PC-Compounds ::= { { id { id cid 46496103 }, 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 }, element { f, 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, 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, 3, 4, 4, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 17, 17, 17, 18, 19, 20, 20, 21, 22, 22, 23, 24, 24, 24, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 32, 34, 34, 34 }, aid2 { 33, 13, 32, 14, 34, 27, 54, 26, 25, 27, 15, 26, 39, 10, 25, 43, 21, 12, 13, 27, 16, 21, 14, 18, 19, 20, 18, 35, 19, 22, 25, 36, 37, 23, 38, 40, 23, 41, 42, 26, 28, 29, 30, 44, 31, 45, 33, 46, 33, 47, 48, 49, 50, 51, 52, 53 }, order { single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, double, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 10, ltop -1, lbottom 9, right 21, rtop 40, rbottom 12, 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 }, conformers { { x { { 1051, 10, -2 }, { -81756, 10, -4 }, { -83919, 10, -4 }, { -64236, 10, -4 }, { 63678, 10, -4 }, { 1579, 10, -4 }, { -50259, 10, -4 }, { 49166, 10, -4 }, { -1137, 10, -3 }, { -22788, 10, -4 }, { -58087, 10, -4 }, { -46743, 10, -4 }, { -70597, 10, -4 }, { -71764, 10, -4 }, { 36545, 10, -4 }, { -47909, 10, -4 }, { 12693, 10, -4 }, { -6042, 10, -3 }, { 25118, 10, -4 }, { 35549, 10, -4 }, { -33374, 10, -4 }, { 11695, 10, -4 }, { 23122, 10, -4 }, { 72987, 10, -4 }, { 774, 10, -4 }, { 61675, 10, -4 }, { -56954, 10, -4 }, { 8575, 10, -3 }, { 71075, 10, -4 }, { 966, 10, -2 }, { 81925, 10, -4 }, { -8532, 10, -3 }, { 94687, 10, -4 }, { -84223, 10, -4 }, { -39268, 10, -4 }, { -60566, 10, -4 }, { 25958, 10, -4 }, { 43923, 10, -4 }, { 48764, 10, -4 }, { -32584, 10, -4 }, { 2269, 10, -4 }, { 22348, 10, -4 }, { -12087, 10, -4 }, { 87459, 10, -4 }, { 6142, 10, -3 }, { 106536, 10, -4 }, { 80463, 10, -4 }, { -77279, 10, -4 }, { -94246, 10, -4 }, { -87632, 10, -4 }, { -78564, 10, -4 }, { -81014, 10, -4 }, { -9466, 10, -3 }, { -63438, 10, -4 } }, y { { 25447, 10, -4 }, { -5293, 10, -4 }, { 21155, 10, -4 }, { -26771, 10, -4 }, { -20978, 10, -4 }, { 13586, 10, -4 }, { -22642, 10, -4 }, { -2548, 10, -4 }, { -4209, 10, -4 }, { 3049, 10, -4 }, { -4521, 10, -4 }, { 2669, 10, -4 }, { 1647, 10, -4 }, { 15005, 10, -4 }, { -8556, 10, -4 }, { 16027, 10, -4 }, { -6539, 10, -4 }, { 22195, 10, -4 }, { -619, 10, -4 }, { -22411, 10, -4 }, { -3526, 10, -4 }, { -20394, 10, -4 }, { -28329, 10, -4 }, { 159, 10, -4 }, { 1728, 10, -4 }, { -8744, 10, -4 }, { -18502, 10, -4 }, { -3718, 10, -4 }, { 12578, 10, -4 }, { 4821, 10, -4 }, { 21118, 10, -4 }, { -4947, 10, -4 }, { 17239, 10, -4 }, { 34825, 10, -4 }, { 21902, 10, -4 }, { 32587, 10, -4 }, { 10176, 10, -4 }, { -2921, 10, -3 }, { 7601, 10, -4 }, { -1414, 10, -3 }, { -2538, 10, -3 }, { -39112, 10, -4 }, { -13724, 10, -4 }, { -13324, 10, -4 }, { 15882, 10, -4 }, { 1813, 10, -4 }, { 30753, 10, -4 }, { -9018, 10, -4 }, { -11108, 10, -4 }, { 5289, 10, -4 }, { 41204, 10, -4 }, { 36019, 10, -4 }, { 38099, 10, -4 }, { -36147, 10, -4 } }, z { { 8097, 10, -4 }, { 6072, 10, -4 }, { -1573, 10, -4 }, { -1453, 10, -4 }, { -529, 10, -4 }, { -114, 10, -2 }, { 15991, 10, -4 }, { -1109, 10, -4 }, { -4218, 10, -4 }, { -4797, 10, -4 }, { 247, 10, -3 }, { -1296, 10, -4 }, { 2394, 10, -4 }, { -145, 10, -3 }, { -3411, 10, -4 }, { -5141, 10, -4 }, { -6675, 10, -4 }, { -5218, 10, -4 }, { -4407, 10, -4 }, { -4685, 10, -4 }, { -1328, 10, -4 }, { -7949, 10, -4 }, { -6953, 10, -4 }, { 2249, 10, -4 }, { -7715, 10, -4 }, { 182, 10, -4 }, { 6509, 10, -4 }, { -1834, 10, -4 }, { 8308, 10, -4 }, { 144, 10, -4 }, { 10285, 10, -4 }, { 19868, 10, -4 }, { 6203, 10, -4 }, { -5633, 10, -4 }, { -8129, 10, -4 }, { -8317, 10, -4 }, { -3357, 10, -4 }, { -4054, 10, -4 }, { -831, 10, -4 }, { 1546, 10, -4 }, { -10008, 10, -4 }, { -8012, 10, -4 }, { -767, 10, -4 }, { -6623, 10, -4 }, { 12016, 10, -4 }, { -3045, 10, -4 }, { 15079, 10, -4 }, { 26077, 10, -4 }, { 2125, 10, -3 }, { 22983, 10, -4 }, { 1242, 10, -4 }, { -16037, 10, -4 }, { -5135, 10, -4 }, { 1319, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.07.16" }, value sval "02C5796700000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1298147, 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 { 66046, 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 18411135844642472486", "106641 1 18334013912889497770", "10835480 77 18340768144394861269", "11315181 36 17989488499126366625", "11374522 155 18335422435157918068", "11408170 108 14490740227803209552", "11578821 258 18272368655080879617", "12013929 2 18337674110311543094", "12098696 120 18060697313047868232", "12592606 108 8862943883992427196", "14617042 71 18342175614227326008", "14937079 2 18339078302693298236", "150020 25 18343023268365417038", "15247644 1 15140682488129461521", "15289351 153 18060136489092598560", "15419008 91 18189045413353634333", "15461852 350 17346588695504209509", "15510794 2 18341898467954917542", "15530121 191 18272365391401522592", "1577012 14 18059846277915336534", "15840311 113 18409732855758967708", "17093844 174 18333733503634239379", "1754911 235 17847057779480013900", "17686467 74 18187083962198998549", "18603816 31 14634879682085565665", "19302320 297 18335974377637537216", "19315958 150 18201443540654614319", "2026 5 8214147365151703912", "21130935 74 18334294219736104090", "22224240 67 18407758145191132430", "23576562 1 13829263126835606208", "24771293 8 18334856130048054772", "2851757 41 10665221515831547504", "3092352 35 16558750113804939646", "335507 130 18335707169592001159", "3711267 37 18059866055691537024", "4073 2 18333737892632601147", "4403749 210 18342172285047390799", "44280117 145 18340204206836780695", "4625314 4 18410576163232977678", "4874694 18 18261108557217438063", "54039377 194 11025801994056100801", "5758199 1 18342174471259187926", "59682541 35 18261114080022777362", "6126387 218 18335139782510179385", "6201320 82 14116698432481505627", "636775 72 18268710520620203609", "6691757 9 16225772921422015777", "9689198 14 18272932735247983150", "9937071 3 11530481125862263428", "9953998 17 18187082849965414709", "9962374 69 14418139564545591986" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 64227, 10, -2 }, { 3837, 10, -2 }, { 301, 10, -2 }, { 104, 10, -2 }, { 2953, 10, -2 }, { 42, 10, -2 }, { 33, 10, -2 }, { 2266, 10, -2 }, { 1112, 10, -2 }, { -192, 10, -2 }, { -11, 10, -2 }, { -101, 10, -2 }, { -7, 10, -2 }, { 402, 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 { 1392596, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3515, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.07.16" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 5, 16, 24, 3, 9, 19, 29, 2, 18, 10, 23, 1, 27, 11, 33, 17, 25, 14, 12, 13, 31, 8, 28, 7, 26, 32, 6, 21, 20, 30, 4, 15, 22 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "48", "1 -0.19", "10 -0.51", "11 0.09", "12 0.09", "13 0.08", "14 0.08", "15 0.12", "16 -0.15", "17 0.09", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.3", "22 -0.15", "23 -0.15", "24 0.09", "25 0.54", "26 0.54", "27 0.63", "28 -0.15", "29 -0.15", "3 -0.36", "30 -0.15", "31 -0.15", "32 0.28", "33 0.19", "34 0.28", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.37", "4 -0.65", "40 0.06", "41 0.15", "42 0.15", "43 0.37", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.57", "54 0.5", "6 -0.57", "7 -0.57", "8 -0.55", "9 -0.37" } }, { 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 { 1, 10, 1 } }, { 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 { "13", "1 10 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "1 9 donor", "3 4 7 27 anion", "6 11 12 13 14 16 18 rings", "6 15 17 19 20 22 23 rings", "6 24 28 29 30 31 33 rings" } } }, count { heavy-atom 34, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 10 } } }