PC-Compounds ::= { { id { id cid 16197146 }, 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 }, element { br, o, o, 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, 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, 2, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 17, 19, 19, 20, 20, 21, 21, 22, 22, 22, 25, 25, 26, 26, 27, 27, 28, 29, 29, 29, 30, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36 }, aid2 { 23, 11, 14, 11, 17, 18, 34, 62, 18, 22, 48, 24, 27, 53, 24, 28, 10, 12, 13, 37, 11, 38, 39, 40, 14, 41, 15, 16, 18, 19, 42, 20, 43, 21, 44, 45, 23, 46, 23, 47, 25, 26, 24, 49, 50, 30, 51, 31, 52, 28, 32, 33, 30, 31, 34, 54, 55, 35, 56, 36, 57, 58, 59, 36, 60, 61 }, order { single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 9, above 10, top 12, bottom 13, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 2, top 10, bottom 3, below 40, 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 }, conformers { { x { { -74356, 10, -4 }, { -485, 10, -3 }, { -17178, 10, -4 }, { 10022, 10, -4 }, { -10146, 10, -4 }, { 16502, 10, -4 }, { 47381, 10, -4 }, { 44632, 10, -4 }, { -25054, 10, -4 }, { -27489, 10, -4 }, { -14323, 10, -4 }, { -12324, 10, -4 }, { -37132, 10, -4 }, { -3599, 10, -4 }, { -37714, 10, -4 }, { -47647, 10, -4 }, { -6825, 10, -4 }, { 8188, 10, -4 }, { -48809, 10, -4 }, { -58742, 10, -4 }, { -10355, 10, -4 }, { 28737, 10, -4 }, { -59324, 10, -4 }, { 40196, 10, -4 }, { -6364, 10, -4 }, { -17638, 10, -4 }, { 57098, 10, -4 }, { 55174, 10, -4 }, { -16939, 10, -4 }, { -9658, 10, -4 }, { -20931, 10, -4 }, { 67101, 10, -4 }, { 63641, 10, -4 }, { -20465, 10, -4 }, { 75434, 10, -4 }, { 73752, 10, -4 }, { -23406, 10, -4 }, { -34815, 10, -4 }, { -31828, 10, -4 }, { -10082, 10, -4 }, { -10467, 10, -4 }, { -29818, 10, -4 }, { -47315, 10, -4 }, { -5574, 10, -4 }, { 2715, 10, -4 }, { -4913, 10, -3 }, { -66851, 10, -4 }, { 14077, 10, -4 }, { 30161, 10, -4 }, { 27837, 10, -4 }, { -703, 10, -4 }, { -20819, 10, -4 }, { 45824, 10, -4 }, { -648, 10, -3 }, { -26597, 10, -4 }, { 68387, 10, -4 }, { 62416, 10, -4 }, { -21653, 10, -4 }, { -29898, 10, -4 }, { 8337, 10, -3 }, { 80387, 10, -4 }, { -12784, 10, -4 } }, y { { 53964, 10, -4 }, { 1898, 10, -4 }, { -17036, 10, -4 }, { 33535, 10, -4 }, { -88866, 10, -4 }, { 11808, 10, -4 }, { 354, 10, -3 }, { 25077, 10, -4 }, { 19074, 10, -4 }, { 4318, 10, -4 }, { -3428, 10, -4 }, { 24015, 10, -4 }, { 27616, 10, -4 }, { 15596, 10, -4 }, { 34314, 10, -4 }, { 28771, 10, -4 }, { -2566, 10, -3 }, { 21359, 10, -4 }, { 42166, 10, -4 }, { 36623, 10, -4 }, { -39803, 10, -4 }, { 15077, 10, -4 }, { 4332, 10, -3 }, { 14937, 10, -4 }, { -45118, 10, -4 }, { -47634, 10, -4 }, { 6523, 10, -4 }, { 20022, 10, -4 }, { -66092, 10, -4 }, { -58261, 10, -4 }, { -60777, 10, -4 }, { -1191, 10, -4 }, { 26364, 10, -4 }, { -80146, 10, -4 }, { 5283, 10, -4 }, { 18814, 10, -4 }, { 19832, 10, -4 }, { -183, 10, -4 }, { 3472, 10, -4 }, { -2781, 10, -4 }, { 34723, 10, -4 }, { 33479, 10, -4 }, { 23587, 10, -4 }, { -24774, 10, -4 }, { -22888, 10, -4 }, { 47284, 10, -4 }, { 37415, 10, -4 }, { 1976, 10, -4 }, { 768, 10, -3 }, { 24979, 10, -4 }, { -39108, 10, -4 }, { -43599, 10, -4 }, { -5492, 10, -4 }, { -62292, 10, -4 }, { -66781, 10, -4 }, { -11693, 10, -4 }, { 36873, 10, -4 }, { -81301, 10, -4 }, { -83139, 10, -4 }, { -332, 10, -4 }, { 23568, 10, -4 }, { -97893, 10, -4 } }, z { { -4679, 10, -4 }, { -3274, 10, -4 }, { 2937, 10, -4 }, { -9604, 10, -4 }, { -1854, 10, -4 }, { -15023, 10, -4 }, { -10012, 10, -4 }, { -5252, 10, -4 }, { 9221, 10, -4 }, { 567, 10, -3 }, { 6071, 10, -4 }, { 2823, 10, -4 }, { 5813, 10, -4 }, { -2935, 10, -4 }, { -6409, 10, -4 }, { 14906, 10, -4 }, { 7406, 10, -4 }, { -9421, 10, -4 }, { -9537, 10, -4 }, { 11778, 10, -4 }, { 385, 10, -3 }, { -21991, 10, -4 }, { -445, 10, -4 }, { -12339, 10, -4 }, { -8415, 10, -4 }, { 12806, 10, -4 }, { -807, 10, -4 }, { 2004, 10, -4 }, { -2766, 10, -4 }, { -11722, 10, -4 }, { 9498, 10, -4 }, { 5119, 10, -4 }, { 11253, 10, -4 }, { -63, 10, -2 }, { 14301, 10, -4 }, { 17326, 10, -4 }, { 20066, 10, -4 }, { 12486, 10, -4 }, { -4397, 10, -4 }, { 16195, 10, -4 }, { 3163, 10, -4 }, { -1382, 10, -3 }, { 24452, 10, -4 }, { 18271, 10, -4 }, { 275, 10, -3 }, { -19121, 10, -4 }, { 18972, 10, -4 }, { -14165, 10, -4 }, { -29932, 10, -4 }, { -26577, 10, -4 }, { -15481, 10, -4 }, { 22382, 10, -4 }, { -1429, 10, -3 }, { -21302, 10, -4 }, { 16566, 10, -4 }, { 2754, 10, -4 }, { 13673, 10, -4 }, { -1713, 10, -3 }, { -16, 10, -2 }, { 1917, 10, -3 }, { 24505, 10, -4 }, { -4323, 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 "00F7261A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 782744, 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 { 71196, 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 { "10319688 77 17617947267200991643", "10622 236 17899691560347847398", "10842077 115 17773903993939931982", "11607047 74 17979069380728004685", "11720765 8 17113248400384763215", "13248334 5 17834677089392963505", "13835254 42 17906732862871283552", "14910700 183 18050566236410270518", "15439362 3 17975977566963989161", "15968369 26 17899442808515611311", "16994733 274 16486409863601240697", "19311894 1 17977950412819984395", "20554085 129 18270108003371077097", "20771845 65 17042052265549708297", "21133410 171 17615671269799848404", "21304303 282 18413101780091332591", "21365058 113 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"ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1531142, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3963, 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, 26, 53, 46, 4, 17, 51, 75, 65, 72, 67, 32, 19, 60, 45, 15, 54, 11, 2, 21, 47, 30, 42, 55, 58, 44, 69, 43, 18, 14, 61, 10, 16, 37, 25, 5, 31, 56, 71, 40, 13, 62, 35, 48, 39, 57, 64, 24, 49, 29, 50, 27, 66, 23, 22, 38, 28, 34, 74, 33, 6, 8, 59, 3, 41, 12, 73, 68, 63, 70, 52, 20, 9, 7, 36 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "51", "1 -0.11", "11 0.56", "12 -0.29", "13 -0.14", "14 0.09", "15 -0.15", "16 -0.15", "17 0.42", "18 0.62", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.14", "22 0.48", "23 0.11", "24 0.01", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.23", "29 -0.14", "3 -0.56", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 0.42", "35 -0.15", "36 -0.15", "4 -0.57", "41 0.15", "42 0.15", "43 0.15", "46 0.15", "47 0.15", "48 0.37", "5 -0.68", "51 0.15", "52 0.15", "53 0.27", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "6 -0.73", "60 0.15", "61 0.15", "62 0.4", "7 0.03", "8 -0.57", "9 0.28" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 98, 10, -1 } }, { 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 { "14", "1 1 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "1 6 donor", "1 7 donor", "3 7 8 24 cation", "5 7 8 24 27 28 rings", "6 13 15 16 19 20 23 rings", "6 2 9 10 11 12 14 rings", "6 21 25 26 29 30 31 rings", "6 27 28 32 33 35 36 rings" } } }, count { heavy-atom 36, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }