PC-Compound ::= { id { id cid 5288538 }, 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 { p, p, o, o, o, o, o, o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 4, 4, 5, 6, 7, 8, 11, 11, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 21, 22, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26 }, aid2 { 5, 6, 9, 24, 3, 7, 8, 10, 19, 18, 40, 41, 42, 43, 44, 27, 45, 27, 20, 21, 17, 23, 16, 17, 18, 19, 21, 28, 29, 20, 30, 31, 22, 32, 33, 34, 35, 25, 27, 26, 36, 37, 26, 38, 39 }, order { single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 25, ltop 23, lbottom 38, right 26, rtop 39, rbottom 24, 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, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45 }, conformers { { x { { 6344, 10, -3 }, { -32228, 10, -4 }, { -33271, 10, -4 }, { -13963, 10, -4 }, { 75796, 10, -4 }, { 58568, 10, -4 }, { -38694, 10, -4 }, { -16452, 10, -4 }, { 66069, 10, -4 }, { -38418, 10, -4 }, { 106, 10, -2 }, { 17583, 10, -4 }, { -43779, 10, -4 }, { 2949, 10, -4 }, { -20492, 10, -4 }, { -29681, 10, -4 }, { -7923, 10, -4 }, { -2283, 10, -3 }, { -27622, 10, -4 }, { -34552, 10, -4 }, { -41097, 10, -4 }, { -37631, 10, -4 }, { 14206, 10, -4 }, { 50426, 10, -4 }, { 26724, 10, -4 }, { 37921, 10, -4 }, { 14352, 10, -4 }, { -1021, 10, -3 }, { -5162, 10, -4 }, { -17072, 10, -4 }, { -3263, 10, -3 }, { -48712, 10, -4 }, { -2997, 10, -3 }, { -47226, 10, -4 }, { -38387, 10, -4 }, { 49314, 10, -4 }, { 53111, 10, -4 }, { 26305, 10, -4 }, { 38318, 10, -4 }, { -17022, 10, -4 }, { 84406, 10, -4 }, { 63912, 10, -4 }, { -4009, 10, -3 }, { -13217, 10, -4 }, { 10579, 10, -4 } }, y { { -1581, 10, -4 }, { 33949, 10, -4 }, { 17856, 10, -4 }, { -32831, 10, -4 }, { -2082, 10, -4 }, { -16911, 10, -4 }, { 36961, 10, -4 }, { 36641, 10, -4 }, { 5244, 10, -4 }, { 41511, 10, -4 }, { 18796, 10, -4 }, { 354, 10, -4 }, { -23952, 10, -4 }, { -6376, 10, -4 }, { -11903, 10, -4 }, { -4439, 10, -4 }, { -5439, 10, -4 }, { -25332, 10, -4 }, { 10008, 10, -4 }, { -30849, 10, -4 }, { -10892, 10, -4 }, { -45265, 10, -4 }, { -869, 10, -4 }, { 611, 10, -3 }, { -443, 10, -4 }, { 5707, 10, -4 }, { 6026, 10, -4 }, { 4895, 10, -4 }, { -10433, 10, -4 }, { 12511, 10, -4 }, { 12522, 10, -4 }, { -5642, 10, -4 }, { -51677, 10, -4 }, { -47988, 10, -4 }, { -47335, 10, -4 }, { 82, 10, -3 }, { 16492, 10, -4 }, { -5543, 10, -4 }, { 10877, 10, -4 }, { -41986, 10, -4 }, { -5672, 10, -4 }, { -23309, 10, -4 }, { 46278, 10, -4 }, { 45894, 10, -4 }, { 23743, 10, -4 } }, z { { 2726, 10, -4 }, { -514, 10, -4 }, { -1604, 10, -4 }, { -1095, 10, -3 }, { 13056, 10, -4 }, { 1785, 10, -4 }, { 13999, 10, -4 }, { 1811, 10, -4 }, { -10268, 10, -4 }, { -11903, 10, -4 }, { -11465, 10, -4 }, { -23291, 10, -4 }, { 8092, 10, -4 }, { 3144, 10, -4 }, { -1359, 10, -4 }, { 5854, 10, -4 }, { -6475, 10, -4 }, { -3894, 10, -4 }, { 8835, 10, -4 }, { 1019, 10, -4 }, { 10332, 10, -4 }, { -1393, 10, -4 }, { 295, 10, -4 }, { 12499, 10, -4 }, { 8392, 10, -4 }, { 4337, 10, -4 }, { -13058, 10, -4 }, { -9309, 10, -4 }, { -15862, 10, -4 }, { 10296, 10, -4 }, { 1826, 10, -3 }, { 16017, 10, -4 }, { 3083, 10, -4 }, { 3142, 10, -4 }, { -12116, 10, -4 }, { 2202, 10, -3 }, { 14686, 10, -4 }, { 17966, 10, -4 }, { -5203, 10, -4 }, { -11867, 10, -4 }, { 10027, 10, -4 }, { -3382, 10, -4 }, { 16731, 10, -4 }, { 2158, 10, -4 }, { -19935, 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 "0050B25A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { -13301, 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 { 76257, 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 { "10411042 1 18122904498034276507", "11049842 53 18048909340752839598", "12107183 9 18047744898215612418", "12788726 201 18190197839294747365", "13009979 54 18042975448195865439", "13583140 156 17846206778996922058", "14178342 30 18409453578608448910", "14347332 77 18336829813581336822", "14844126 61 18335703853824293489", "14856354 85 18338806740010295142", "15230672 131 18121786033069576142", "17844677 252 18411420657167423128", "21033648 29 17988348304814340328", "2132832 1 18042123322373872717", "23081809 10 17676488350814961528", "23366157 5 17183348860105177823", "23522609 53 17895776023638004172", "23557571 272 18202572777850843561", "244849 19 17560255608782012580", "25147074 1 17822870761225655556", "3504750 166 18335410249997640530", "4409770 3 18409440385196532365", "4938544 92 18408879616728087124", "6327066 14 18118115871397400189", "90316 7 18267031720782004027", "9981440 41 18192716636041007033" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49469, 10, -2 }, { 1421, 10, -2 }, { 499, 10, -2 }, { 132, 10, -2 }, { 317, 10, -1 }, { 205, 10, -2 }, { -34, 10, -2 }, { -273, 10, -2 }, { 4, 10, 0 }, { -1203, 10, -2 }, { -51, 10, -2 }, { 6, 10, -1 }, { 36, 10, -2 }, { -22, 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 { 98941, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2931, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 71, 21, 20, 36, 35, 26, 58, 37, 45, 25, 64, 72, 63, 42, 22, 62, 10, 68, 55, 14, 70, 48, 17, 61, 41, 65, 13, 66, 57, 39, 53, 9, 33, 8, 49, 23, 27, 24, 67, 12, 34, 74, 54, 18, 40, 38, 29, 69, 28, 56, 50, 7, 32, 51, 46, 16, 44, 59, 11, 3, 31, 60, 52, 43, 73, 5, 19, 47, 4, 15, 30, 2, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "36", "1 1.24", "10 -0.7", "11 -0.65", "12 -0.57", "13 -0.62", "14 -0.7", "15 -0.14", "16 -0.14", "17 0.39", "18 0.08", "19 0.42", "2 1.51", "20 0.17", "21 0.16", "22 0.14", "23 0.44", "24 0.14", "25 -0.14", "26 -0.29", "27 0.72", "3 -0.55", "32 0.15", "38 0.15", "39 0.15", "4 -0.53", "40 0.45", "41 0.5", "42 0.5", "43 0.5", "44 0.5", "45 0.5", "5 -0.77", "6 -0.77", "7 -0.77", "8 -0.77", "9 -0.7" } }, { 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 { "15", "1 10 acceptor", "1 11 acceptor", "1 12 acceptor", "1 13 acceptor", "1 14 acceptor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "3 11 12 27 anion", "4 1 5 6 9 anion", "4 2 7 8 10 anion", "6 13 15 16 18 20 21 rings" } } }, count { heavy-atom 27, 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 } }