PC-Compound ::= { id { id cid 10120522 }, 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, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69 }, element { f, f, f, f, f, f, 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, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 17, 17, 17, 18, 18, 19, 19, 21, 21, 22, 23, 23, 23, 24, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 29, 30, 30, 31, 31, 32, 32, 33, 34, 34, 37, 37, 38, 38, 38, 39, 39, 40 }, aid2 { 35, 35, 35, 36, 36, 36, 12, 49, 20, 14, 15, 16, 20, 21, 29, 16, 25, 13, 14, 41, 15, 42, 43, 44, 45, 46, 47, 18, 19, 20, 23, 24, 22, 48, 27, 28, 22, 25, 26, 50, 51, 52, 53, 54, 55, 56, 32, 34, 30, 57, 31, 58, 59, 60, 61, 33, 36, 33, 35, 37, 38, 62, 39, 63, 40, 64, 65, 66, 67, 40, 68, 69 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 12, above 7, top 14, bottom 13, below 41, parity counterclockwise, type tetrahedral } }, 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, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69 }, conformers { { x { { -22187, 10, -4 }, { -43546, 10, -4 }, { -32987, 10, -4 }, { -63833, 10, -4 }, { -63749, 10, -4 }, { -74171, 10, -4 }, { 76317, 10, -4 }, { 661, 10, -4 }, { 51763, 10, -4 }, { 711, 10, -4 }, { 28531, 10, -4 }, { 75011, 10, -4 }, { 69878, 10, -4 }, { 63893, 10, -4 }, { 54848, 10, -4 }, { 38973, 10, -4 }, { -19991, 10, -4 }, { 37674, 10, -4 }, { -30022, 10, -4 }, { -5318, 10, -4 }, { 14376, 10, -4 }, { 24832, 10, -4 }, { -20171, 10, -4 }, { -24245, 10, -4 }, { 16203, 10, -4 }, { 23216, 10, -4 }, { -41289, 10, -4 }, { -27315, 10, -4 }, { -6072, 10, -4 }, { -5041, 10, -3 }, { -36436, 10, -4 }, { 22177, 10, -4 }, { -47983, 10, -4 }, { 22705, 10, -4 }, { -33844, 10, -4 }, { -62763, 10, -4 }, { 20622, 10, -4 }, { 22679, 10, -4 }, { 21151, 10, -4 }, { 20111, 10, -4 }, { 84704, 10, -4 }, { 74415, 10, -4 }, { 71633, 10, -4 }, { 63495, 10, -4 }, { 65503, 10, -4 }, { 49332, 10, -4 }, { 52529, 10, -4 }, { 4614, 10, -3 }, { 79337, 10, -4 }, { -29051, 10, -4 }, { -11439, 10, -4 }, { -20076, 10, -4 }, { -23732, 10, -4 }, { -34536, 10, -4 }, { -17741, 10, -4 }, { 7981, 10, -4 }, { -43362, 10, -4 }, { -18478, 10, -4 }, { -122, 10, -3 }, { -5087, 10, -4 }, { -16551, 10, -4 }, { -55094, 10, -4 }, { 23513, 10, -4 }, { 19818, 10, -4 }, { 33095, 10, -4 }, { 17305, 10, -4 }, { 18139, 10, -4 }, { 2075, 10, -3 }, { 18903, 10, -4 } }, y { { -3755, 10, -3 }, { -4131, 10, -3 }, { -39409, 10, -4 }, { 18231, 10, -4 }, { 1591, 10, -4 }, { -211, 10, -4 }, { -19692, 10, -4 }, { 5295, 10, -4 }, { -15975, 10, -4 }, { 455, 10, -3 }, { -19407, 10, -4 }, { -17914, 10, -4 }, { -30694, 10, -4 }, { -7794, 10, -4 }, { -30247, 10, -4 }, { -1083, 10, -3 }, { 12422, 10, -4 }, { 2962, 10, -4 }, { 2795, 10, -4 }, { 7126, 10, -4 }, { -405, 10, -4 }, { 8293, 10, -4 }, { 26958, 10, -4 }, { 13394, 10, -4 }, { -13859, 10, -4 }, { 22701, 10, -4 }, { 805, 10, -3 }, { -1067, 10, -3 }, { 6605, 10, -4 }, { -7, 10, -2 }, { -19421, 10, -4 }, { 29556, 10, -4 }, { -14437, 10, -4 }, { 29692, 10, -4 }, { -34108, 10, -4 }, { 4629, 10, -4 }, { 43419, 10, -4 }, { 22391, 10, -4 }, { 43555, 10, -4 }, { 50417, 10, -4 }, { -14781, 10, -4 }, { -39764, 10, -4 }, { -304, 10, -2 }, { -325, 10, -4 }, { -2912, 10, -4 }, { -35558, 10, -4 }, { -3477, 10, -3 }, { 974, 10, -3 }, { -1124, 10, -3 }, { 32451, 10, -4 }, { 32534, 10, -4 }, { 27452, 10, -4 }, { 3647, 10, -4 }, { 17046, 10, -4 }, { 20255, 10, -4 }, { -2092, 10, -3 }, { 18687, 10, -4 }, { -14648, 10, -4 }, { 476, 10, -4 }, { 17115, 10, -4 }, { 3924, 10, -4 }, { -21259, 10, -4 }, { 24518, 10, -4 }, { 4891, 10, -3 }, { 21333, 10, -4 }, { 28008, 10, -4 }, { 12475, 10, -4 }, { 49004, 10, -4 }, { 6121, 10, -3 } }, z { { 798, 10, -3 }, { 8112, 10, -4 }, { -10802, 10, -4 }, { -10369, 10, -4 }, { -2428, 10, -3 }, { -528, 10, -3 }, { -17248, 10, -4 }, { 23877, 10, -4 }, { 193, 10, -4 }, { 698, 10, -4 }, { 739, 10, -4 }, { -3185, 10, -4 }, { 3262, 10, -4 }, { -405, 10, -4 }, { 48, 10, -3 }, { 326, 10, -4 }, { 13687, 10, -4 }, { 15, 10, -4 }, { 7193, 10, -4 }, { 13177, 10, -4 }, { 553, 10, -4 }, { 136, 10, -4 }, { 8379, 10, -4 }, { 28619, 10, -4 }, { 846, 10, -4 }, { -182, 10, -4 }, { 1344, 10, -4 }, { 7506, 10, -4 }, { -12169, 10, -4 }, { -4559, 10, -4 }, { 1605, 10, -4 }, { -12281, 10, -4 }, { -4428, 10, -4 }, { 11873, 10, -4 }, { 1746, 10, -4 }, { -11, 10, -1 }, { -12323, 10, -4 }, { -25395, 10, -4 }, { 11829, 10, -4 }, { -268, 10, -4 }, { 8, 10, -2 }, { -838, 10, -4 }, { 14082, 10, -4 }, { -8408, 10, -4 }, { 9273, 10, -4 }, { 8312, 10, -4 }, { -9229, 10, -4 }, { -197, 10, -4 }, { -20992, 10, -4 }, { 11727, 10, -4 }, { 11967, 10, -4 }, { -2541, 10, -4 }, { 3363, 10, -3 }, { 29666, 10, -4 }, { 34183, 10, -4 }, { 1177, 10, -4 }, { 1294, 10, -4 }, { 1238, 10, -3 }, { -19838, 10, -4 }, { -1498, 10, -3 }, { -12217, 10, -4 }, { -9027, 10, -4 }, { 21404, 10, -4 }, { -21668, 10, -4 }, { -28611, 10, -4 }, { -33121, 10, -4 }, { -25147, 10, -4 }, { 21214, 10, -4 }, { -3, 10, -2 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "009A6D4A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1569933, 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 { 45671, 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 { "10165383 225 13407080271791151179", "10391435 84 18341324561787973874", "10930396 42 18189873398277663496", "10940486 97 18339090306514330452", "11421498 54 11314301737813972446", "11621639 179 17460578244237250213", "12166972 35 18272083885710628888", "12342043 65 17098656579423710432", "12608794 3 18269294395479536457", "131258 43 18059314131852366788", "14068700 675 18130781222719401752", "14117953 113 18339360764889235143", "14340393 91 18040996211186188460", "14955137 171 18343866628407410412", "15082195 135 17752485623221145893", "15361156 5 17458637725824157614", "15392192 29 18200048251818866674", "15968369 26 17837748377588900481", "15975801 100 16445868589352353765", "17492 89 18266462190126587907", "18681886 176 18341886385905770330", "19319366 153 17478329098899441334", "22393880 68 18194413418273310989", "23559900 14 18340480162110148337", "23576562 1 18041003980892328999", "24771293 8 18341338834438837600", "249057 3 18408602544076647373", "283562 15 18045506310084877890", "3004659 81 18409440393470014507", "32027 91 18411978083048875800", "3504750 166 17975127644649623194", "4015057 19 18270953648677828681", "4144715 1 18115871978190680371", "4280585 95 18410289181991947778", "4394409 98 18337392622006598519", "4516262 110 8790881852641664987", "46939830 39 18187087247875003932", "508180 173 18041275457418068713", "5219985 9 18337673006388663020", "6004065 56 18409448077350941480", "6695519 79 17334510782899369913", "77296 10 18265334082622314136" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 75286, 10, -2 }, { 1666, 10, -2 }, { 573, 10, -2 }, { 173, 10, -2 }, { 395, 10, -2 }, { 223, 10, -2 }, { 5, 10, -2 }, { -1531, 10, -2 }, { -609, 10, -2 }, { 379, 10, -2 }, { -1, 10, -2 }, { -108, 10, -2 }, { 114, 10, -2 }, { -12, 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 { 1643363, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4151, 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, 16, 21, 22, 29, 31, 27, 24, 32, 18, 11, 12, 25, 5, 14, 26, 8, 15, 28, 30, 19, 6, 23, 9, 13, 17, 20, 7, 3, 4, 10, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "45", "1 -0.34", "10 -0.48", "11 -0.62", "12 0.28", "14 0.37", "15 0.37", "16 0.41", "17 0.2", "18 -0.15", "19 -0.14", "2 -0.34", "20 0.57", "21 0.12", "25 0.16", "27 -0.15", "28 -0.15", "29 0.3", "3 -0.34", "30 -0.14", "31 -0.14", "32 -0.14", "33 -0.15", "34 -0.15", "35 1.16", "36 1.16", "37 -0.15", "38 0.14", "39 -0.15", "4 -0.34", "40 -0.15", "48 0.15", "49 0.4", "5 -0.34", "56 0.15", "57 0.15", "58 0.15", "6 -0.34", "62 0.15", "63 0.15", "64 0.15", "68 0.15", "69 0.15", "7 -0.68", "8 -0.57", "9 -0.84" } }, { 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 { "9", "1 7 acceptor", "1 7 donor", "1 8 acceptor", "3 17 23 24 hydrophobe", "3 9 11 16 cation", "5 9 12 13 14 15 rings", "6 11 16 18 21 22 25 rings", "6 19 27 28 30 31 33 rings", "6 26 32 34 37 39 40 rings" } } }, count { heavy-atom 40, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }