PC-Compounds ::= { { id { id cid 70674584 }, 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 }, element { o, o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 17, 19, 19, 19, 20, 20, 22, 22, 23, 23, 24, 25, 25, 25, 26, 26, 27, 27, 28, 29, 29, 29, 30, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34, 35, 35, 35 }, aid2 { 20, 21, 10, 47, 18, 21, 28, 53, 9, 32, 12, 13, 18, 16, 24, 31, 11, 19, 21, 14, 17, 16, 17, 15, 36, 37, 18, 20, 16, 22, 38, 25, 39, 40, 41, 42, 23, 43, 24, 26, 27, 44, 45, 46, 28, 29, 30, 48, 30, 31, 49, 50, 51, 52, 33, 34, 35, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 2, top 19, bottom 11, below 21, parity counterclockwise, type tetrahedral }, planar { left 9, ltop -1, lbottom 6, right 31, rtop 29, rbottom 52, 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, 59, 60, 61, 62 }, conformers { { x { { 61594, 10, -4 }, { 51865, 10, -4 }, { 24066, 10, -4 }, { 71731, 10, -4 }, { -52661, 10, -4 }, { -5412, 10, -3 }, { 14587, 10, -4 }, { 72, 10, -4 }, { -50019, 10, -4 }, { 53104, 10, -4 }, { 39606, 10, -4 }, { 15995, 10, -4 }, { 493, 10, -4 }, { 38531, 10, -4 }, { -6278, 10, -4 }, { 2874, 10, -4 }, { 27888, 10, -4 }, { 25134, 10, -4 }, { 59333, 10, -4 }, { 50512, 10, -4 }, { 62815, 10, -4 }, { -1949, 10, -3 }, { -23034, 10, -4 }, { -12876, 10, -4 }, { 50595, 10, -4 }, { -3636, 10, -3 }, { -16626, 10, -4 }, { -39774, 10, -4 }, { -4729, 10, -3 }, { -29907, 10, -4 }, { -5092, 10, -3 }, { -53099, 10, -4 }, { -3852, 10, -3 }, { -62151, 10, -4 }, { -57668, 10, -4 }, { -186, 10, -4 }, { -2956, 10, -4 }, { 28819, 10, -4 }, { 6114, 10, -3 }, { 69115, 10, -4 }, { 48054, 10, -4 }, { 54046, 10, -4 }, { -26535, 10, -4 }, { 47748, 10, -4 }, { 56192, 10, -4 }, { 41641, 10, -4 }, { 60404, 10, -4 }, { -9105, 10, -4 }, { -44475, 10, -4 }, { -56481, 10, -4 }, { -32365, 10, -4 }, { -54527, 10, -4 }, { -53057, 10, -4 }, { -37033, 10, -4 }, { -35122, 10, -4 }, { -31869, 10, -4 }, { -6263, 10, -3 }, { -7234, 10, -3 }, { -58707, 10, -4 }, { -57153, 10, -4 }, { -67971, 10, -4 }, { -51491, 10, -4 } }, y { { 18996, 10, -4 }, { -12276, 10, -4 }, { 30623, 10, -4 }, { 5046, 10, -4 }, { -37662, 10, -4 }, { 19064, 10, -4 }, { 10487, 10, -4 }, { -21063, 10, -4 }, { 1154, 10, -3 }, { -3989, 10, -4 }, { 1413, 10, -4 }, { -2334, 10, -4 }, { 13326, 10, -4 }, { 13854, 10, -4 }, { 532, 10, -4 }, { -8644, 10, -4 }, { -7125, 10, -4 }, { 19275, 10, -4 }, { -12188, 10, -4 }, { 22568, 10, -4 }, { 699, 10, -3 }, { -3177, 10, -4 }, { -16089, 10, -4 }, { -2476, 10, -3 }, { -24007, 10, -4 }, { -20465, 10, -4 }, { -37494, 10, -4 }, { -33278, 10, -4 }, { -11581, 10, -4 }, { -41786, 10, -4 }, { -991, 10, -4 }, { 32816, 10, -4 }, { 35935, 10, -4 }, { 35565, 10, -4 }, { 40879, 10, -4 }, { 15578, 10, -4 }, { 21811, 10, -4 }, { -17129, 10, -4 }, { -6, 10, -1 }, { -16042, 10, -4 }, { 32932, 10, -4 }, { 22396, 10, -4 }, { 3972, 10, -4 }, { -30047, 10, -4 }, { -30611, 10, -4 }, { -21027, 10, -4 }, { -16666, 10, -4 }, { -4437, 10, -3 }, { -7049, 10, -4 }, { -1716, 10, -3 }, { -51827, 10, -4 }, { -4407, 10, -4 }, { -46781, 10, -4 }, { 46688, 10, -4 }, { 30907, 10, -4 }, { 3263, 10, -3 }, { 4629, 10, -3 }, { 31996, 10, -4 }, { 30555, 10, -4 }, { 51656, 10, -4 }, { 38318, 10, -4 }, { 38574, 10, -4 } }, z { { 2691, 10, -4 }, { 16223, 10, -4 }, { -13049, 10, -4 }, { 17064, 10, -4 }, { 78, 10, -4 }, { 9341, 10, -4 }, { -678, 10, -3 }, { 2621, 10, -4 }, { -175, 10, -3 }, { 464, 10, -3 }, { 793, 10, -4 }, { -173, 10, -3 }, { -10187, 10, -4 }, { -421, 10, -3 }, { -6524, 10, -4 }, { -1566, 10, -4 }, { 2001, 10, -4 }, { -846, 10, -3 }, { -6684, 10, -4 }, { -5858, 10, -4 }, { 8821, 10, -4 }, { -7334, 10, -4 }, { -3085, 10, -4 }, { 1853, 10, -4 }, { -10362, 10, -4 }, { -3659, 10, -4 }, { 6007, 10, -4 }, { 581, 10, -4 }, { -8803, 10, -4 }, { 5413, 10, -4 }, { 1239, 10, -4 }, { 597, 10, -3 }, { 2624, 10, -4 }, { -6029, 10, -4 }, { 18108, 10, -4 }, { -20871, 10, -4 }, { -4204, 10, -4 }, { 6062, 10, -4 }, { -15561, 10, -4 }, { -352, 10, -3 }, { -3322, 10, -4 }, { -16221, 10, -4 }, { -11384, 10, -4 }, { -1696, 10, -4 }, { -17091, 10, -4 }, { -15883, 10, -4 }, { 17775, 10, -4 }, { 9836, 10, -4 }, { -18378, 10, -4 }, { -10913, 10, -4 }, { 8772, 10, -4 }, { 11112, 10, -4 }, { 3437, 10, -4 }, { 1142, 10, -4 }, { -65, 10, -2 }, { 10688, 10, -4 }, { -8218, 10, -4 }, { -413, 10, -3 }, { -15145, 10, -4 }, { 16246, 10, -4 }, { 20831, 10, -4 }, { 26864, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0436689800000001" }, { 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 { 1044496, 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 { 71297, 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 18410579517818466868", "10906281 52 18041289850348647950", "11135609 201 17987528005628198249", "11136131 41 17899130508859668219", "12107183 9 18262231127865113610", "12128747 34 18202560674806959776", "13383665 225 18189069702443719668", "13782708 43 11530486631582770332", "14020679 6 17603599503620471283", "14790565 3 18193276287179566943", "15021287 119 16950563285343568885", "15064981 113 17989203742166921471", "15183329 4 18187077386535295454", "15419008 42 18059301945901429790", "15776043 110 18040718047787219833", "16067689 134 18122635950296476148", "16112460 7 18334293154135022601", "17844677 252 18263368151610840430", "19246450 95 17828744167378092272", "19301679 30 18193288592230150395", "21130935 74 18337382829987910106", "23522609 53 17822874060003418044", "23559900 14 18264200486677363614", "23569914 152 16839688339846862564", "23569943 247 16662302106134907738", "24771293 8 18335415812318035508", "3004659 81 18041276690653489646", "3117164 225 18409171008436098576", "4073 2 18409731781379190490", "4144715 1 18410302431634129474", "4197921 191 18115593789022024837", "460360 51 18189355604413236862", "5028188 123 18337401522128505668", "5104073 3 18262790887048029360", "6086070 43 16343687838276706482", "6700243 42 11315435213927451331", "7226269 152 18131633353163676273", "9981440 41 18335994056702271697" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 67012, 10, -2 }, { 1794, 10, -2 }, { 551, 10, -2 }, { 114, 10, -2 }, { 93, 10, -1 }, { 34, 10, -2 }, { -25, 10, -2 }, { -999, 10, -2 }, { -424, 10, -2 }, { -1121, 10, -2 }, { -91, 10, -2 }, { 48, 10, -2 }, { -5, 10, -1 }, { -127, 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 { 1484225, 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 { 3593, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 3, 8, 6, 20, 17, 14, 5, 10, 15, 11, 16, 13, 12, 19, 7, 18, 4, 2, 9 } } } } }, 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 -0.43", "10 0.48", "11 -0.14", "12 0.08", "13 0.44", "14 -0.12", "15 -0.14", "16 0.34", "17 -0.15", "18 0.62", "2 -0.68", "20 0.42", "21 0.66", "22 -0.15", "24 0.31", "26 -0.14", "27 -0.15", "28 0.08", "29 0.2", "3 -0.57", "30 -0.15", "31 0.33", "32 0.28", "38 0.15", "4 -0.57", "43 0.15", "47 0.4", "48 0.15", "5 -0.53", "51 0.15", "52 0.06", "53 0.45", "6 -0.22", "7 -0.47", "8 -0.62", "9 -0.51" } }, { 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 { 58, 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 { "14", "1 2 acceptor", "1 2 donor", "1 25 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 8 acceptor", "1 9 acceptor", "4 32 33 34 35 hydrophobe", "5 7 12 13 15 16 rings", "6 1 10 11 14 20 21 rings", "6 23 24 26 27 28 30 rings", "6 7 11 12 14 17 18 rings", "6 8 15 16 22 23 24 rings" } } }, count { heavy-atom 35, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 16 } } }