PC-Compound ::= { id { id cid 3649847 }, 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 }, element { cl, o, o, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26 }, aid2 { 16, 6, 14, 6, 15, 14, 15, 7, 27, 8, 9, 10, 28, 11, 29, 16, 30, 16, 31, 14, 17, 19, 15, 18, 20, 21, 32, 22, 33, 23, 34, 24, 35, 25, 36, 26, 37, 25, 38, 26, 39, 40, 41 }, order { single, single, single, single, single, double, double, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, 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 }, conformers { { x { { -18196, 10, -4 }, { -7744, 10, -4 }, { 14485, 10, -4 }, { -25984, 10, -4 }, { 16176, 10, -4 }, { 107, 10, -3 }, { -3766, 10, -4 }, { -1378, 10, -4 }, { -10508, 10, -4 }, { -5857, 10, -4 }, { -14985, 10, -4 }, { -28301, 10, -4 }, { 34372, 10, -4 }, { -20949, 10, -4 }, { 20752, 10, -4 }, { -12661, 10, -4 }, { -41794, 10, -4 }, { 44331, 10, -4 }, { -21857, 10, -4 }, { 36662, 10, -4 }, { -48847, 10, -4 }, { 57132, 10, -4 }, { -28908, 10, -4 }, { 49461, 10, -4 }, { -42402, 10, -4 }, { 59697, 10, -4 }, { 129, 10, -3 }, { 3924, 10, -4 }, { -12219, 10, -4 }, { -3972, 10, -4 }, { -20222, 10, -4 }, { -46956, 10, -4 }, { 42465, 10, -4 }, { -11387, 10, -4 }, { 28843, 10, -4 }, { -59352, 10, -4 }, { 65104, 10, -4 }, { -23901, 10, -4 }, { 51455, 10, -4 }, { -47894, 10, -4 }, { 69661, 10, -4 } }, y { { 58369, 10, -4 }, { -5582, 10, -4 }, { 3002, 10, -4 }, { 3433, 10, -4 }, { -17747, 10, -4 }, { 4728, 10, -4 }, { 18233, 10, -4 }, { 29419, 10, -4 }, { 19166, 10, -4 }, { 41885, 10, -4 }, { 31631, 10, -4 }, { -16284, 10, -4 }, { -8847, 10, -4 }, { -523, 10, -3 }, { -8615, 10, -4 }, { 4299, 10, -3 }, { -14772, 10, -4 }, { -15866, 10, -4 }, { -284, 10, -2 }, { -2035, 10, -4 }, { -25377, 10, -4 }, { -1608, 10, -3 }, { -39004, 10, -4 }, { -2251, 10, -4 }, { -37492, 10, -4 }, { -9274, 10, -4 }, { 4227, 10, -4 }, { 28648, 10, -4 }, { 10549, 10, -4 }, { 5065, 10, -3 }, { 32353, 10, -4 }, { -5388, 10, -4 }, { -21176, 10, -4 }, { -29913, 10, -4 }, { 339, 10, -3 }, { -24199, 10, -4 }, { -21543, 10, -4 }, { -48449, 10, -4 }, { 3021, 10, -4 }, { -4575, 10, -3 }, { -9446, 10, -4 } }, z { { -9827, 10, -4 }, { 4044, 10, -4 }, { 3914, 10, -4 }, { 14848, 10, -4 }, { 13747, 10, -4 }, { 899, 10, -3 }, { 4248, 10, -4 }, { 12062, 10, -4 }, { -7818, 10, -4 }, { 7688, 10, -4 }, { -12191, 10, -4 }, { 1648, 10, -4 }, { 1165, 10, -4 }, { 7585, 10, -4 }, { 7057, 10, -4 }, { -4438, 10, -4 }, { -1544, 10, -4 }, { 7647, 10, -4 }, { -852, 10, -4 }, { -10617, 10, -4 }, { -7236, 10, -4 }, { 2109, 10, -4 }, { -6545, 10, -4 }, { -16156, 10, -4 }, { -9736, 10, -4 }, { -9792, 10, -4 }, { 19957, 10, -4 }, { 2151, 10, -3 }, { -14202, 10, -4 }, { 13833, 10, -4 }, { -2169, 10, -3 }, { 309, 10, -4 }, { 16934, 10, -4 }, { 1641, 10, -4 }, { -15847, 10, -4 }, { -9728, 10, -4 }, { 7066, 10, -4 }, { -8467, 10, -4 }, { -2544, 10, -3 }, { -14164, 10, -4 }, { -14108, 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 "0037B13700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 763861, 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 { 25373, 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 { "10169797 241 17031065364896241771", "10622 236 17897145954495985474", "11045515 52 18409167752882289929", "11056379 131 18340495448210094814", "11069576 57 17121678317464840303", "11315621 246 18271542935296960470", "11386260 185 18050263042384708071", "12553582 1 18408885169815093043", "12788726 201 18261665970235309243", "13009979 54 17915476076082330291", "133893 2 17764331812969430611", "13540713 5 17627246885721789803", "13590594 115 18336553798125264081", "14068700 675 18334012826521105452", "14251757 5 18336820893145227237", "14347332 77 18338518543647292078", "14508225 48 18340481265985139455", "14556957 393 18115609126619316956", "14910302 57 17987254239379376686", "14955137 171 18191889987806472459", "15439362 3 17760927738097616573", "15664445 248 17977099390408557432", "15705408 1 17905601456135860597", "15878777 1 12920697683291557601", "16087824 20 18337670794939850725", "17492 89 17908981359692555743", "17539 30 18410569544282225021", "1813 80 18271248347094063183", "20286276 3 17833550472728671115", "20600515 1 17916604110297482265", "21033648 29 10809336763509360174", "21033650 10 18118710759122929142", "2132832 1 18113614599921183860", "21344244 246 17691692598802828692", "22849341 161 18267319784170020923", "22907989 373 18264481797896522285", "23366157 5 17833267906375891543", "23559900 14 18055062427340173395", "23598288 3 18116716201331098714", "23929065 36 18265874927117269152", "24941158 1 17617068736030443749", "255183 313 18126021381449261017", "255183 451 18126002917474733959", "283562 15 18334012770460060426", "3057174 1 17474104302520842437", "3388396 114 17971782079616078460", "4017518 198 17188955831946145010", "4280585 95 18339634667780924426", "4353968 344 18337965558602963324", "4409770 3 18265044735424061805", "497634 4 17846513517118870296", "5080951 261 17702081609375340014", "5081480 168 18120073225617225239", "6058803 2 18042125346078844418", "6700243 42 17985578622587074308", "7164475 11 18336548231710634422", "9709674 26 17833824250881368475", "9981440 41 17689711965659605473" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51346, 10, -2 }, { 104, 10, -1 }, { 694, 10, -2 }, { 132, 10, -2 }, { 1426, 10, -2 }, { 992, 10, -2 }, { -6, 10, -2 }, { -1303, 10, -2 }, { -352, 10, -2 }, { -102, 10, -1 }, { -202, 10, -2 }, { 42, 10, -2 }, { 33, 10, -2 }, { -67, 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 { 1110682, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2801, 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, 7, 14, 43, 73, 85, 19, 67, 88, 68, 26, 87, 59, 44, 50, 82, 23, 37, 69, 38, 56, 32, 60, 35, 55, 86, 21, 48, 83, 77, 45, 33, 54, 30, 25, 53, 84, 71, 47, 57, 89, 62, 22, 70, 79, 16, 29, 72, 76, 24, 52, 46, 6, 13, 51, 49, 17, 63, 65, 8, 58, 27, 66, 64, 61, 28, 2, 10, 81, 31, 78, 75, 41, 36, 20, 4, 11, 12, 80, 74, 40, 42, 9, 39, 15, 34, 3, 5, 18 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "40", "1 -0.18", "10 -0.15", "11 -0.15", "12 0.09", "13 0.09", "14 0.63", "15 0.63", "16 0.18", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.43", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "28 0.15", "29 0.15", "3 -0.43", "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 -0.57", "40 0.15", "41 0.15", "5 -0.57", "6 0.7", "7 -0.14", "8 -0.15", "9 -0.15" } }, { 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 "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "5", "1 4 acceptor", "1 5 acceptor", "6 12 17 19 21 23 25 rings", "6 13 18 20 22 24 26 rings", "6 7 8 9 10 11 16 rings" } } }, count { heavy-atom 26, 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 1 } }