PC-Compounds ::= { { id { id cid 52800564 }, 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 }, element { o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 11, 11, 12, 12, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 10, 13, 6, 9, 13, 10, 28, 29, 16, 19, 7, 10, 21, 8, 22, 23, 9, 11, 12, 14, 24, 15, 25, 16, 15, 26, 27, 17, 18, 30, 20, 31, 20, 32, 33 }, order { double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 6, above 3, top 7, bottom 10, below 21, parity clockwise, type tetrahedral } }, 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 }, conformers { { x { { -3672, 10, -4 }, { -3836, 10, -4 }, { 4169, 10, -4 }, { -4672, 10, -4 }, { -22921, 10, -4 }, { 2069, 10, -4 }, { 15646, 10, -4 }, { 25033, 10, -4 }, { 18112, 10, -4 }, { -2399, 10, -4 }, { 3889, 10, -3 }, { 24981, 10, -4 }, { -5572, 10, -4 }, { 45871, 10, -4 }, { 38963, 10, -4 }, { -19569, 10, -4 }, { -28414, 10, -4 }, { -41542, 10, -4 }, { -35768, 10, -4 }, { -4537, 10, -3 }, { -5469, 10, -4 }, { 16029, 10, -4 }, { 18301, 10, -4 }, { 44221, 10, -4 }, { 1997, 10, -3 }, { 56735, 10, -4 }, { 44552, 10, -4 }, { -7655, 10, -4 }, { -3665, 10, -4 }, { -25315, 10, -4 }, { -48774, 10, -4 }, { -38241, 10, -4 }, { -55547, 10, -4 } }, y { { -12797, 10, -4 }, { 24111, 10, -4 }, { 2602, 10, -4 }, { -3214, 10, -3 }, { 3303, 10, -4 }, { -11657, 10, -4 }, { -17218, 10, -4 }, { -6499, 10, -4 }, { 4877, 10, -4 }, { -18689, 10, -4 }, { -6829, 10, -4 }, { 16224, 10, -4 }, { 12314, 10, -4 }, { 4506, 10, -4 }, { 15948, 10, -4 }, { 8119, 10, -4 }, { 9219, 10, -4 }, { 5106, 10, -4 }, { -595, 10, -4 }, { 93, 10, -4 }, { -12939, 10, -4 }, { -17852, 10, -4 }, { -26921, 10, -4 }, { -15632, 10, -4 }, { 25206, 10, -4 }, { 4508, 10, -4 }, { 24709, 10, -4 }, { -37953, 10, -4 }, { -36731, 10, -4 }, { 13119, 10, -4 }, { 5798, 10, -4 }, { -4432, 10, -4 }, { -3175, 10, -4 } }, z { { 18328, 10, -4 }, { 364, 10, -3 }, { -1313, 10, -4 }, { 5905, 10, -4 }, { -13052, 10, -4 }, { -4875, 10, -4 }, { -9436, 10, -4 }, { -4837, 10, -4 }, { -598, 10, -4 }, { 7622, 10, -4 }, { -5112, 10, -4 }, { 3451, 10, -4 }, { 692, 10, -4 }, { -957, 10, -4 }, { 3279, 10, -4 }, { -874, 10, -4 }, { 9736, 10, -4 }, { 7717, 10, -4 }, { -14641, 10, -4 }, { -4675, 10, -4 }, { -12668, 10, -4 }, { -20368, 10, -4 }, { -5143, 10, -4 }, { -8542, 10, -4 }, { 6841, 10, -4 }, { -1059, 10, -4 }, { 6462, 10, -4 }, { 13667, 10, -4 }, { -3091, 10, -4 }, { 19373, 10, -4 }, { 15786, 10, -4 }, { -24484, 10, -4 }, { -6475, 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 "0325AC3400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 714114, 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 { 35608, 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 { "11132069 177 18409445924928981557", "11578080 2 16412091939637985707", "11680986 33 18052815046451619896", "12011746 2 18409737248867056516", "12035758 1 18337676441560530449", "12236239 1 17775849004297724213", "12403259 415 18113899325523577476", "12403260 363 18339074892045425800", "13140716 1 18267864063826753128", "13380535 76 18413108377118822678", "13583140 156 16805317838069362600", "14787075 74 18343020025333013537", "15209289 33 18342460343865411889", "15852999 172 17241054205925638203", "16945 1 18341608157987352886", "17349148 13 18412259532614446152", "18186145 218 18408885118169437996", "19422 9 17703791388452494701", "19784866 240 15266519322407624316", "200 152 17275106132814520158", "204376 136 18259987093130551734", "20602899 9 16128385916806854710", "21033648 29 18040980856968430700", "21267235 1 18131359604379177509", "21524375 3 18412823590579882534", "23227448 37 17315083396369427308", "23402539 116 18412540985979417204", "23419403 2 17199384042457106299", "23559900 14 18410858789693134844", "25 1 18413108346853526638", "2748010 2 18125731320900918654", "2871803 45 18340199700782785597", "34934 24 18198625437230004305", "4340502 62 18335150774074963699", "474 4 18341613745486935020", "633830 44 18340771450928894069", "69090 78 18410855481766697522", "81228 2 17681556162024648067", "9709674 26 18272660034572914766", "9981440 41 16693263498526674841" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38491, 10, -2 }, { 792, 10, -2 }, { 225, 10, -2 }, { 115, 10, -2 }, { 61, 10, -2 }, { 97, 10, -2 }, { 7, 10, -2 }, { -233, 10, -2 }, { -105, 10, -2 }, { -69, 10, -2 }, { 57, 10, -2 }, { 8, 10, -1 }, { 32, 10, -2 }, { 24, 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 { 850014, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2056, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.04.04" }, value ivec { 1, 3, 7, 13, 12, 14, 10, 6, 8, 11, 9, 5, 4, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.57", "10 0.57", "11 -0.15", "12 -0.15", "13 0.54", "14 -0.15", "15 -0.15", "16 0.4", "17 -0.15", "18 -0.15", "19 0.16", "2 -0.57", "20 -0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.37", "29 0.37", "3 -0.48", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "4 -0.8", "5 -0.62", "6 0.36", "7 0.14", "8 -0.14", "9 0.12" } }, { 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 { 36, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 4 donor", "1 5 acceptor", "5 3 6 7 8 9 rings", "6 5 16 17 18 19 20 rings", "6 8 9 11 12 14 15 rings" } } }, count { heavy-atom 20, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }