PC-Compounds ::= { { id { id cid 3634 }, 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 { s, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 10, 18, 14, 21, 49, 6, 11, 12, 7, 8, 30, 7, 26, 27, 28, 29, 9, 15, 10, 14, 13, 19, 31, 32, 20, 33, 34, 17, 21, 16, 17, 35, 18, 22, 36, 23, 37, 38, 39, 40, 41, 42, 43, 44, 24, 45, 25, 46, 25, 47, 48 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, 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 { { -36888, 10, -4 }, { -2907, 10, -4 }, { -29703, 10, -4 }, { 51775, 10, -4 }, { 14921, 10, -4 }, { 37874, 10, -4 }, { 28516, 10, -4 }, { 4014, 10, -4 }, { -9436, 10, -4 }, { -19585, 10, -4 }, { 60833, 10, -4 }, { 54605, 10, -4 }, { -16085, 10, -4 }, { -12216, 10, -4 }, { 7335, 10, -4 }, { -25863, 10, -4 }, { -2723, 10, -4 }, { -37207, 10, -4 }, { 58065, 10, -4 }, { 68869, 10, -4 }, { -26332, 10, -4 }, { -27225, 10, -4 }, { -49793, 10, -4 }, { -39773, 10, -4 }, { -51072, 10, -4 }, { 35753, 10, -4 }, { 35445, 10, -4 }, { 307, 10, -2 }, { 29856, 10, -4 }, { 12945, 10, -4 }, { 71214, 10, -4 }, { 60193, 10, -4 }, { 48535, 10, -4 }, { 52751, 10, -4 }, { 17521, 10, -4 }, { -18, 10, -4 }, { 49052, 10, -4 }, { 57212, 10, -4 }, { 66368, 10, -4 }, { 76202, 10, -4 }, { 71428, 10, -4 }, { 70035, 10, -4 }, { -35373, 10, -4 }, { -22207, 10, -4 }, { -18573, 10, -4 }, { -58824, 10, -4 }, { -40701, 10, -4 }, { -60876, 10, -4 }, { -36097, 10, -4 } }, y { { 9843, 10, -4 }, { -18154, 10, -4 }, { 42405, 10, -4 }, { -4126, 10, -4 }, { -832, 10, -4 }, { -8553, 10, -4 }, { 3489, 10, -4 }, { 8191, 10, -4 }, { 4091, 10, -4 }, { 1366, 10, -3 }, { -15594, 10, -4 }, { 3728, 10, -4 }, { 27246, 10, -4 }, { -10437, 10, -4 }, { 21705, 10, -4 }, { -15954, 10, -4 }, { 31245, 10, -4 }, { -7841, 10, -4 }, { -2389, 10, -3 }, { 8956, 10, -4 }, { 38162, 10, -4 }, { -29928, 10, -4 }, { -13883, 10, -4 }, { -35778, 10, -4 }, { -27749, 10, -4 }, { -15334, 10, -4 }, { -13949, 10, -4 }, { 10072, 10, -4 }, { 899, 10, -3 }, { -10735, 10, -4 }, { -12244, 10, -4 }, { -21975, 10, -4 }, { 12804, 10, -4 }, { -1963, 10, -4 }, { 25441, 10, -4 }, { 41754, 10, -4 }, { -30023, 10, -4 }, { -17656, 10, -4 }, { -30848, 10, -4 }, { 1142, 10, -4 }, { 13634, 10, -4 }, { 16596, 10, -4 }, { 35401, 10, -4 }, { 46798, 10, -4 }, { -36487, 10, -4 }, { -7841, 10, -4 }, { -4658, 10, -3 }, { -32244, 10, -4 }, { 49676, 10, -4 } }, z { { 71, 10, -4 }, { -3581, 10, -4 }, { -11172, 10, -4 }, { -1194, 10, -4 }, { -1056, 10, -4 }, { -1278, 10, -4 }, { -798, 10, -4 }, { -482, 10, -4 }, { -524, 10, -4 }, { 265, 10, -4 }, { -2023, 10, -4 }, { 10829, 10, -4 }, { 1092, 10, -4 }, { -1429, 10, -4 }, { 36, 10, -3 }, { 293, 10, -4 }, { 1151, 10, -4 }, { 1139, 10, -4 }, { -14445, 10, -4 }, { 10739, 10, -4 }, { 1949, 10, -4 }, { 1073, 10, -4 }, { 2764, 10, -4 }, { 2704, 10, -4 }, { 3553, 10, -4 }, { 71, 10, -2 }, { -10499, 10, -4 }, { -93, 10, -2 }, { 8544, 10, -4 }, { -1611, 10, -4 }, { -296, 10, -3 }, { 6881, 10, -4 }, { 11221, 10, -4 }, { 20024, 10, -4 }, { 422, 10, -4 }, { 1761, 10, -4 }, { -13472, 10, -4 }, { -23411, 10, -4 }, { -16113, 10, -4 }, { 12956, 10, -4 }, { 1169, 10, -4 }, { 18511, 10, -4 }, { 7445, 10, -4 }, { 7314, 10, -4 }, { 471, 10, -4 }, { 3427, 10, -4 }, { 3309, 10, -4 }, { 4813, 10, -4 }, { -10273, 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 "00000E3200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 836528, 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 { 45697, 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 { "10319926 262 18269256990836039986", "10411042 1 18338237201597893459", "1100329 8 18411142433470724257", "11056379 131 18337394842013832676", "12107183 9 18269289001180025627", "12293681 160 17697863783808128473", "12516196 113 18339642360104313738", "12788726 201 18262533588136168326", "13009979 54 18041575727234099861", "13140716 1 18341055224298884913", "138480 1 15815937268155904997", "14790565 3 17619350909774269585", "14866123 147 18340212891080700993", "15042514 8 18411142433106265921", "15131766 46 15480674676240100104", "15230672 131 17759812447003426446", "15250474 111 18116145576815055482", "15927050 60 18051975814738049607", "16087824 20 18337108961836143085", "17492 89 18411420601464762334", "17844677 252 18411143511575476480", "19958102 18 18118960287346408910", "21236236 1 18342455898400349505", "21267235 1 18337399326012976483", "21478907 32 18410014381341777657", "22122407 14 15769776848889973761", "2297311 6 18412554210378887518", "23557571 272 18271814471534322180", "23559900 14 18339915017328426137", "255183 313 18196108668120428697", "3004659 81 18113902714827851822", "3103668 31 18261105245977098973", "335352 9 18410292549879407991", "3421961 26 18124597741007085881", "3882209 13 16903523128998398406", "4073 2 18340487760640498114", "4409770 3 18262512599185218797", "5104073 3 18272646806516735690", "59755656 215 18338235959935821775", "77188 2 18193840568720997837", "7970288 3 18267022936852119455" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 49664, 10, -2 }, { 1412, 10, -2 }, { 48, 10, -1 }, { 85, 10, -2 }, { 257, 10, -1 }, { 26, 10, -1 }, { -5, 10, -2 }, { -979, 10, -2 }, { 161, 10, -2 }, { -656, 10, -2 }, { -62, 10, -2 }, { 88, 10, -2 }, { -1, 10, -2 }, { 214, 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 { 1045743, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2804, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 12, 11, 21, 22, 20, 19, 13, 15, 4, 7, 9, 6, 16, 3, 14, 10, 8, 18, 2, 17, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.2", "10 0.1", "11 0.27", "12 0.27", "13 -0.14", "14 0.4", "15 -0.15", "16 0.09", "17 -0.15", "18 0.1", "2 -0.57", "21 0.42", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "3 -0.68", "30 0.4", "35 0.15", "36 0.15", "4 -0.81", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.4", "5 -0.87", "6 0.27", "7 0.37", "8 0.1", "9 0.09" } }, { 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 { 7, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 cation", "1 5 cation", "1 5 donor", "6 1 9 10 14 16 18 rings", "6 16 18 22 23 24 25 rings", "6 8 9 10 13 15 17 rings" } } }, count { heavy-atom 25, 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 4 } } }