PC-Compounds ::= { { id { id cid 53058257 }, 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 }, element { 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, 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, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 9, 9, 9, 10, 11, 11, 12, 12, 12, 13, 14, 15, 15, 16, 18, 18, 18, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 19, 25, 14, 17, 7, 14, 18, 12, 17, 32, 8, 16, 8, 11, 10, 10, 13, 17, 27, 13, 28, 15, 29, 30, 31, 16, 19, 20, 21, 33, 34, 35, 22, 23, 36, 37, 38, 39, 24, 40, 24, 41, 42, 26, 43, 44, 45, 46, 47 }, order { single, single, double, double, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, 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, 46, 47 }, conformers { { x { { 35052, 10, -4 }, { -61512, 10, -4 }, { 14297, 10, -4 }, { -45819, 10, -4 }, { 16836, 10, -4 }, { -26818, 10, -4 }, { -32082, 10, -4 }, { -22924, 10, -4 }, { -4801, 10, -4 }, { -9321, 10, -4 }, { -27431, 10, -4 }, { 30921, 10, -4 }, { -13863, 10, -4 }, { -50038, 10, -4 }, { 39521, 10, -4 }, { -39284, 10, -4 }, { 9334, 10, -4 }, { -55582, 10, -4 }, { 41188, 10, -4 }, { 45883, 10, -4 }, { -43563, 10, -4 }, { 49217, 10, -4 }, { 53912, 10, -4 }, { 5558, 10, -3 }, { 25983, 10, -4 }, { 15315, 10, -4 }, { -245, 10, -3 }, { -34161, 10, -4 }, { 33007, 10, -4 }, { 33071, 10, -4 }, { -10602, 10, -4 }, { 12293, 10, -4 }, { -53112, 10, -4 }, { -55597, 10, -4 }, { -65665, 10, -4 }, { 44674, 10, -4 }, { -50707, 10, -4 }, { -34929, 10, -4 }, { -48246, 10, -4 }, { 50683, 10, -4 }, { 58867, 10, -4 }, { 61848, 10, -4 }, { 31494, 10, -4 }, { 21192, 10, -4 }, { 8096, 10, -4 }, { 9974, 10, -4 }, { 19839, 10, -4 } }, y { { -18643, 10, -4 }, { -10799, 10, -4 }, { 28351, 10, -4 }, { 6356, 10, -4 }, { 7731, 10, -4 }, { -14484, 10, -4 }, { 9489, 10, -4 }, { -1068, 10, -4 }, { 14858, 10, -4 }, { 1715, 10, -4 }, { 22704, 10, -4 }, { 9058, 10, -4 }, { 25349, 10, -4 }, { -6862, 10, -4 }, { 4268, 10, -4 }, { -17347, 10, -4 }, { 17586, 10, -4 }, { 17128, 10, -4 }, { -9367, 10, -4 }, { 13625, 10, -4 }, { -31728, 10, -4 }, { -13647, 10, -4 }, { 9345, 10, -4 }, { -429, 10, -3 }, { -27593, 10, -4 }, { -31735, 10, -4 }, { -6697, 10, -4 }, { 312, 10, -2 }, { 328, 10, -3 }, { 1954, 10, -3 }, { 35691, 10, -4 }, { -63, 10, -3 }, { 23444, 10, -4 }, { 23004, 10, -4 }, { 13158, 10, -4 }, { 24283, 10, -4 }, { -33965, 10, -4 }, { -3836, 10, -3 }, { -3353, 10, -3 }, { -24234, 10, -4 }, { 1663, 10, -3 }, { -7621, 10, -4 }, { -36407, 10, -4 }, { -22802, 10, -4 }, { -38513, 10, -4 }, { -23037, 10, -4 }, { -36782, 10, -4 } }, z { { 887, 10, -3 }, { -5316, 10, -4 }, { 1491, 10, -4 }, { -2695, 10, -4 }, { 11788, 10, -4 }, { -56, 10, -3 }, { -704, 10, -4 }, { 315, 10, -4 }, { 3232, 10, -4 }, { 2281, 10, -4 }, { 269, 10, -4 }, { 14749, 10, -4 }, { 2226, 10, -4 }, { -3609, 10, -4 }, { 3413, 10, -4 }, { -2371, 10, -4 }, { 5267, 10, -4 }, { -379, 10, -3 }, { 998, 10, -4 }, { -4744, 10, -4 }, { -3321, 10, -4 }, { -9575, 10, -4 }, { -15316, 10, -4 }, { -17733, 10, -4 }, { 2463, 10, -4 }, { 12373, 10, -4 }, { 2651, 10, -4 }, { -45, 10, -3 }, { 23825, 10, -4 }, { 17135, 10, -4 }, { 2978, 10, -4 }, { 15279, 10, -4 }, { -12379, 10, -4 }, { 5443, 10, -4 }, { -5294, 10, -4 }, { -2998, 10, -4 }, { 465, 10, -3 }, { -2282, 10, -4 }, { -13035, 10, -4 }, { -11531, 10, -4 }, { -21668, 10, -4 }, { -25953, 10, -4 }, { -988, 10, -4 }, { -6168, 10, -4 }, { 773, 10, -3 }, { 16292, 10, -4 }, { 20975, 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 "03299AD100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 770522, 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 { 40627, 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 { "10906281 52 18129107710962473797", "11186622 123 18410284826521017811", "11578080 2 17460020787330378271", "11796584 16 18272937102480688996", "12788726 201 17844528808062362401", "13150687 139 18188507873571526148", "13383661 66 17702127909123207182", "13402501 40 18201723963485299374", "1361 2 18114188596309392932", "13617811 41 18260260880480222037", "14528608 73 18334016094695961102", "14617045 38 18410579478678581347", "14790565 3 17835522622784185545", "14840074 17 18202284732012156871", "14931854 50 18408611336022733654", "15183329 4 18410291381215890565", "15250474 111 18265046942715459770", "15510800 12 17345205402666127414", "15537594 2 18410584967478019731", "15799311 1 18199204926500705985", "16993438 75 17823432671676269962", "17909252 39 17988365863152693026", "1813 80 17749100106565193277", "21054139 6 18335140882765456010", "21857420 4 15545668011196787814", "2215653 11 18202276992354397645", "22393880 68 18339927013678213180", "23522609 53 18126880194214450817", "23559900 14 18342450469715032201", "239999 70 18131350830610531748", "2871803 45 18411700989424077626", "3004659 81 18334011654010876858", "335352 9 18412824677971889469", "338550 245 18336545026952686974", "44062 13 18342455958919918277", "463206 1 18268427013311000527", "465052 167 17489593363772138132", "59755656 215 18410288121351426775", "6823239 73 18201712960169159018", "960060 61 18334579036212454460" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50252, 10, -2 }, { 1429, 10, -2 }, { 346, 10, -2 }, { 114, 10, -2 }, { 257, 10, -2 }, { 16, 10, -1 }, { -8, 10, -2 }, { 298, 10, -2 }, { -578, 10, -2 }, { 128, 10, -2 }, { 55, 10, -2 }, { -175, 10, -2 }, { 12, 10, -2 }, { -56, 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 { 1079281, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2765, 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, 82, 53, 71, 44, 31, 38, 62, 84, 27, 70, 12, 64, 88, 83, 97, 75, 2, 24, 17, 30, 66, 46, 32, 61, 43, 86, 4, 49, 104, 103, 69, 59, 34, 16, 68, 94, 40, 13, 90, 101, 57, 11, 93, 98, 76, 58, 52, 77, 50, 22, 45, 102, 85, 48, 29, 33, 15, 92, 10, 65, 95, 80, 25, 37, 105, 74, 41, 21, 79, 39, 51, 26, 35, 87, 99, 5, 96, 89, 6, 60, 54, 91, 56, 100, 3, 23, 42, 36, 7, 55, 18, 47, 20, 67, 78, 28, 73, 9, 63, 72, 14, 8, 81, 19 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.36", "10 -0.15", "11 -0.15", "12 0.44", "13 -0.15", "14 0.63", "15 -0.14", "16 0.39", "17 0.54", "18 0.3", "19 0.08", "2 -0.57", "20 -0.15", "21 0.06", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.28", "27 0.15", "28 0.15", "3 -0.57", "31 0.15", "32 0.37", "36 0.15", "4 -0.48", "40 0.15", "41 0.15", "42 0.15", "5 -0.73", "6 -0.63", "7 0.12", "8 0.18", "9 0.09" } }, { 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 { 6, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "1 6 acceptor", "6 15 19 20 22 23 24 rings", "6 4 6 7 8 14 16 rings", "6 7 8 9 10 11 13 rings" } } }, count { heavy-atom 26, 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 4 } } }