PC-Compounds ::= { { id { id cid 54520886 }, 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 { o, 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, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23 }, aid2 { 8, 8, 10, 13, 7, 12, 5, 7, 8, 24, 6, 25, 26, 9, 27, 28, 11, 14, 29, 30, 12, 15, 17, 18, 16, 31, 32, 33, 34, 35, 36, 19, 37, 20, 38, 21, 39, 22, 40, 20, 41, 42, 23, 43, 23, 44, 45 }, order { double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 4, above 5, top 7, bottom 8, below 24, parity any, 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, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45 }, conformers { { x { { -3102, 10, -4 }, { -16434, 10, -4 }, { 3431, 10, -4 }, { 2365, 10, -4 }, { -5284, 10, -4 }, { -8338, 10, -4 }, { 9481, 10, -4 }, { -5873, 10, -4 }, { -16288, 10, -4 }, { -19893, 10, -4 }, { 24379, 10, -4 }, { -10511, 10, -4 }, { -25117, 10, -4 }, { -19659, 10, -4 }, { -33477, 10, -4 }, { -1504, 10, -3 }, { 31219, 10, -4 }, { 31485, 10, -4 }, { -37731, 10, -4 }, { -28486, 10, -4 }, { 45167, 10, -4 }, { 45432, 10, -4 }, { 52273, 10, -4 }, { 10328, 10, -4 }, { 632, 10, -4 }, { -14713, 10, -4 }, { 1019, 10, -4 }, { -14099, 10, -4 }, { -10523, 10, -4 }, { -25593, 10, -4 }, { -28196, 10, -4 }, { -3382, 10, -3 }, { -19904, 10, -4 }, { -10563, 10, -4 }, { -25328, 10, -4 }, { -25725, 10, -4 }, { -41207, 10, -4 }, { -7859, 10, -4 }, { 25825, 10, -4 }, { 26278, 10, -4 }, { -48263, 10, -4 }, { -3166, 10, -3 }, { 50493, 10, -4 }, { 50966, 10, -4 }, { 63132, 10, -4 } }, y { { 11894, 10, -4 }, { -3405, 10, -4 }, { -14619, 10, -4 }, { 8578, 10, -4 }, { 16095, 10, -4 }, { 30433, 10, -4 }, { -3821, 10, -4 }, { 5683, 10, -4 }, { 37827, 10, -4 }, { -11237, 10, -4 }, { -3801, 10, -4 }, { -1579, 10, -3 }, { -4577, 10, -4 }, { 52009, 10, -4 }, { -14663, 10, -4 }, { -2331, 10, -3 }, { 5627, 10, -4 }, { -13203, 10, -4 }, { -2207, 10, -3 }, { -26374, 10, -4 }, { 5653, 10, -4 }, { -13179, 10, -4 }, { -375, 10, -3 }, { 15348, 10, -4 }, { 16284, 10, -4 }, { 1117, 10, -3 }, { 35804, 10, -4 }, { 30428, 10, -4 }, { 38169, 10, -4 }, { 32438, 10, -4 }, { -14979, 10, -4 }, { 1924, 10, -4 }, { -1391, 10, -4 }, { 57786, 10, -4 }, { 57117, 10, -4 }, { 51997, 10, -4 }, { -1134, 10, -3 }, { -26988, 10, -4 }, { 1299, 10, -3 }, { -20579, 10, -4 }, { -24397, 10, -4 }, { -32169, 10, -4 }, { 12988, 10, -4 }, { -20494, 10, -4 }, { -3731, 10, -4 } }, z { { 26701, 10, -4 }, { 15553, 10, -4 }, { -4713, 10, -4 }, { 3943, 10, -4 }, { -6901, 10, -4 }, { -2629, 10, -4 }, { -1, 10, -1 }, { 16357, 10, -4 }, { -13386, 10, -4 }, { 4, 10, -1 }, { -1246, 10, -4 }, { -5493, 10, -4 }, { 27324, 10, -4 }, { -9062, 10, -4 }, { 2013, 10, -4 }, { -16545, 10, -4 }, { -8919, 10, -4 }, { 6213, 10, -4 }, { -9025, 10, -4 }, { -1837, 10, -3 }, { -9135, 10, -4 }, { 5998, 10, -4 }, { -1676, 10, -4 }, { 7405, 10, -4 }, { -16141, 10, -4 }, { -9448, 10, -4 }, { -657, 10, -4 }, { 67, 10, -2 }, { -22703, 10, -4 }, { -15521, 10, -4 }, { 28797, 10, -4 }, { 25995, 10, -4 }, { 36402, 10, -4 }, { -7132, 10, -4 }, { -16908, 10, -4 }, { 5, 10, -3 }, { 8904, 10, -4 }, { -23864, 10, -4 }, { -14815, 10, -4 }, { 12266, 10, -4 }, { -10276, 10, -4 }, { -26982, 10, -4 }, { -15117, 10, -4 }, { 11813, 10, -4 }, { -1842, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "033FEC3600000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 819375, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30457, 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 { "10871710 139 18263944248712304300", "11045515 52 18337948012474414375", "11578080 2 18058431244387988120", "11833330 49 18335967736045773308", "12166972 35 17986103244326795975", "12236239 1 18341899636228187166", "12293681 4 18040447572896811649", "12403814 3 18409740542452721440", "12422481 6 17978260200009737449", "12553582 1 18337392759424653782", "12714826 92 18201147810918252902", "12788726 201 18188759574568564673", "13004483 165 18411129268619917295", "13009979 54 17771921685838518211", "13150687 139 17831288402919616532", "133893 2 17692265435565210929", "13590594 115 18335702784805126365", "14181834 199 17627787848892960647", "14713325 29 18336261228862743455", "16945 1 17560534961596699763", "1813 80 18269848664570653910", "200 152 18114177566806788110", "20600515 1 18057329589666080750", "20691752 17 18266733765641232778", "21285901 2 18131357384155749951", "21304303 282 17242987134366601188", "21339142 126 18411419496914245398", "21452121 71 17559118902347250979", "21524375 3 17682676216676432884", "22112679 90 18127996271514165036", "22907989 373 18341612573198298916", "2306618 200 18272932683112101146", "23419403 2 17272821398885901313", "23559900 14 16629427803833714278", "23598288 3 18189342273156230528", "238 59 17114392437911986605", "266924 78 17253451496092298913", "38695281 34 17471558941624339068", "4409770 3 18267854004570072029", "57527306 92 16391640886081030332", "59554788 62 18200333046905861599", "59755656 520 17700140902453120216", "7164475 11 18408878517427261406", "9862522 239 18195821677803933121" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 4575, 10, -1 }, { 745, 10, -2 }, { 443, 10, -2 }, { 197, 10, -2 }, { 1071, 10, -2 }, { 786, 10, -2 }, { 13, 10, -1 }, { -398, 10, -2 }, { -117, 10, -2 }, { -579, 10, -2 }, { -278, 10, -2 }, { -172, 10, -2 }, { -23, 10, -2 }, { -68, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 976423, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2507, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 4, 9, 10, 2, 6, 12, 7, 11, 5, 1, 3, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.57", "10 0.12", "11 0.09", "12 0.18", "13 0.3", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.48", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "3 -0.63", "37 0.15", "38 0.15", "39 0.15", "4 0.12", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "7 0.3", "8 0.57" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 44, 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 { "6", "1 1 acceptor", "1 14 hydrophobe", "1 3 acceptor", "6 10 12 15 16 19 20 rings", "6 11 17 18 21 22 23 rings", "7 2 3 4 7 8 10 12 rings" } } }, count { heavy-atom 23, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }