PC-Compounds ::= { { id { id cid 55881927 }, 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 }, element { 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, 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, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28 }, aid2 { 11, 18, 9, 11, 34, 7, 18, 35, 16, 27, 8, 11, 13, 8, 14, 29, 16, 30, 31, 12, 17, 19, 20, 21, 15, 32, 15, 33, 36, 22, 18, 37, 38, 39, 40, 23, 41, 24, 42, 26, 43, 25, 44, 25, 45, 46, 28, 47, 28, 48, 49 }, order { double, double, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single } }, stereo { planar { left 10, ltop 12, lbottom 19, right 17, rtop 18, rbottom 37, 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 }, conformers { { x { { -30831, 10, -4 }, { 28779, 10, -4 }, { -42961, 10, -4 }, { 16175, 10, -4 }, { -65183, 10, -4 }, { -2067, 10, -3 }, { 293, 10, -3 }, { -763, 10, -3 }, { -54599, 10, -4 }, { 52121, 10, -4 }, { -31684, 10, -4 }, { 63116, 10, -4 }, { -23152, 10, -4 }, { 45, 10, -3 }, { -12591, 10, -4 }, { -64555, 10, -4 }, { 39708, 10, -4 }, { 27741, 10, -4 }, { 56028, 10, -4 }, { 62384, 10, -4 }, { 74173, 10, -4 }, { -72452, 10, -4 }, { 72712, 10, -4 }, { 845, 10, -2 }, { 8377, 10, -3 }, { -81583, 10, -4 }, { -74174, 10, -4 }, { -82523, 10, -4 }, { -5615, 10, -4 }, { -59146, 10, -4 }, { -51393, 10, -4 }, { -33173, 10, -4 }, { 8078, 10, -4 }, { -43073, 10, -4 }, { 17058, 10, -4 }, { -14539, 10, -4 }, { 3784, 10, -3 }, { 58783, 10, -4 }, { 64591, 10, -4 }, { 47994, 10, -4 }, { 53881, 10, -4 }, { 74895, 10, -4 }, { -71641, 10, -4 }, { 7215, 10, -3 }, { 93107, 10, -4 }, { 91811, 10, -4 }, { -87954, 10, -4 }, { -74514, 10, -4 }, { -89567, 10, -4 } }, y { { -15996, 10, -4 }, { 23428, 10, -4 }, { 1358, 10, -4 }, { 4061, 10, -4 }, { -1868, 10, -3 }, { 5131, 10, -4 }, { 9003, 10, -4 }, { 257, 10, -4 }, { -6455, 10, -4 }, { 6169, 10, -4 }, { -3984, 10, -4 }, { -3796, 10, -4 }, { 18753, 10, -4 }, { 22624, 10, -4 }, { 27499, 10, -4 }, { -7077, 10, -4 }, { 237, 10, -3 }, { 11347, 10, -4 }, { 19922, 10, -4 }, { -1546, 10, -3 }, { -149, 10, -3 }, { 3988, 10, -4 }, { -2482, 10, -3 }, { -10849, 10, -4 }, { -22515, 10, -4 }, { 3084, 10, -4 }, { -19184, 10, -4 }, { -8689, 10, -4 }, { -10346, 10, -4 }, { -1921, 10, -4 }, { -16566, 10, -4 }, { 22929, 10, -4 }, { 30005, 10, -4 }, { 1109, 10, -3 }, { -5987, 10, -4 }, { 38094, 10, -4 }, { -7868, 10, -4 }, { 26245, 10, -4 }, { 19475, 10, -4 }, { 24802, 10, -4 }, { -17415, 10, -4 }, { 7523, 10, -4 }, { 13126, 10, -4 }, { -33896, 10, -4 }, { -906, 10, -3 }, { -29801, 10, -4 }, { 11537, 10, -4 }, { -28581, 10, -4 }, { -9618, 10, -4 } }, z { { 3086, 10, -4 }, { -4927, 10, -4 }, { 12539, 10, -4 }, { -756, 10, -4 }, { -2067, 10, -4 }, { 3535, 10, -4 }, { 118, 10, -4 }, { 2676, 10, -4 }, { 16063, 10, -4 }, { 249, 10, -4 }, { 6198, 10, -4 }, { -358, 10, -4 }, { 1838, 10, -4 }, { -1579, 10, -4 }, { -719, 10, -4 }, { 4842, 10, -4 }, { -3349, 10, -4 }, { -3221, 10, -4 }, { 4947, 10, -4 }, { 7256, 10, -4 }, { -854, 10, -3 }, { 2157, 10, -4 }, { 6687, 10, -4 }, { -911, 10, -3 }, { -1496, 10, -4 }, { -8289, 10, -4 }, { -1215, 10, -3 }, { -15629, 10, -4 }, { 4034, 10, -4 }, { 24941, 10, -4 }, { 18821, 10, -4 }, { 21, 10, -2 }, { -3615, 10, -4 }, { 15395, 10, -4 }, { 622, 10, -4 }, { -2118, 10, -4 }, { -6538, 10, -4 }, { -3554, 10, -4 }, { 11778, 10, -4 }, { 10545, 10, -4 }, { 13746, 10, -4 }, { -14577, 10, -4 }, { 7945, 10, -4 }, { 12625, 10, -4 }, { -15488, 10, -4 }, { -1939, 10, -4 }, { -10708, 10, -4 }, { -17565, 10, -4 }, { -23815, 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 "0354B0C700000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 859688, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 45671, 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 { "10 15 12535624977344359308", "10319688 67 14548732915346039941", "10391435 84 17895760715967736344", "106641 1 11600003263392503173", "10981352 41 18059580148946542774", "11181472 205 14924213877115773004", "11297750 10 18341040874212730320", "11386260 185 16733270148489706036", "11408170 108 17988934331812068399", "11456790 92 12751242450874683390", "11524674 6 17203610371980917270", "11638347 137 15123514684067692870", "11672396 167 18041838382403461754", "12120059 9 18188758578331766515", "12539765 74 11819265638050973288", "12592606 108 18411981372941421079", "13008946 170 18193839469368320932", "13248334 5 18122344854963729496", "14216079 64 18409167697485532434", "1454969 45 18410854339158282083", "14931854 50 17385723586663954424", "15183329 4 16225759723061308741", "15198563 99 17385716959540655573", "15392192 104 16487256599945548236", "15519825 34 16056306328273006967", "15690457 1 18201718453411399990", "15706992 2 11097857350669177855", "16126227 98 9223227451492799021", "16728433 281 15358800225119969703", "1754908 1 14549019887870800855", "1768 4 9943802296528830367", "18603816 31 17632004347849016423", "195137 175 13045942395691743015", "2026 5 18268994190119344566", "21095123 293 11891322133305416455", "21267235 1 18261119573017229160", "22224240 67 12535631578762178877", "23522609 53 18048636722664129620", "23569917 315 18270406104704396999", "23576562 1 15431177939944563119", "25019877 29 9007062366055674697", "28498 318 18259704488561585431", "3004659 81 17894630382942922488", "3633792 109 16732989730296313396", "3711267 37 11530478900790045815", "4112364 45 13326560900542644304", "4258327 124 11167647845972148338", "439807 62 18259706671296613026", "4403749 210 11743844651930840281", "474113 269 18342451543777934109", "504579 68 15791736295447034052", "5470011 282 17240493520142551446", "5718773 13 18411138026432825538", "5758199 1 8935004772038454885", "59682541 35 12175620707478345405", "5969126 39 18409727344768021549", "6081469 158 17676486129684003390", "6138700 20 18408042918712925259", "9689198 14 11530476723330322361", "9953998 17 12751239221211530063", "9962374 69 18271518780569270092" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54955, 10, -2 }, { 3081, 10, -2 }, { 255, 10, -2 }, { 107, 10, -2 }, { 137, 10, -2 }, { 44, 10, -2 }, { -1, 10, -2 }, { -216, 10, -1 }, { -643, 10, -2 }, { 212, 10, -2 }, { -8, 10, -2 }, { -139, 10, -2 }, { -32, 10, -2 }, { -101, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 118115, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3002, 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 { 2, 124, 95, 69, 61, 87, 51, 16, 31, 10, 82, 118, 92, 102, 25, 112, 15, 100, 85, 114, 58, 120, 40, 119, 77, 52, 54, 28, 116, 68, 109, 36, 29, 64, 55, 42, 117, 115, 21, 18, 121, 37, 103, 44, 88, 9, 101, 80, 43, 122, 123, 11, 113, 62, 81, 50, 76, 26, 5, 75, 84, 79, 59, 34, 99, 30, 23, 104, 96, 71, 60, 17, 107, 65, 19, 53, 7, 8, 93, 56, 94, 41, 12, 22, 89, 20, 73, 66, 46, 105, 83, 32, 4, 57, 35, 38, 27, 108, 1, 13, 39, 45, 33, 111, 106, 24, 47, 48, 70, 78, 67, 74, 110, 3, 63, 6, 98, 14, 90, 49, 86, 91, 72, 97 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "1 -0.57", "10 -0.17", "11 0.54", "12 0.03", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.17", "17 -0.14", "18 0.62", "19 0.14", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.16", "28 -0.15", "29 0.15", "3 -0.73", "32 0.15", "33 0.15", "34 0.37", "35 0.37", "36 0.15", "37 0.15", "4 -0.55", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.62", "6 0.09", "7 0.12", "8 -0.15", "9 0.44" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 8, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "9", "1 1 acceptor", "1 19 hydrophobe", "1 2 acceptor", "1 3 donor", "1 4 donor", "1 5 acceptor", "6 12 20 21 23 24 25 rings", "6 5 16 22 26 27 28 rings", "6 6 7 8 13 14 15 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 } } }