PC-Compound ::= { id { id cid 20923743 }, 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, 47, 48, 49 }, element { cl, o, o, o, o, n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 11, 11, 11, 12, 12, 12, 13, 14, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 26, 26, 27, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 25, 19, 29, 15, 16, 23, 30, 9, 12, 13, 15, 18, 33, 16, 17, 34, 10, 14, 13, 37, 38, 15, 31, 32, 14, 16, 19, 21, 20, 22, 24, 23, 35, 25, 36, 26, 39, 27, 28, 40, 28, 27, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, order { single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single } }, 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, 47, 48, 49 }, conformers { { x { { 74461, 10, -4 }, { 5612, 10, -3 }, { -24645, 10, -4 }, { 29292, 10, -4 }, { -90013, 10, -4 }, { -552, 10, -3 }, { -4228, 10, -3 }, { 38051, 10, -4 }, { 152, 10, -4 }, { 12862, 10, -4 }, { 11, 10, -4 }, { -19605, 10, -4 }, { 3376, 10, -4 }, { 14999, 10, -4 }, { -28851, 10, -4 }, { 27675, 10, -4 }, { 51457, 10, -4 }, { -53667, 10, -4 }, { 60219, 10, -4 }, { -66301, 10, -4 }, { 55859, 10, -4 }, { -52415, 10, -4 }, { -77682, 10, -4 }, { 73382, 10, -4 }, { 69022, 10, -4 }, { -63796, 10, -4 }, { -76429, 10, -4 }, { 77783, 10, -4 }, { 57699, 10, -4 }, { -101218, 10, -4 }, { -20928, 10, -4 }, { -22009, 10, -4 }, { -44038, 10, -4 }, { 3566, 10, -3 }, { -67364, 10, -4 }, { 49663, 10, -4 }, { 6769, 10, -4 }, { -9356, 10, -4 }, { -42998, 10, -4 }, { 80262, 10, -4 }, { -62823, 10, -4 }, { -84841, 10, -4 }, { 88067, 10, -4 }, { 68305, 10, -4 }, { 52285, 10, -4 }, { 53582, 10, -4 }, { -100991, 10, -4 }, { -102114, 10, -4 }, { -110201, 10, -4 } }, y { { -32494, 10, -4 }, { 22579, 10, -4 }, { 42, 10, -3 }, { -16817, 10, -4 }, { -896, 10, -4 }, { 6333, 10, -4 }, { 3017, 10, -4 }, { 3592, 10, -4 }, { 17693, 10, -4 }, { 14958, 10, -4 }, { -16373, 10, -4 }, { 6236, 10, -4 }, { -3964, 10, -4 }, { 1735, 10, -4 }, { 2877, 10, -4 }, { -4641, 10, -4 }, { 187, 10, -4 }, { 464, 10, -4 }, { 9755, 10, -4 }, { 107, 10, -3 }, { -12878, 10, -4 }, { -2695, 10, -4 }, { -1484, 10, -4 }, { 6259, 10, -4 }, { -16376, 10, -4 }, { -5248, 10, -4 }, { -4642, 10, -4 }, { -6807, 10, -4 }, { 31764, 10, -4 }, { -362, 10, -3 }, { -954, 10, -4 }, { 16225, 10, -4 }, { 5253, 10, -4 }, { 13331, 10, -4 }, { 3526, 10, -4 }, { -20762, 10, -4 }, { -23951, 10, -4 }, { -18896, 10, -4 }, { -3355, 10, -4 }, { 13657, 10, -4 }, { -7708, 10, -4 }, { -6737, 10, -4 }, { -939, 10, -3 }, { 33083, 10, -4 }, { 28334, 10, -4 }, { 41412, 10, -4 }, { -13887, 10, -4 }, { 3771, 10, -4 }, { -2708, 10, -4 } }, z { { 991, 10, -4 }, { 9963, 10, -4 }, { 7557, 10, -4 }, { -7548, 10, -4 }, { -4123, 10, -4 }, { -11415, 10, -4 }, { -7804, 10, -4 }, { -404, 10, -4 }, { -7045, 10, -4 }, { -4315, 10, -4 }, { -15638, 10, -4 }, { -15256, 10, -4 }, { -11612, 10, -4 }, { -7056, 10, -4 }, { -37, 10, -2 }, { -5263, 10, -4 }, { 27, 10, -2 }, { -155, 10, -4 }, { 7825, 10, -4 }, { -6035, 10, -4 }, { 585, 10, -4 }, { 13372, 10, -4 }, { 1613, 10, -4 }, { 10835, 10, -4 }, { 3596, 10, -4 }, { 21021, 10, -4 }, { 15141, 10, -4 }, { 872, 10, -3 }, { -829, 10, -4 }, { 428, 10, -3 }, { -23395, 10, -4 }, { -19073, 10, -4 }, { -17578, 10, -4 }, { 1357, 10, -4 }, { -16577, 10, -4 }, { -3423, 10, -4 }, { -15755, 10, -4 }, { -18613, 10, -4 }, { 18636, 10, -4 }, { 14836, 10, -4 }, { 31557, 10, -4 }, { 2166, 10, -3 }, { 11113, 10, -4 }, { -319, 10, -3 }, { -9703, 10, -4 }, { 2257, 10, -4 }, { 8088, 10, -4 }, { 12314, 10, -4 }, { -1915, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "013F455F00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 953472, 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 { 55822, 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 { "10 15 18409167739902559517", "10369192 42 12319739142644935801", "10533779 47 18335995194441564747", "106641 1 18343299275305466911", "10816530 90 13182726070963648018", "10883706 142 15195565689008545070", "11456790 92 17632573830241797642", "11638347 137 18410856542586956227", "11719270 70 17530967981518854106", "12758862 56 16009035021198425257", "13540713 4 17983299222548945997", "13540713 5 17983288519474639613", "13885169 127 17603301523775460221", "14068700 675 15213301919898360647", "14251764 18 17203610398183016145", "14344974 52 10951756483838886725", "14849402 71 17632292445021920497", "15065858 18 18261107492423861415", "15183329 4 12973604434572983745", "15301273 46 18186799166758484677", "15419008 91 17241027899362130013", "15510794 2 17895189974838358754", "1577012 14 17418086650766057140", "15840311 113 18131353037939138732", "16120349 18 18272083933276924749", "1754911 235 10087639278941736835", "1818759 1 15791738486170317289", "19841028 212 16588295030351092786", "20105231 36 18339928117891815390", "20554085 129 14692569918764693230", "21150785 3 12612755709464146534", "21267235 1 18339922620385624878", "21792934 111 18260264149018925613", "22224240 67 18273214201276277543", "23522609 53 17774164646662535308", "23576562 1 10159110837260665835", "3004659 81 15285363928777481110", "3092352 35 16487252175264206662", "3178227 256 18412262839760324110", "3383291 50 17531252772669156411", "3711267 37 14692579840398103947", "397830 11 17749953391938932028", "5219985 9 13984659252483199071", "5283156 175 14201394984840229077", "5470011 282 7853851685252226523", "5758199 1 16988844977688179887", "59682541 35 18273213118880975123", "59682541 52 8935006971241058356", "6126387 218 18341613690854867393", "68570916 9 18198901590098163631", "9689198 14 12247684859588514473" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56589, 10, -2 }, { 3153, 10, -2 }, { 21, 10, -1 }, { 138, 10, -2 }, { 3546, 10, -2 }, { 18, 10, -2 }, { -21, 10, -2 }, { -795, 10, -2 }, { -1216, 10, -2 }, { -723, 10, -2 }, { 2, 10, -2 }, { 136, 10, -2 }, { -1, 10, -1 }, { 148, 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 { 1204388, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 315, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 7, 48, 44, 31, 51, 24, 33, 46, 35, 60, 41, 54, 55, 39, 25, 15, 14, 38, 57, 21, 27, 32, 11, 37, 52, 42, 36, 20, 4, 26, 30, 13, 10, 40, 61, 56, 50, 17, 9, 45, 19, 28, 6, 2, 59, 58, 23, 22, 1, 12, 49, 16, 29, 47, 43, 53, 18, 34, 5, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "41", "1 -0.18", "10 -0.23", "11 -0.88", "12 0.32", "13 -0.07", "14 0.14", "15 0.57", "16 0.72", "17 0.12", "18 0.12", "19 0.08", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.08", "24 -0.15", "25 0.18", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.28", "3 -0.57", "30 0.28", "33 0.37", "34 0.37", "35 0.15", "36 0.15", "37 0.4", "38 0.4", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 -0.36", "6 0.31", "7 -0.55", "8 -0.55", "9 -0.42" } }, { 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 { 9, 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 { "11", "1 11 cation", "1 11 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "1 8 donor", "5 6 9 10 13 14 rings", "6 17 19 21 24 25 28 rings", "6 18 20 22 23 26 27 rings" } } }, count { heavy-atom 30, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 14 } }