PC-Compounds ::= { { id { id cid 56689955 }, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 10, 10, 10, 11, 12, 13, 13, 13, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 9, 11, 12, 6, 9, 11, 7, 9, 12, 8, 31, 32, 10, 33, 34, 13, 35, 36, 15, 37, 38, 14, 14, 16, 39, 40, 17, 18, 19, 41, 42, 43, 20, 44, 21, 45, 22, 46, 24, 47, 23, 48, 23, 49, 50, 25, 51, 26, 27, 28, 52, 29, 53, 30, 54, 30, 55, 56 }, order { double, 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, double, double, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 14, ltop 11, lbottom 12, right 17, rtop 44, rbottom 20, parity opposite, type planar }, planar { left 20, ltop 17, lbottom 47, right 24, rtop 51, rbottom 25, parity opposite, 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 { { 36076, 10, -4 }, { 3283, 10, -4 }, { -8695, 10, -4 }, { 19837, 10, -4 }, { 13793, 10, -4 }, { 30275, 10, -4 }, { 18161, 10, -4 }, { 33933, 10, -4 }, { 2414, 10, -3 }, { 20274, 10, -4 }, { 6567, 10, -4 }, { -2, 10, -4 }, { 44668, 10, -4 }, { -3519, 10, -4 }, { 24526, 10, -4 }, { 47674, 10, -4 }, { -16501, 10, -4 }, { 38075, 10, -4 }, { 14906, 10, -4 }, { -27207, 10, -4 }, { 42004, 10, -4 }, { 18833, 10, -4 }, { 32383, 10, -4 }, { -40155, 10, -4 }, { -5149, 10, -3 }, { -49562, 10, -4 }, { -64149, 10, -4 }, { -60293, 10, -4 }, { -74881, 10, -4 }, { -72953, 10, -4 }, { 39208, 10, -4 }, { 2682, 10, -3 }, { 10648, 10, -4 }, { 27395, 10, -4 }, { 37436, 10, -4 }, { 24953, 10, -4 }, { 11066, 10, -4 }, { 2777, 10, -3 }, { 4133, 10, -3 }, { 53862, 10, -4 }, { 38731, 10, -4 }, { 55382, 10, -4 }, { 513, 10, -2 }, { -19502, 10, -4 }, { 4566, 10, -3 }, { 4319, 10, -4 }, { -26179, 10, -4 }, { 52554, 10, -4 }, { 11343, 10, -4 }, { 3544, 10, -3 }, { -42865, 10, -4 }, { -4, 10, 0 }, { -65833, 10, -4 }, { -58815, 10, -4 }, { -84739, 10, -4 }, { -81313, 10, -4 } }, y { { 6969, 10, -4 }, { 38772, 10, -4 }, { -5573, 10, -4 }, { 22912, 10, -4 }, { 531, 10, -4 }, { 32741, 10, -4 }, { -1292, 10, -3 }, { 41026, 10, -4 }, { 995, 10, -3 }, { -21912, 10, -4 }, { 27288, 10, -4 }, { 2864, 10, -4 }, { 51519, 10, -4 }, { 16772, 10, -4 }, { -35909, 10, -4 }, { 60014, 10, -4 }, { 20013, 10, -4 }, { -38993, 10, -4 }, { -45765, 10, -4 }, { 10617, 10, -4 }, { -51933, 10, -4 }, { -58703, 10, -4 }, { -61788, 10, -4 }, { 13998, 10, -4 }, { 4883, 10, -4 }, { -8922, 10, -4 }, { 10056, 10, -4 }, { -17554, 10, -4 }, { 1427, 10, -4 }, { -1238, 10, -3 }, { 2766, 10, -3 }, { 39397, 10, -4 }, { -17409, 10, -4 }, { -1234, 10, -3 }, { 34382, 10, -4 }, { 46015, 10, -4 }, { -22387, 10, -4 }, { -17494, 10, -4 }, { 58039, 10, -4 }, { 46574, 10, -4 }, { 65356, 10, -4 }, { 67428, 10, -4 }, { 53826, 10, -4 }, { 30091, 10, -4 }, { -31392, 10, -4 }, { -43476, 10, -4 }, { 786, 10, -4 }, { -54333, 10, -4 }, { -66377, 10, -4 }, { -71863, 10, -4 }, { 24079, 10, -4 }, { -13472, 10, -4 }, { 20788, 10, -4 }, { -28304, 10, -4 }, { 5453, 10, -4 }, { -19099, 10, -4 } }, z { { 495, 10, -4 }, { -8549, 10, -4 }, { 2859, 10, -4 }, { -4394, 10, -4 }, { 1567, 10, -4 }, { -7213, 10, -4 }, { 5235, 10, -4 }, { 5057, 10, -4 }, { -717, 10, -4 }, { -6921, 10, -4 }, { -561, 10, -3 }, { 744, 10, -4 }, { 2081, 10, -4 }, { -2965, 10, -4 }, { -3219, 10, -4 }, { 1433, 10, -3 }, { -3985, 10, -4 }, { -2002, 10, -4 }, { -1014, 10, -4 }, { -1647, 10, -4 }, { 142, 10, -3 }, { 2407, 10, -4 }, { 3624, 10, -4 }, { -2703, 10, -4 }, { -362, 10, -4 }, { -889, 10, -4 }, { 2379, 10, -4 }, { 1327, 10, -4 }, { 4595, 10, -4 }, { 4068, 10, -4 }, { -1103, 10, -3 }, { -15217, 10, -4 }, { 11854, 10, -4 }, { 11128, 10, -4 }, { 13056, 10, -4 }, { 8914, 10, -4 }, { -12885, 10, -4 }, { -13616, 10, -4 }, { -6074, 10, -4 }, { -126, 10, -3 }, { 17694, 10, -4 }, { 12, 10, -1 }, { 226, 10, -2 }, { -6758, 10, -4 }, { -3676, 10, -4 }, { -1912, 10, -4 }, { 2332, 10, -4 }, { 2373, 10, -4 }, { 4129, 10, -4 }, { 629, 10, -3 }, { -5782, 10, -4 }, { -3296, 10, -4 }, { 284, 10, -3 }, { 846, 10, -4 }, { 673, 10, -3 }, { 5777, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0361052300000001" }, { 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 { 800842, 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 { 35522, 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 { "10074138 170 17478025612389724008", "10319688 140 18409451379933157887", "10319688 45 17617941327086965946", "10411042 1 18121501241422758983", "10622 236 18058424626993599631", "11136131 41 18263072387167510819", "11719270 70 18337668740805954969", "11963148 33 18335978688249918214", "12107183 9 17981618066009291529", "12293681 25 17896624858787230579", "13248334 5 18411138026448929096", "13692114 37 18193553595806074042", "13955234 65 18411984658617646593", "14790565 3 18050288373136480885", "15320467 1 18193277391314404843", "15400415 2 18122064471208872813", "15803439 3 17102047503559695374", "15927050 60 18197219354694004535", "16992752 21 17978803303067743422", "16993438 75 17613440364855027923", "17492 89 18338235960631491031", "17859628 70 18410293592717651637", "19319366 153 18271522125705605189", "20505436 4 17845375625568820773", "21049683 271 18336555898226991862", "21130935 74 18410020940822371659", "22311459 1 18410856547366979844", "23559900 14 18265325115405631937", "24180151 214 17843419606893480073", "249999 5 18412544335827152129", "32027 91 18264764356059351847", "3421961 26 18339079277001546983", "3627633 1 17618785756660387140", "4403749 210 17760362588978969849", "44280117 145 17402057691686085622", "4461854 278 17688045514644913235", "5309563 4 18122064208819982079", "6058803 2 18202565056317433169", "613672 6 17903608827639594967", "6673363 416 18052829040769159598", "6695519 79 17980505638781334673", "6697151 62 17977638958770581229", "6700243 42 17123412887557815182", "70251023 43 18263369083845227041", "77188 2 18122906426273632148", "7970288 3 18048598119165464899", "9658208 31 17908993445667093268" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 58982, 10, -2 }, { 1491, 10, -2 }, { 1056, 10, -2 }, { 81, 10, -2 }, { 365, 10, -1 }, { 546, 10, -2 }, { 6, 10, -2 }, { 79, 10, -2 }, { 293, 10, -2 }, { -2773, 10, -2 }, { 193, 10, -2 }, { -37, 10, -2 }, { -53, 10, -2 }, { 144, 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 { 1249592, 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 { 3262, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 9, 16, 13, 6, 10, 5, 11, 2, 7, 14, 17, 12, 3, 4, 8, 15 } } } } }, 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 { "40", "1 -0.57", "10 0.14", "11 0.62", "12 0.62", "14 0.03", "15 -0.14", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.18", "25 0.03", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 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