PC-Compounds ::= { { id { id cid 52901564 }, 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 }, element { s, o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 14, 14, 14, 16, 16, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 12, 13, 15, 4, 12, 13, 13, 15, 36, 17, 19, 22, 27, 9, 10, 12, 29, 11, 30, 31, 11, 32, 33, 34, 35, 15, 16, 18, 17, 20, 21, 19, 37, 22, 23, 38, 24, 39, 25, 24, 40, 41, 26, 42, 28, 43, 28, 44, 45 }, order { single, single, double, single, double, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, double, double, single, single, single, single, double, 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 }, conformers { { x { { 3459, 10, -3 }, { 6451, 10, -4 }, { 47255, 10, -4 }, { 3406, 10, -3 }, { 12469, 10, -4 }, { -3697, 10, -3 }, { -29376, 10, -4 }, { 62559, 10, -4 }, { 68658, 10, -4 }, { 74537, 10, -4 }, { 82324, 10, -4 }, { 48904, 10, -4 }, { 26401, 10, -4 }, { -10426, 10, -4 }, { 3509, 10, -4 }, { -17485, 10, -4 }, { -30921, 10, -4 }, { -16633, 10, -4 }, { -29806, 10, -4 }, { -11486, 10, -4 }, { -37929, 10, -4 }, { -37, 10, -1 }, { -1873, 10, -3 }, { -31966, 10, -4 }, { -50701, 10, -4 }, { -56981, 10, -4 }, { -3583, 10, -3 }, { -49475, 10, -4 }, { 62631, 10, -4 }, { 67818, 10, -4 }, { 6543, 10, -3 }, { 73215, 10, -4 }, { 78605, 10, -4 }, { 8771, 10, -3 }, { 89088, 10, -4 }, { 8848, 10, -4 }, { -1127, 10, -3 }, { -1126, 10, -4 }, { -48312, 10, -4 }, { -14056, 10, -4 }, { -3769, 10, -3 }, { -56611, 10, -4 }, { -67701, 10, -4 }, { -29528, 10, -4 }, { -54157, 10, -4 } }, y { { -10502, 10, -4 }, { 15861, 10, -4 }, { 1048, 10, -4 }, { 4989, 10, -4 }, { 1328, 10, -4 }, { 6295, 10, -4 }, { -27888, 10, -4 }, { -12924, 10, -4 }, { -7226, 10, -4 }, { -6684, 10, -4 }, { -7634, 10, -4 }, { -7037, 10, -4 }, { -322, 10, -4 }, { 8521, 10, -4 }, { 9024, 10, -4 }, { 19914, 10, -4 }, { 18324, 10, -4 }, { -3887, 10, -4 }, { -4452, 10, -4 }, { 32621, 10, -4 }, { 29646, 10, -4 }, { -16965, 10, -4 }, { 43772, 10, -4 }, { 4228, 10, -3 }, { -17357, 10, -4 }, { -29757, 10, -4 }, { -39764, 10, -4 }, { -41223, 10, -4 }, { -23899, 10, -4 }, { -13594, 10, -4 }, { 2925, 10, -4 }, { 3654, 10, -4 }, { -12613, 10, -4 }, { -17091, 10, -4 }, { 669, 10, -4 }, { -3854, 10, -4 }, { -1273, 10, -3 }, { 34169, 10, -4 }, { 28741, 10, -4 }, { 53571, 10, -4 }, { 50926, 10, -4 }, { -8464, 10, -4 }, { -3049, 10, -3 }, { -48397, 10, -4 }, { -50994, 10, -4 } }, z { { 8189, 10, -4 }, { -18383, 10, -4 }, { -10857, 10, -4 }, { -12217, 10, -4 }, { -971, 10, -4 }, { 3884, 10, -4 }, { 241, 10, -3 }, { 3169, 10, -4 }, { 16145, 10, -4 }, { -4294, 10, -4 }, { 8993, 10, -4 }, { -605, 10, -4 }, { -2927, 10, -4 }, { -4154, 10, -4 }, { -8479, 10, -4 }, { -62, 10, -4 }, { 3932, 10, -4 }, { -4214, 10, -4 }, { -137, 10, -4 }, { 113, 10, -4 }, { 7997, 10, -4 }, { 101, 10, -4 }, { 4224, 10, -4 }, { 8171, 10, -4 }, { -1933, 10, -4 }, { -1569, 10, -4 }, { 2692, 10, -4 }, { 782, 10, -4 }, { 2829, 10, -4 }, { 24994, 10, -4 }, { 1876, 10, -3 }, { -7704, 10, -4 }, { -12532, 10, -4 }, { 10292, 10, -4 }, { 11162, 10, -4 }, { 7001, 10, -4 }, { -753, 10, -3 }, { -2765, 10, -4 }, { 11137, 10, -4 }, { 4378, 10, -4 }, { 11401, 10, -4 }, { -3868, 10, -4 }, { -3137, 10, -4 }, { 4557, 10, -4 }, { 1103, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "032736BC00000001" }, { 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 { 841544, 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 { 50781, 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 18338800121022950252", "10100884 174 18261386815190668586", "10290309 65 17832990442556166260", "10319926 262 18271233955381165640", "10411042 1 18267866267250613619", "10595046 47 18335424573997889676", "1100329 8 18339933697143574745", "11056379 131 18340217297100065621", "11135609 149 17693635414997051055", "11315181 36 18333731299889060532", "11963148 33 17619627320884116766", "12082328 90 18341892962481778390", "12144600 37 18270966748850756222", "12523318 42 18342738490189616792", "12616971 3 17531541884340194940", "12760667 363 18337388344282864607", "12788726 201 18264786491635408847", "12988421 55 17836088875267121529", "13540713 5 18189073008524396284", "13631057 29 18408317796293016514", "13782708 43 17917714613037226094", "14068700 675 18334857272277356918", "14705955 166 17418105278192104099", "14844126 61 18408610240821644129", "14849402 71 18187655717758952404", "14856354 85 18341331098627601236", "14866123 147 18411990161483388395", "15042514 8 18412270532342332261", "15131766 46 15506083247386043373", "15250474 111 18333453127737023102", "15326921 28 17831004733637532448", "15348495 7 18271801290712428408", "15419008 47 18059570338977144194", "15876981 60 18408047311858204293", "16087824 20 18339080390490164641", "16992752 21 18338808917684717222", "17686467 74 18338227272171634064", "17780758 139 18409164398428357772", "19246450 95 18268171824615453931", "20028762 73 18261108595972922650", "21033648 29 17416662697767638512", "21315759 148 18201999898856252046", "21639891 77 18131349704680598985", "21796203 349 17831333792487857267", "21814621 53 17917139487326281058", "22956985 138 18051690246246517009", "2303208 19 17560809797519120910", "23522609 53 17824852000260572012", "23559900 14 18051125089312492363", "249057 25 17967821552954022492", "25147074 1 18041294213903708372", "255183 313 18197801924701346129", "3004659 81 17822846597423337814", "3418910 222 18339363080558076648", "3504750 166 18116706319217914062", "3663271 9 18336259051968315906", "397830 11 18202274845455909560", "4073 2 18341051801426260086", "4144715 1 18200881648217617800", "4409770 3 18335417929794662005", "463206 1 18119533390883099035", "5028188 123 18337119969863378870", "5104073 3 18272937158621459576", "5364581 5 18272359915449751296", "5372103 7 10984027940288311355", "57634706 229 17628934334483959400", "5969126 39 18201428195268566077", "6691757 9 18269277876819174105", "77188 2 18195809789783116733", "7970288 3 18265895933254713415", "9896288 288 18342459188498467430", "9981440 41 17833844776651369841" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 5493, 10, -1 }, { 1795, 10, -2 }, { 534, 10, -2 }, { 105, 10, -2 }, { 4147, 10, -2 }, { 161, 10, -2 }, { -8, 10, -2 }, { -1425, 10, -2 }, { 394, 10, -2 }, { -1381, 10, -2 }, { 118, 10, -2 }, { 117, 10, -2 }, { 27, 10, -2 }, { -139, 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 { 1209081, 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 { 2986, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 41, 31, 34, 8, 23, 45, 44, 33, 38, 5, 35, 36, 32, 11, 17, 43, 20, 37, 42, 18, 40, 16, 15, 7, 13, 9, 26, 30, 22, 10, 19, 25, 14, 21, 24, 27, 29, 6, 2, 39, 3, 28, 4, 12 } } } } }, 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 { "34", "1 -0.08", "12 0.22", "13 0.44", "14 0.09", "15 0.54", "17 0.31", "18 -0.15", "19 0.31", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.31", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.16", "28 -0.15", "3 -0.34", "36 0.37", "37 0.15", "38 0.15", "39 0.15", "4 -0.34", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "5 -0.49", "6 -0.62", "7 -0.62", "8 0.16" } }, { 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "1 6 acceptor", "1 7 acceptor", "4 8 9 10 11 rings", "5 1 3 4 12 13 rings", "6 16 17 20 21 23 24 rings", "6 6 14 16 17 18 19 rings", "6 7 22 25 26 27 28 rings" } } }, count { heavy-atom 28, 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 } } }