PC-Compounds ::= { { id { id cid 54424995 }, 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 }, element { s, 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, 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, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 13, 13, 14, 14, 14, 15, 16, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26 }, aid2 { 10, 14, 12, 16, 17, 38, 17, 27, 46, 10, 12, 13, 11, 16, 30, 18, 36, 37, 11, 28, 12, 29, 15, 17, 15, 31, 32, 19, 18, 20, 33, 21, 34, 22, 23, 24, 35, 25, 39, 26, 40, 41, 42, 43, 27, 44, 27, 45 }, order { single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 10, above 1, top 11, bottom 7, below 28, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 8, top 10, bottom 12, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 9, top 16, bottom 20, below 33, parity any, type tetrahedral }, planar { left 19, ltop 15, lbottom 34, right 21, rtop 24, rbottom 35, parity any, 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 }, conformers { { x { { 15528, 10, -4 }, { 1516, 10, -3 }, { -21897, 10, -4 }, { 30914, 10, -4 }, { 4945, 10, -3 }, { -47208, 10, -4 }, { 18585, 10, -4 }, { -11872, 10, -4 }, { -46451, 10, -4 }, { 8141, 10, -4 }, { 1854, 10, -4 }, { 126, 10, -2 }, { 30038, 10, -4 }, { 26517, 10, -4 }, { 33918, 10, -4 }, { -22801, 10, -4 }, { 38112, 10, -4 }, { -36036, 10, -4 }, { 45623, 10, -4 }, { -39027, 10, -4 }, { 4924, 10, -3 }, { -40632, 10, -4 }, { -40172, 10, -4 }, { 6126, 10, -3 }, { -43385, 10, -4 }, { -42925, 10, -4 }, { -44532, 10, -4 }, { 2286, 10, -4 }, { 308, 10, -3 }, { -13687, 10, -4 }, { 20566, 10, -4 }, { 33618, 10, -4 }, { -35399, 10, -4 }, { 51568, 10, -4 }, { 43277, 10, -4 }, { -55318, 10, -4 }, { -44259, 10, -4 }, { 35917, 10, -4 }, { -39762, 10, -4 }, { -39001, 10, -4 }, { 66767, 10, -4 }, { 58242, 10, -4 }, { 68065, 10, -4 }, { -44623, 10, -4 }, { -438, 10, -2 }, { -47653, 10, -4 } }, y { { 12352, 10, -4 }, { 21935, 10, -4 }, { 20581, 10, -4 }, { -5325, 10, -4 }, { 4949, 10, -4 }, { -39964, 10, -4 }, { 8923, 10, -4 }, { 18254, 10, -4 }, { 23383, 10, -4 }, { 8653, 10, -4 }, { 20553, 10, -4 }, { 17695, 10, -4 }, { 1639, 10, -4 }, { -2233, 10, -4 }, { -4103, 10, -4 }, { 18464, 10, -4 }, { 76, 10, -3 }, { 15576, 10, -4 }, { -12551, 10, -4 }, { 728, 10, -4 }, { -21565, 10, -4 }, { -6079, 10, -4 }, { -6141, 10, -4 }, { -30297, 10, -4 }, { -19753, 10, -4 }, { -19814, 10, -4 }, { -2662, 10, -3 }, { -623, 10, -4 }, { 3047, 10, -3 }, { 16312, 10, -4 }, { -11182, 10, -4 }, { -896, 10, -4 }, { 1924, 10, -3 }, { -11203, 10, -4 }, { -23472, 10, -4 }, { 22126, 10, -4 }, { 33316, 10, -4 }, { -6141, 10, -4 }, { -864, 10, -4 }, { -1028, 10, -4 }, { -28271, 10, -4 }, { -40816, 10, -4 }, { -28731, 10, -4 }, { -25002, 10, -4 }, { -25048, 10, -4 }, { -43077, 10, -4 } }, z { { 23986, 10, -4 }, { -21538, 10, -4 }, { 16687, 10, -4 }, { -23293, 10, -4 }, { -14696, 10, -4 }, { -2332, 10, -4 }, { -216, 10, -3 }, { -4091, 10, -4 }, { 4346, 10, -4 }, { 7923, 10, -4 }, { 358, 10, -4 }, { -10512, 10, -4 }, { -1382, 10, -4 }, { 235, 10, -2 }, { 10267, 10, -4 }, { 4604, 10, -4 }, { -13674, 10, -4 }, { -2395, 10, -4 }, { 11764, 10, -4 }, { -2382, 10, -4 }, { 2663, 10, -4 }, { -14452, 10, -4 }, { 9704, 10, -4 }, { 4166, 10, -4 }, { -14435, 10, -4 }, { 9722, 10, -4 }, { -2347, 10, -4 }, { 7615, 10, -4 }, { 4874, 10, -4 }, { -13911, 10, -4 }, { 25654, 10, -4 }, { 31736, 10, -4 }, { -12718, 10, -4 }, { 20759, 10, -4 }, { -6207, 10, -4 }, { -529, 10, -4 }, { 3627, 10, -4 }, { -31691, 10, -4 }, { -23945, 10, -4 }, { 19219, 10, -4 }, { 13407, 10, -4 }, { 4236, 10, -4 }, { -426, 10, -3 }, { -23868, 10, -4 }, { 19205, 10, -4 }, { 6872, 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 "033E75A300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 752603, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 66285, 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 { "10042902 136 18336260163653084810", "10498660 4 11675141675904972615", "10622 236 18334285496414750707", "10928967 22 18126855017384913967", "11370993 144 16415491419575066289", "11621639 183 16628831761262884000", "11796584 16 18271251521269820316", "12422481 6 17846207796936534950", "12616971 3 17676491592497567688", "12633257 1 15338848624402776717", "13009979 54 18409736135843097577", "13583140 156 16630516328476490117", "14251751 18 18343861096046856850", "14251764 75 8790066084303628695", "14480069 147 17822583793107164011", "14739800 52 9438534871064441190", "14848178 5 18409718578006072875", "14848178 96 10737548510906528923", "14950920 106 16629954546907284667", "15163728 17 10737287909497296360", "15484559 13 12984810343798591292", "15510800 12 17989208118480684943", "15537594 2 18260561034316655913", "17492 89 18338512066546024195", "17909252 39 18119255201186364850", "20626108 58 18335697256443543172", "22393880 68 17313093142535792349", "23559900 14 18342726443060286881", "2838139 119 10737587007257877778", "3459 110 16127797690870389575", "44062 13 18334572435047992285", "46194498 28 14852470872315561871", "463206 1 18262518087330432059", "508706 21 18273219694755668823", "5104073 3 18060700602148857025", "559249 180 18337669699248085781", "57307002 182 13829558921565935467", "574716 61 17530686523911487789", "7970288 3 18337951311263421067" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 51521, 10, -2 }, { 1331, 10, -2 }, { 349, 10, -2 }, { 203, 10, -2 }, { 139, 10, -2 }, { 233, 10, -2 }, { -2, 10, -2 }, { 1188, 10, -2 }, { 78, 10, -2 }, { -287, 10, -2 }, { 3, 10, -2 }, { 157, 10, -2 }, { -53, 10, -2 }, { -13, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 108943, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2896, 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 { 1, 2, 16, 34, 29, 12, 39, 42, 27, 6, 26, 35, 37, 13, 32, 9, 38, 11, 10, 15, 19, 30, 25, 28, 36, 14, 3, 17, 31, 8, 4, 20, 24, 5, 40, 41, 21, 18, 22, 23, 33, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "38", "1 -0.45", "10 0.44", "11 0.28", "12 0.58", "13 0.12", "14 0.37", "15 -0.14", "16 0.57", "17 0.71", "18 0.47", "19 -0.15", "2 -0.57", "20 -0.14", "21 -0.29", "22 -0.15", "23 -0.15", "24 0.14", "25 -0.15", "26 -0.15", "27 0.08", "3 -0.57", "30 0.37", "34 0.15", "35 0.15", "36 0.36", "37 0.36", "38 0.5", "39 0.15", "4 -0.65", "40 0.15", "44 0.15", "45 0.15", "46 0.45", "5 -0.57", "6 -0.53", "7 -0.39", "8 -0.65", "9 -0.99" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 66, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "13", "1 2 acceptor", "1 24 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 8 donor", "1 9 cation", "1 9 donor", "3 4 5 17 anion", "4 7 10 11 12 rings", "6 1 7 10 13 14 15 rings", "6 20 22 23 25 26 27 rings" } } }, count { heavy-atom 27, atom-chiral 3, atom-chiral-def 2, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 24 } } }