PC-Compound ::= { id { id cid 239152 }, 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 }, element { 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, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 4, 54, 5, 7, 8, 6, 9, 10, 13, 14, 16, 15, 17, 22, 26, 27, 23, 28, 29, 24, 30, 31, 25, 32, 33, 13, 18, 20, 13, 19, 21, 18, 34, 19, 35, 20, 36, 21, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, order { single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, 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, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, conformers { { x { { -11124, 10, -4 }, { 47911, 10, -4 }, { -49667, 10, -4 }, { 1325, 10, -4 }, { 36116, 10, -4 }, { -37126, 10, -4 }, { 59818, 10, -4 }, { 48324, 10, -4 }, { -55868, 10, -4 }, { -56584, 10, -4 }, { 12783, 10, -4 }, { -12761, 10, -4 }, { 618, 10, -4 }, { 35817, 10, -4 }, { -30545, 10, -4 }, { 24748, 10, -4 }, { -313, 10, -2 }, { 2415, 10, -3 }, { -18141, 10, -4 }, { 13082, 10, -4 }, { -18896, 10, -4 }, { 67171, 10, -4 }, { 52545, 10, -4 }, { -51426, 10, -4 }, { -5097, 10, -3 }, { 66628, 10, -4 }, { 5767, 10, -3 }, { 39038, 10, -4 }, { 55764, 10, -4 }, { -6678, 10, -3 }, { -54334, 10, -4 }, { -56434, 10, -4 }, { -67254, 10, -4 }, { 44283, 10, -4 }, { -34402, 10, -4 }, { 2436, 10, -3 }, { -3588, 10, -3 }, { 24128, 10, -4 }, { -13036, 10, -4 }, { 4525, 10, -4 }, { -14376, 10, -4 }, { 70935, 10, -4 }, { 60954, 10, -4 }, { 75837, 10, -4 }, { 46128, 10, -4 }, { 62862, 10, -4 }, { 52012, 10, -4 }, { -40532, 10, -4 }, { -54939, 10, -4 }, { -55594, 10, -4 }, { -52719, 10, -4 }, { -40215, 10, -4 }, { -55921, 10, -4 }, { -8546, 10, -4 } }, y { { -37761, 10, -4 }, { 11613, 10, -4 }, { 7094, 10, -4 }, { -31597, 10, -4 }, { 4081, 10, -4 }, { 689, 10, -4 }, { 5438, 10, -4 }, { 25592, 10, -4 }, { 12532, 10, -4 }, { 8201, 10, -4 }, { -10817, 10, -4 }, { -11756, 10, -4 }, { -18582, 10, -4 }, { -9367, 10, -4 }, { -326, 10, -4 }, { 10077, 10, -4 }, { -4633, 10, -4 }, { -16815, 10, -4 }, { -6662, 10, -4 }, { 2628, 10, -4 }, { -10969, 10, -4 }, { -2257, 10, -4 }, { 2693, 10, -3 }, { 26878, 10, -4 }, { 19787, 10, -4 }, { 13141, 10, -4 }, { -828, 10, -4 }, { 31, 10, -1 }, { 30854, 10, -4 }, { 12582, 10, -4 }, { 6406, 10, -4 }, { -1154, 10, -4 }, { 10157, 10, -4 }, { -14618, 10, -4 }, { 3747, 10, -4 }, { 204, 10, -2 }, { -4196, 10, -4 }, { -27255, 10, -4 }, { -7436, 10, -4 }, { 7659, 10, -4 }, { -1511, 10, -3 }, { 4367, 10, -4 }, { -9848, 10, -4 }, { -7354, 10, -4 }, { 21141, 10, -4 }, { 23655, 10, -4 }, { 37428, 10, -4 }, { 27778, 10, -4 }, { 33415, 10, -4 }, { 30724, 10, -4 }, { 29357, 10, -4 }, { 18954, 10, -4 }, { 20278, 10, -4 }, { -47008, 10, -4 } }, z { { 618, 10, -3 }, { -4584, 10, -4 }, { -654, 10, -4 }, { 466, 10, -3 }, { -2841, 10, -4 }, { 109, 10, -4 }, { -10079, 10, -4 }, { -776, 10, -4 }, { 11266, 10, -4 }, { -13342, 10, -4 }, { 608, 10, -4 }, { 1588, 10, -4 }, { 24, 10, -2 }, { -6539, 10, -4 }, { 12367, 10, -4 }, { 258, 10, -3 }, { -11395, 10, -4 }, { -4814, 10, -4 }, { 13119, 10, -4 }, { 4305, 10, -4 }, { -10641, 10, -4 }, { 726, 10, -4 }, { 13729, 10, -4 }, { 13383, 10, -4 }, { -21358, 10, -4 }, { -13921, 10, -4 }, { -18807, 10, -4 }, { -2858, 10, -4 }, { -6902, 10, -4 }, { 10047, 10, -4 }, { 20207, 10, -4 }, { -19045, 10, -4 }, { -1167, 10, -3 }, { -10817, 10, -4 }, { 21642, 10, -4 }, { 5865, 10, -4 }, { -21212, 10, -4 }, { -7837, 10, -4 }, { 22669, 10, -4 }, { 8684, 10, -4 }, { -19598, 10, -4 }, { 8565, 10, -4 }, { 5557, 10, -4 }, { -3619, 10, -4 }, { 20443, 10, -4 }, { 15255, 10, -4 }, { 16801, 10, -4 }, { 13939, 10, -4 }, { 5353, 10, -4 }, { 2275, 10, -3 }, { -16367, 10, -4 }, { -23148, 10, -4 }, { -31114, 10, -4 }, { 7709, 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 "0003A63000000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 102788, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30446, 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 16950291714693252661", "10319926 262 16009029428322285467", "11089746 13 18202845457193376852", "11796584 16 13326850003159647789", "12236239 1 17846216609665697431", "12422481 6 17313100856434531556", "12633257 1 16009041617365611715", "12769317 202 18340478993604834257", "12788726 201 16844457012113427345", "13103583 49 12757154554565801917", "13402501 40 18260260845819965868", "13583140 156 15791999130154949311", "13673619 4 13182730481915386231", "13690498 29 16915645094454170215", "14341114 176 11963381938887003952", "14790565 3 18340775844775734225", "14848178 96 18411978070100975625", "14950920 106 14418142837221111669", "15081414 286 18335428928177382580", "15183329 4 18131633369910931060", "15238133 3 16153433822284395142", "15510800 12 11167640115474770605", "17870717 6 14117797999489946749", "18222031 100 9727345792896101095", "18608769 82 18199189667110040819", "193927 3 10159702412390282190", "20281389 69 18114179748207075932", "20715895 44 18342177787147935920", "21033648 29 18186795907284592996", "21279426 13 18342182193784050174", "21401589 2 18187649132702720745", "21859007 373 18042108900469856548", "23198884 109 17775283868063589669", "23402655 69 18202565068294707590", "23559900 14 14117503338373034227", "25122255 55 11167935896617902285", "2748736 6 18412256259560054384", "2838139 119 18202283584781121641", "312425 54 12973602218612913581", "314194 84 9222934989810046391", "335352 9 18411422813462434966", "474 4 18411700971928022155", "5104073 3 18115301306555980770", "53917941 68 18339913934959802575", "57724786 102 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"2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 8, 4, 14, 1, 12, 18, 15, 17, 16, 13, 6, 11, 2, 9, 7, 10, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "30", "1 -0.34", "10 0.37", "11 0.09", "12 0.09", "13 0.28", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.84", "20 -0.15", "21 -0.15", "3 -0.84", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.51", "40 0.15", "41 0.15", "5 0.1", "54 0.4", "6 0.1", "7 0.37", "8 0.37", "9 0.37" } }, { 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 { 8, 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 { "6", "1 1 anion", "1 2 cation", "1 3 cation", "1 4 acceptor", "6 5 11 14 16 18 20 rings", "6 6 12 15 17 19 21 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 2 } }