PC-Compound ::= { id { id cid 45157897 }, 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 }, element { s, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 9, 10, 11, 11, 12, 13, 13, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 23, 23, 23, 24, 24, 24 }, aid2 { 11, 14, 8, 20, 10, 24, 12, 14, 25, 26, 9, 13, 15, 9, 10, 27, 17, 12, 18, 19, 16, 28, 16, 17, 29, 25, 30, 21, 31, 22, 32, 23, 33, 34, 22, 35, 36, 37, 38, 39, 26, 40, 41 }, order { single, single, single, single, single, single, single, double, triple, triple, double, single, single, single, double, single, single, single, double, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { planar { left 13, ltop 7, lbottom 28, right 16, rtop 14, rbottom 25, parity same, 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 }, conformers { { x { { -31882, 10, -4 }, { 22452, 10, -4 }, { 39407, 10, -4 }, { -19407, 10, -4 }, { -47389, 10, -4 }, { 61176, 10, -4 }, { 506, 10, -4 }, { 1812, 10, -3 }, { 5059, 10, -4 }, { 26629, 10, -4 }, { -2794, 10, -3 }, { -21261, 10, -4 }, { -1326, 10, -3 }, { -2457, 10, -3 }, { 9014, 10, -4 }, { -24559, 10, -4 }, { 22077, 10, -4 }, { -30569, 10, -4 }, { -17076, 10, -4 }, { 15404, 10, -4 }, { -2632, 10, -3 }, { -1966, 10, -3 }, { 24988, 10, -4 }, { 43051, 10, -4 }, { -37151, 10, -4 }, { 53158, 10, -4 }, { -1442, 10, -4 }, { -14132, 10, -4 }, { 5608, 10, -4 }, { 28615, 10, -4 }, { -35762, 10, -4 }, { -11862, 10, -4 }, { 11093, 10, -4 }, { 7292, 10, -4 }, { -28253, 10, -4 }, { -16427, 10, -4 }, { 33232, 10, -4 }, { 29448, 10, -4 }, { 19872, 10, -4 }, { 34298, 10, -4 }, { 47031, 10, -4 } }, y { { 3107, 10, -4 }, { -974, 10, -4 }, { -8365, 10, -4 }, { 1007, 10, -4 }, { -32764, 10, -4 }, { 17173, 10, -4 }, { -22816, 10, -4 }, { -9353, 10, -4 }, { -14233, 10, -4 }, { -13059, 10, -4 }, { 17704, 10, -4 }, { 14558, 10, -4 }, { -27957, 10, -4 }, { -5892, 10, -4 }, { -26522, 10, -4 }, { -19983, 10, -4 }, { -21645, 10, -4 }, { 30981, 10, -4 }, { 25094, 10, -4 }, { 11321, 10, -4 }, { 41219, 10, -4 }, { 38336, 10, -4 }, { 21872, 10, -4 }, { -73, 10, -3 }, { -27331, 10, -4 }, { 9252, 10, -4 }, { -1148, 10, -3 }, { -38793, 10, -4 }, { -33214, 10, -4 }, { -24683, 10, -4 }, { 33307, 10, -4 }, { 22954, 10, -4 }, { 14667, 10, -4 }, { 9852, 10, -4 }, { 51566, 10, -4 }, { 46429, 10, -4 }, { 23315, 10, -4 }, { 18765, 10, -4 }, { 31427, 10, -4 }, { 4368, 10, -4 }, { -7552, 10, -4 } }, z { { -11336, 10, -4 }, { -19166, 10, -4 }, { 1587, 10, -4 }, { 11141, 10, -4 }, { -1238, 10, -4 }, { 6822, 10, -4 }, { 267, 10, -4 }, { -9336, 10, -4 }, { -9742, 10, -4 }, { 1077, 10, -4 }, { -3048, 10, -4 }, { 8826, 10, -4 }, { -167, 10, -4 }, { 1239, 10, -4 }, { 1068, 10, -3 }, { 163, 10, -4 }, { 11085, 10, -4 }, { -6784, 10, -4 }, { 1724, 10, -3 }, { -20768, 10, -4 }, { 1721, 10, -4 }, { 13582, 10, -4 }, { -25865, 10, -4 }, { 13071, 10, -4 }, { -633, 10, -4 }, { 9581, 10, -4 }, { -18015, 10, -4 }, { -675, 10, -4 }, { 18544, 10, -4 }, { 19214, 10, -4 }, { -1603, 10, -3 }, { 26527, 10, -4 }, { -11247, 10, -4 }, { -27981, 10, -4 }, { -985, 10, -4 }, { 20072, 10, -4 }, { -18803, 10, -4 }, { -35371, 10, -4 }, { -2732, 10, -3 }, { 17295, 10, -4 }, { 20664, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.04.19" }, value sval "02B10E0900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 785609, 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 { 40675, 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 { "10670039 82 18340497759261261164", "10708813 3 18261107453046664056", "11370993 70 18124025728694132752", "11640471 11 17979635628731103627", "12107183 9 17975961074136475842", "12156800 1 16304517766607492693", "12633257 1 16154576171763136600", "12788726 201 18192165999109502452", "13965767 371 17683806514608037832", "14178342 30 18334578988556552446", "14725015 67 15525470163130256804", "14739800 52 18197471040383491034", "18603816 31 12469179359664345184", "192875 21 17968375765973746638", "19311894 1 17979394938679752644", "19319366 153 17762032374301606159", "20567600 299 16608007912306530933", "20600515 1 17701550734221964827", "20642791 105 18261662706566481551", "20715895 44 18115858621596367927", "2132832 1 18187924053105722020", "22749437 52 18266461992642319173", "22956985 138 16748183082105657850", "23557571 272 18271810158854939427", "23559900 14 17914892033639943986", "3493558 16 18200313213574654826", "392239 28 18339924921359116906", "474 4 17329713120463502913", "550186 7 18201726193137529838", "57527585 21 16558751174298150729", "5895379 119 18336845142804698998", "9981440 41 18268697321399259075" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51224, 10, -2 }, { 903, 10, -2 }, { 509, 10, -2 }, { 179, 10, -2 }, { 1037, 10, -2 }, { 162, 10, -2 }, { -79, 10, -2 }, { 274, 10, -2 }, { 183, 10, -2 }, { -577, 10, -2 }, { 89, 10, -2 }, { 12, 10, -1 }, { 13, 10, -1 }, { -117, 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 { 1090982, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2851, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.04.19" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 14, 120, 36, 66, 69, 80, 114, 67, 92, 102, 94, 22, 75, 82, 25, 116, 59, 13, 73, 86, 56, 53, 96, 6, 12, 79, 110, 9, 30, 40, 121, 81, 11, 93, 17, 51, 101, 10, 55, 117, 107, 27, 64, 46, 61, 18, 95, 97, 49, 41, 77, 76, 98, 90, 99, 34, 89, 38, 43, 105, 32, 74, 50, 113, 111, 39, 19, 70, 5, 45, 65, 118, 57, 23, 35, 109, 71, 20, 3, 84, 15, 48, 108, 103, 78, 119, 33, 52, 122, 44, 72, 106, 7, 68, 83, 54, 104, 4, 21, 29, 42, 115, 60, 112, 62, 28, 100, 26, 58, 8, 47, 16, 88, 24, 63, 37, 31, 2, 85, 87, 91 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "33", "1 -0.08", "10 0.08", "11 0.04", "12 0.23", "13 -0.18", "14 0.33", "15 -0.15", "16 0.11", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 0.28", "21 -0.15", "22 -0.15", "24 0.48", "25 0.49", "26 0.36", "27 0.15", "28 0.15", "29 0.15", "3 -0.36", "30 0.15", "31 0.15", "32 0.15", "35 0.15", "36 0.15", "4 -0.57", "5 -0.56", "6 -0.56", "7 0.03", "8 0.08", "9 -0.15" } }, { 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 { 6, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "5 1 4 11 12 14 rings", "6 11 12 18 19 21 22 rings", "6 7 8 9 10 15 17 rings" } } }, count { heavy-atom 26, 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 1 } }