 10, -3 }, { 2726, 10, -4 }, { -1211, 10, -4 }, { 749, 10, -4 }, { 9472, 10, -4 }, { 4862, 10, -4 }, { 4806, 10, -4 }, { 3826, 10, -4 }, { -736, 10, -3 }, { -8938, 10, -4 }, { 14755, 10, -4 }, { 20024, 10, -4 }, { -15597, 10, -4 }, { 1255, 10, -4 }, { 22479, 10, -4 }, { 5645, 10, -4 }, { -13069, 10, -4 }, { -7599, 10, -4 }, { 15885, 10, -4 }, { 7929, 10, -4 }, { 596, 10, -3 }, { -11156, 10, -4 }, { 12311, 10, -4 }, { 5068, 10, -4 }, { 7681, 10, -4 }, { 865, 10, -4 }, { -3089, 10, -4 }, { 623, 10, -4 }, { 18385, 10, -4 }, { -2967, 10, -4 }, { 4546, 10, -4 }, { 14659, 10, -4 }, { 4529, 10, -4 }, { -3063, 10, -4 }, { 14577, 10, -4 }, { 7462, 10, -4 }, { -14834, 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 "000F9D6600000001" }, { 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 { 630414, 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 { 40603, 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 { "10411042 1 17977947887521924690", "10595046 47 18413107282287238535", "10835480 77 18335414644060388445", "10906281 52 18041570246887679532", "12107183 9 17979922605877763465", "12788726 201 17275112687177571633", "13073987 5 18411142412201232721", "13533116 47 18343582927872742977", "13785724 45 17981328889597250806", "14170010 4 18334579031595740319", "14739800 52 18060412517222914929", "14790565 3 18120659290752641684", "14849402 71 18335991899784773636", "15420108 30 18270669974419737630", "15475509 35 16661197036840516962", "15664445 248 18127703625665985606", "15927050 60 18339361993403654710", "17844677 252 18339930299364981417", "20554085 129 17917421090977625592", "20642791 35 18411986828304261246", "21033648 144 18334569145182600607", "21033648 29 17241041012577136087", "21421861 104 18261381210109419682", "21452121 103 18410572877234622091", "21792934 111 18261116215576792873", "21859007 373 17314492748604255789", "22182313 1 17604693487551198551", "22224240 67 18338512061818527109", "23559900 14 18339358565676425771", "244849 19 17823157694710115435", "25147074 1 18130491016311652855", "3411729 13 18410292523582063722", "34797466 226 17917999343335298999", "350125 39 18264492793366201797", "4073 2 18260554463180606827", "4093350 32 17489593333554080934", "42630746 31 18411417315202773126", "4340502 62 18410854386840057550", "5104073 3 18337401448670482265", "5109719 28 18195540396090487177", "513532 50 18059584581273216246", "5265222 85 17976831101429942612", "5385378 56 18410290320363918472", "59755656 215 18411141346484860428", "67856867 119 18411139104664802095", "8272917 22 18411418419315044020" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 54866, 10, -2 }, { 1799, 10, -2 }, { 37, 10, -1 }, { 101, 10, -2 }, { 2307, 10, -2 }, { 119, 10, -2 }, { -6, 10, -2 }, { -956, 10, -2 }, { 398, 10, -2 }, { -61, 10, -1 }, { 24, 10, -2 }, { -93, 10, -2 }, { -5, 10, -2 }, { -3, 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 { 1168493, 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 { 3038, 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, 147, 42, 32, 149, 69, 56, 101, 105, 10, 15, 52, 37, 130, 150, 16, 145, 27, 94, 83, 143, 74, 34, 141, 44, 138, 12, 125, 146, 97, 50, 39, 134, 22, 108, 133, 120, 85, 54, 136, 18, 95, 63, 144, 107, 132, 11, 114, 112, 80, 110, 91, 106, 17, 104, 61, 126, 96, 28, 142, 21, 88, 93, 123, 81, 87, 35, 115, 66, 98, 121, 79, 40, 113, 75, 118, 29, 4, 8, 137, 131, 111, 92, 71, 117, 73, 47, 135, 62, 128, 2, 72, 33, 57, 109, 6, 124, 99, 48, 55, 100, 53, 43, 67, 26, 148, 86, 46, 127, 30, 68, 9, 41, 3, 90, 89, 36, 84, 7, 140, 139, 20, 45, 70, 102, 19, 14, 129, 60, 103, 38, 49, 59, 65, 5, 78, 51, 119, 25, 82, 13, 76, 122, 116, 58, 64, 31, 24, 77, 23 } } } } }, 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 { "31", "1 -0.57", "12 0.3", "13 0.62", "14 0.12", "15 -0.11", "16 0.54", "17 0.09", "18 0.09", "19 -0.14", "2 -0.28", "20 -0.15", "21 -0.14", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.14", "26 0.14", "27 -0.15", "28 -0.01", "3 -0.57", "4 -0.73", "42 0.37", "43 0.37", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.54", "55 0.15", "56 0.15" } }, { 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 { 92, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "5 2 18 24 27 28 rings", "6 17 19 20 21 22 23 rings", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 4 } } }