PC-Compounds ::= { { id { id cid 6860069 }, 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 { f, o, n, n, 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, 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, 3, 4, 4, 5, 5, 6, 6, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 28, 29 }, aid2 { 27, 18, 21, 8, 9, 11, 5, 17, 28, 29, 7, 28, 29, 10, 13, 12, 14, 12, 17, 15, 16, 30, 31, 32, 33, 34, 35, 36, 19, 37, 20, 38, 39, 19, 20, 40, 41, 22, 42, 43, 23, 24, 25, 44, 26, 45, 27, 46, 27, 47, 48, 49 }, order { single, single, single, single, single, single, single, double, single, single, single, double, double, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single } }, stereo { planar { left 4, ltop -1, lbottom 5, right 17, rtop 10, rbottom 39, parity same, 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, 46, 47, 48, 49 }, conformers { { x { { 100587, 10, -4 }, { 38987, 10, -4 }, { -15807, 10, -4 }, { -61401, 10, -4 }, { -7324, 10, -3 }, { -94316, 10, -4 }, { -87333, 10, -4 }, { -25233, 10, -4 }, { -22339, 10, -4 }, { -37718, 10, -4 }, { -2114, 10, -4 }, { -35886, 10, -4 }, { -21417, 10, -4 }, { -15086, 10, -4 }, { 4125, 10, -4 }, { 5456, 10, -4 }, { -50114, 10, -4 }, { 2542, 10, -3 }, { 17936, 10, -4 }, { 19268, 10, -4 }, { 46029, 10, -4 }, { 60505, 10, -4 }, { 69152, 10, -4 }, { 65396, 10, -4 }, { 82693, 10, -4 }, { 78937, 10, -4 }, { 87585, 10, -4 }, { -85524, 10, -4 }, { -74547, 10, -4 }, { -43565, 10, -4 }, { -13743, 10, -4 }, { -17495, 10, -4 }, { -29823, 10, -4 }, { -8309, 10, -4 }, { -9277, 10, -4 }, { -2208, 10, -3 }, { -1644, 10, -4 }, { 72, 10, -3 }, { -49433, 10, -4 }, { 22758, 10, -4 }, { 24492, 10, -4 }, { 4231, 10, -3 }, { 44985, 10, -4 }, { 65464, 10, -4 }, { 5876, 10, -3 }, { 89429, 10, -4 }, { 82748, 10, -4 }, { -87649, 10, -4 }, { -66675, 10, -4 } }, y { { 8749, 10, -4 }, { -1049, 10, -4 }, { -7886, 10, -4 }, { -2606, 10, -4 }, { 4386, 10, -4 }, { 8893, 10, -4 }, { 20646, 10, -4 }, { 218, 10, -3 }, { -19955, 10, -4 }, { -3518, 10, -4 }, { -6175, 10, -4 }, { -17522, 10, -4 }, { 16416, 10, -4 }, { -32827, 10, -4 }, { -6372, 10, -4 }, { -4255, 10, -4 }, { 3709, 10, -4 }, { -2739, 10, -4 }, { -4649, 10, -4 }, { -2532, 10, -4 }, { 855, 10, -4 }, { 2949, 10, -4 }, { -7978, 10, -4 }, { 15837, 10, -4 }, { -6019, 10, -4 }, { 17798, 10, -4 }, { 6869, 10, -4 }, { -838, 10, -4 }, { 17635, 10, -4 }, { -25065, 10, -4 }, { 19223, 10, -4 }, { 18318, 10, -4 }, { 23218, 10, -4 }, { -33041, 10, -4 }, { -3461, 10, -3 }, { -4118, 10, -3 }, { -7858, 10, -4 }, { -409, 10, -3 }, { 14589, 10, -4 }, { -481, 10, -3 }, { -1131, 10, -4 }, { 9707, 10, -4 }, { -7934, 10, -4 }, { -18073, 10, -4 }, { 24436, 10, -4 }, { -14524, 10, -4 }, { 27829, 10, -4 }, { -11327, 10, -4 }, { 24893, 10, -4 } }, z { { -3266, 10, -4 }, { -453, 10, -3 }, { -895, 10, -4 }, { 1434, 10, -4 }, { 1167, 10, -4 }, { 1734, 10, -4 }, { -194, 10, -4 }, { -1258, 10, -4 }, { 531, 10, -4 }, { -7, 10, -3 }, { -1804, 10, -4 }, { 106, 10, -3 }, { -2711, 10, -4 }, { 1276, 10, -4 }, { -14276, 10, -4 }, { 9754, 10, -4 }, { -16, 10, -4 }, { -363, 10, -3 }, { -15192, 10, -4 }, { 8839, 10, -4 }, { 768, 10, -3 }, { 4775, 10, -4 }, { 419, 10, -3 }, { 2641, 10, -4 }, { 1472, 10, -4 }, { -78, 10, -4 }, { -663, 10, -4 }, { 2527, 10, -4 }, { -499, 10, -4 }, { 2148, 10, -4 }, { 4579, 10, -4 }, { -12757, 10, -4 }, { -1135, 10, -4 }, { 9871, 10, -4 }, { -7829, 10, -4 }, { 2399, 10, -4 }, { -23373, 10, -4 }, { 19543, 10, -4 }, { -1352, 10, -4 }, { -24924, 10, -4 }, { 18234, 10, -4 }, { 13014, 10, -4 }, { 14182, 10, -4 }, { 581, 10, -3 }, { 3042, 10, -4 }, { 1011, 10, -4 }, { -1745, 10, -4 }, { 4021, 10, -4 }, { -1893, 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 "0068AD2500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 938673, 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 { 48175, 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 { "10 15 18187364328667386858", "10076449 9 14908180841952263385", "10165383 225 18412261727527461275", "106641 1 15791731910222108160", "10904742 90 18333167263066476491", "11181472 205 18271529693664483368", "11409948 35 18129948859213134182", "12013929 2 18342178848210436878", "12089408 11 18261108595566045594", "12522641 33 18060417989428176447", "12664476 115 18341888607184850304", "14118638 360 15913057469001543043", "14251764 46 18410856559645064322", "14394314 77 18187080667710746907", "14933364 13 18409729591372793136", "15247644 1 11963391838502584657", "15461852 350 17775000236828615487", "155225 1 18341331120471884497", "15690457 1 10087641498828223568", "15840311 113 18260832618432629212", "15849732 13 17676205770987488751", "1754911 235 14405183959079941361", "19315958 150 18411705361279493494", "2026 5 7925371627233235840", "20505436 4 18334005095238159667", "20554085 129 17917418813696029210", "20771845 65 10881696697870982447", "21033648 29 17845073217079342536", "21150785 3 13110964223492451465", "21267235 1 9295286145269149615", "22224240 67 16877661266459658027", "232437 2 18411981368894217779", "23559900 14 18339635772014306984", "23569943 247 13469037752311989124", "23576562 1 16557891485006781928", "246663 6 12035448337338603501", "24771293 8 18272657810212982481", "249057 3 18408322215597910860", "3178227 256 14562532881749712376", "335352 9 18413385454122810309", "33684 2 10952051151868596761", "395649 100 18341887550818256703", "4073 2 17969223499231418434", "54039377 194 10087633806995373353", "5758199 1 17458343039638814290", "58902169 19 14764051403001521609", "636775 72 18340488868901167177", "67123 10 18410573994353309019", "9962374 69 13407085842089408355" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55876, 10, -2 }, { 3157, 10, -2 }, { 198, 10, -2 }, { 88, 10, -2 }, { 602, 10, -2 }, { 72, 10, -2 }, { 16, 10, -2 }, { -1818, 10, -2 }, { -248, 10, -2 }, { -187, 10, -2 }, { -4, 10, -2 }, { 49, 10, -2 }, { 11, 10, -2 }, { 2, 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 { 1225185, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3083, 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, 17, 22, 14, 19, 11, 26, 24, 18, 5, 15, 23, 28, 10, 13, 4, 21, 29, 3, 9, 2, 8, 20, 12, 6, 16, 25, 27, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.19", "10 -0.09", "11 -0.02", "12 -0.15", "13 0.18", "14 0.18", "15 -0.15", "16 -0.15", "17 0.48", "18 0.08", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.42", "22 -0.14", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.19", "28 0.04", "29 0.04", "3 0.33", "30 0.15", "37 0.15", "38 0.15", "39 0.06", "4 -0.65", "40 0.15", "41 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 0.51", "6 -0.34", "7 -0.34", "8 -0.33", "9 -0.33" } }, { 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 { 6, 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 cation", "1 4 acceptor", "3 5 6 28 cation", "3 5 7 29 cation", "5 3 8 9 10 12 rings", "5 5 6 7 28 29 rings", "6 11 15 16 18 19 20 rings", "6 22 23 24 25 26 27 rings" } } }, count { heavy-atom 29, 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 } } }