PC-Compounds ::= { { id { id cid 45257818 }, 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 }, element { br, br, o, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 10, 10, 11, 12, 13, 13, 15, 15, 16, 16, 17, 17, 18 }, aid2 { 11, 12, 14, 28, 19, 7, 9, 10, 8, 13, 15, 8, 20, 21, 12, 22, 11, 23, 14, 14, 16, 24, 17, 25, 18, 19, 18, 26, 27 }, order { single, single, single, single, triple, single, double, single, single, double, single, double, single, single, single, single, double, single, single, double, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 7, ltop 5, lbottom 20, right 8, rtop 21, rbottom 6, parity opposite, 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 }, conformers { { x { { 52906, 10, -4 }, { 39218, 10, -4 }, { 57169, 10, -4 }, { -63323, 10, -4 }, { 17133, 10, -4 }, { -21532, 10, -4 }, { 2938, 10, -4 }, { -7525, 10, -4 }, { 20974, 10, -4 }, { 26734, 10, -4 }, { 40174, 10, -4 }, { 34415, 10, -4 }, { -31459, 10, -4 }, { 44015, 10, -4 }, { -25034, 10, -4 }, { -44887, 10, -4 }, { -38463, 10, -4 }, { -4839, 10, -3 }, { -55061, 10, -4 }, { 1314, 10, -4 }, { -5848, 10, -4 }, { 13735, 10, -4 }, { 23736, 10, -4 }, { -28766, 10, -4 }, { -17689, 10, -4 }, { -41198, 10, -4 }, { -58813, 10, -4 }, { 57938, 10, -4 } }, y { { 22384, 10, -4 }, { -30814, 10, -4 }, { -7256, 10, -4 }, { -18573, 10, -4 }, { 3687, 10, -4 }, { 2806, 10, -4 }, { 7574, 10, -4 }, { -1018, 10, -4 }, { -9338, 10, -4 }, { 13039, 10, -4 }, { 9367, 10, -4 }, { -1301, 10, -3 }, { -5967, 10, -4 }, { -3658, 10, -4 }, { 15255, 10, -4 }, { -229, 10, -3 }, { 1893, 10, -3 }, { 10158, 10, -4 }, { -11277, 10, -4 }, { 18304, 10, -4 }, { -11701, 10, -4 }, { -16758, 10, -4 }, { 23198, 10, -4 }, { -15687, 10, -4 }, { 22327, 10, -4 }, { 28601, 10, -4 }, { 13163, 10, -4 }, { -16613, 10, -4 } }, z { { -9262, 10, -4 }, { 7515, 10, -4 }, { -1456, 10, -4 }, { -9626, 10, -4 }, { 573, 10, -4 }, { 1982, 10, -4 }, { 1292, 10, -4 }, { 1098, 10, -4 }, { 3761, 10, -4 }, { -3295, 10, -4 }, { -3973, 10, -4 }, { 3087, 10, -4 }, { -2385, 10, -4 }, { -781, 10, -4 }, { 7211, 10, -4 }, { -1525, 10, -4 }, { 8074, 10, -4 }, { 3704, 10, -4 }, { -5994, 10, -4 }, { 1826, 10, -4 }, { 34, 10, -4 }, { 7017, 10, -4 }, { -5796, 10, -4 }, { -6484, 10, -4 }, { 10946, 10, -4 }, { 12195, 10, -4 }, { 4452, 10, -4 }, { 1087, 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 "02B2945A00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 498549, 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 { 30446, 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 { "10595046 47 18411420613510861625", "10693767 8 18269285565385894270", "10912923 1 18341898467611629809", "11524674 6 15267064779096243439", "12107183 9 17762904259939364681", "12236239 1 18413672413282296948", "12596602 18 17846497024143747482", "12839892 36 17846772971598379087", "13073987 5 18413107251610590001", "13167823 11 18413388709296661351", "13288520 33 18202282511861762621", "13533116 47 18411134744735121555", "14251718 22 18273217525185176101", "14528608 73 18410017658507436716", "14576447 43 18410854352464566314", "15196674 1 18411700959048102649", "15250474 111 18412254030551181343", "17492 89 18199751345020127255", "17834072 33 18411139138454938724", "17844677 252 18336273361681585381", "17857418 61 18411413990840109331", "18335252 98 18042412486075259635", "18681886 176 18131068234647129658", "200 152 18413387648840536017", "20028762 73 18339917100762916514", "20281475 54 18339074895775799842", "20612939 158 18187089464331367924", "20645477 70 18187643579273408098", "21054139 6 18411134744956972766", "21065198 48 18412546492042990625", "21267235 1 18342183266761164919", "220451 1 18342746204225238889", "22224240 67 18409440407061629514", "22646028 1 18413388726555567433", "2297311 6 17203339935249491641", "23081809 10 18411704287484467081", "23402539 116 18343017783824276341", "23522609 53 18057071136205167681", "23559900 14 18265890449044959713", "239999 70 18342746183209611438", "29717793 49 18271810094704249764", "3004659 81 18340770347544467282", "314194 84 18410296921428050187", "34797466 226 16773242915398364736", "351380 3 18060415850476031031", "4073 2 18113626719791463755", "4214541 1 18341332210776197777", "42630746 31 18408040728553800292", "474 4 17968947521153534692", "5104073 3 18272652320769323787", "5281201 14 17603867750266364252", "542803 24 18411422808144217296", "573450 72 18200591393831505337", "6025842 7 18333732438297948166", "6327066 14 17681002004972329124", "67856867 119 18411696578461328184", "7495541 125 17703785942107032961", "77779 3 18410295778734757505", "90127 26 17313386677960284589", "9709674 26 18337963306853507467", "9971528 1 17749113283624993348" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 39205, 10, -2 }, { 1539, 10, -2 }, { 254, 10, -2 }, { 87, 10, -2 }, { 831, 10, -2 }, { 104, 10, -2 }, { -2, 10, -2 }, { 212, 10, -2 }, { -309, 10, -2 }, { -279, 10, -2 }, { 15, 10, -2 }, { 35, 10, -2 }, { -2, 10, -2 }, { -267, 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 { 814663, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2293, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.04.19" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 3, 1, 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 { "28", "1 -0.11", "10 -0.15", "11 0.11", "12 0.11", "13 -0.15", "14 0.08", "15 -0.15", "16 0.07", "17 -0.15", "18 -0.15", "19 0.48", "2 -0.11", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.45", "3 -0.53", "4 -0.56", "5 0.03", "6 0.03", "7 -0.18", "8 -0.18", "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 { 2, 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 { "6", "1 1 hydrophobe", "1 2 hydrophobe", "1 3 donor", "1 4 acceptor", "6 5 9 10 11 12 14 rings", "6 6 13 15 16 17 18 rings" } } }, count { heavy-atom 19, 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 3 } } }