PC-Compound ::= { id { id cid 5902299 }, 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 }, element { o, o, o, n, 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 }, charge { { aid 2, value -1 }, { aid 4, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24, 24, 25 }, aid2 { 9, 4, 4, 15, 6, 7, 9, 12, 13, 8, 26, 11, 14, 10, 16, 17, 15, 27, 19, 28, 20, 29, 18, 30, 21, 23, 31, 24, 32, 21, 33, 22, 34, 22, 35, 36, 37, 25, 38, 25, 39, 40 }, order { double, single, double, single, single, double, single, double, single, single, single, double, single, single, double, single, single, single, single, single, double, single, double, single, double, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single } }, stereo { planar { left 5, ltop 6, lbottom 9, right 7, rtop 26, rbottom 8, 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 }, conformers { { x { { -7572, 10, -4 }, { 53703, 10, -4 }, { 37392, 10, -4 }, { 41549, 10, -4 }, { -13743, 10, -4 }, { -27854, 10, -4 }, { -4667, 10, -4 }, { 9635, 10, -4 }, { -7954, 10, -4 }, { -2871, 10, -4 }, { 18646, 10, -4 }, { -31932, 10, -4 }, { -37307, 10, -4 }, { 13877, 10, -4 }, { 32211, 10, -4 }, { -8638, 10, -4 }, { 7538, 10, -4 }, { 27441, 10, -4 }, { -45464, 10, -4 }, { -50839, 10, -4 }, { 36608, 10, -4 }, { -54917, 10, -4 }, { -3836, 10, -4 }, { 1234, 10, -3 }, { 6652, 10, -4 }, { -7617, 10, -4 }, { 14988, 10, -4 }, { -24848, 10, -4 }, { -34462, 10, -4 }, { 6836, 10, -4 }, { -16878, 10, -4 }, { 12121, 10, -4 }, { 30861, 10, -4 }, { -48639, 10, -4 }, { -58206, 10, -4 }, { 47096, 10, -4 }, { -65452, 10, -4 }, { -8278, 10, -4 }, { 2052, 10, -3 }, { 10391, 10, -4 } }, y { { -297, 10, -4 }, { 2783, 10, -4 }, { -4194, 10, -4 }, { 2393, 10, -4 }, { 7231, 10, -4 }, { 7158, 10, -4 }, { 1618, 10, -3 }, { 16472, 10, -4 }, { -2497, 10, -4 }, { -15415, 10, -4 }, { 9355, 10, -4 }, { 11735, 10, -4 }, { 2516, 10, -4 }, { 23865, 10, -4 }, { 9638, 10, -4 }, { -20993, 10, -4 }, { -21633, 10, -4 }, { 24148, 10, -4 }, { 11671, 10, -4 }, { 2452, 10, -4 }, { 17035, 10, -4 }, { 7029, 10, -4 }, { -33191, 10, -4 }, { -3383, 10, -3 }, { -3961, 10, -3 }, { 24003, 10, -4 }, { 3669, 10, -4 }, { 15233, 10, -4 }, { -105, 10, -3 }, { 29451, 10, -4 }, { -16432, 10, -4 }, { -17228, 10, -4 }, { 29907, 10, -4 }, { 15189, 10, -4 }, { -1148, 10, -4 }, { 17485, 10, -4 }, { 697, 10, -3 }, { -37708, 10, -4 }, { -3882, 10, -3 }, { -49107, 10, -4 } }, z { { -24105, 10, -4 }, { 8731, 10, -4 }, { 21659, 10, -4 }, { 11823, 10, -4 }, { -1976, 10, -4 }, { 1554, 10, -4 }, { 2815, 10, -4 }, { -592, 10, -4 }, { -12042, 10, -4 }, { -6995, 10, -4 }, { 7187, 10, -4 }, { 14084, 10, -4 }, { -759, 10, -3 }, { -11532, 10, -4 }, { 395, 10, -3 }, { 4277, 10, -4 }, { -13655, 10, -4 }, { -1477, 10, -3 }, { 1747, 10, -3 }, { -4206, 10, -4 }, { -7028, 10, -4 }, { 8324, 10, -4 }, { 9045, 10, -4 }, { -8889, 10, -4 }, { 2462, 10, -4 }, { 9765, 10, -4 }, { 15709, 10, -4 }, { 21547, 10, -4 }, { -17452, 10, -4 }, { -17643, 10, -4 }, { 9634, 10, -4 }, { -22464, 10, -4 }, { -23321, 10, -4 }, { 27242, 10, -4 }, { -11329, 10, -4 }, { -985, 10, -3 }, { 10961, 10, -4 }, { 17867, 10, -4 }, { -14002, 10, -4 }, { 6173, 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 "005A0FDB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 931983, 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 { 35604, 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 { "10090160 65 18410854356907174773", "11036077 3 18413107247468661698", "12156800 1 16086207594393595442", "12422481 6 17909242721152186458", "12592029 89 18410296895689881753", "12633257 1 18186519916606410707", "12788726 201 17695063696921505855", "12839892 36 18411419544517659787", "13140716 1 18339922743879581073", "133893 2 18053687801159654985", "13583140 156 17242182455411894937", "13692114 37 18129091402930264903", "16752209 62 18053664960270633519", "17138139 8 17769630299859964335", "20567600 347 18059583489924254879", "20691752 17 18265354844699880301", "20739085 24 18263929843365320592", "20905425 154 17914061893095402701", "21421861 104 18122641465536001817", "21524375 3 18273216421710793141", "22956985 138 18118966884395985643", "23419403 2 17680699325034507431", "23557571 272 11170452670196557660", "23569917 315 18341614845162788711", "23598288 3 17835811063896442756", "3411729 13 18058457504271215889", "352729 6 18267600176329513225", "404807 14 14686147478094392574", "4340502 62 18339374019833380979", "465052 167 17894636963064772833", "474 4 18411987948973804983", "58807428 26 18412263934534106875", "59755656 215 18341050701434552181", "6287921 2 17843396285078727803", "8272917 22 18337679620411504077", "9953998 17 18196909254841369912", "9981440 41 16050657209175724833" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4919, 10, -1 }, { 881, 10, -2 }, { 378, 10, -2 }, { 169, 10, -2 }, { 47, 10, -1 }, { 472, 10, -2 }, { -1, 10, -2 }, { -545, 10, -2 }, { 371, 10, -2 }, { -232, 10, -2 }, { -42, 10, -2 }, { -4, 10, -1 }, { -12, 10, -2 }, { -93, 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 { 1082096, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2644, 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 "2010.05.05" }, value ivec { 1, 7, 2, 6, 4, 3, 5, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "40", "1 -0.57", "10 0.09", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.13", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.52", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.52", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 0.91", "40 0.15", "5 -0.01", "6 0.03", "7 -0.18", "8 0.03", "9 0.47" } }, { 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 { 5, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "7", "1 1 acceptor", "1 2 acceptor", "1 2 anion", "1 3 acceptor", "6 10 16 17 23 24 25 rings", "6 6 12 13 19 20 22 rings", "6 8 11 14 15 18 21 rings" } } }, count { heavy-atom 25, 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 1 } }