PC-Compounds ::= { { id { id cid 8177964 }, 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 }, element { s, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 13, 13, 15, 15, 16, 17, 18, 20, 20, 20, 22, 22, 23, 23, 24, 25, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 18, 19, 14, 24, 27, 25, 28, 21, 11, 14, 32, 17, 19, 19, 21, 36, 10, 11, 12, 14, 29, 30, 15, 13, 31, 16, 17, 16, 33, 34, 18, 35, 21, 22, 23, 25, 37, 24, 38, 26, 26, 39, 40, 41, 42, 43, 44, 45 }, order { single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, double, single, single, single, double, single, 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, 42, 43, 44, 45 }, conformers { { x { { 775, 10, -4 }, { 77672, 10, -4 }, { -63782, 10, -4 }, { -60743, 10, -4 }, { -13572, 10, -4 }, { 70809, 10, -4 }, { 8922, 10, -4 }, { -14899, 10, -4 }, { 48798, 10, -4 }, { 54448, 10, -4 }, { 58841, 10, -4 }, { 35918, 10, -4 }, { 33343, 10, -4 }, { 6916, 10, -3 }, { 56572, 10, -4 }, { 43581, 10, -4 }, { 20069, 10, -4 }, { 1768, 10, -3 }, { -182, 10, -3 }, { -34939, 10, -4 }, { -20123, 10, -4 }, { -40803, 10, -4 }, { -42341, 10, -4 }, { -56245, 10, -4 }, { -54707, 10, -4 }, { -62427, 10, -4 }, { -77935, 10, -4 }, { -52251, 10, -4 }, { 53789, 10, -4 }, { 49796, 10, -4 }, { 28175, 10, -4 }, { 79516, 10, -4 }, { 64471, 10, -4 }, { 41691, 10, -4 }, { 24594, 10, -4 }, { -21402, 10, -4 }, { -34386, 10, -4 }, { -37868, 10, -4 }, { -7318, 10, -3 }, { -82342, 10, -4 }, { -80952, 10, -4 }, { -81856, 10, -4 }, { -46652, 10, -4 }, { -58722, 10, -4 }, { -45715, 10, -4 } }, y { { -32157, 10, -4 }, { 26624, 10, -4 }, { -16924, 10, -4 }, { 27195, 10, -4 }, { 12204, 10, -4 }, { 6912, 10, -4 }, { -7678, 10, -4 }, { -1126, 10, -3 }, { 6604, 10, -4 }, { 18892, 10, -4 }, { -52, 10, -4 }, { 162, 10, -3 }, { -10247, 10, -4 }, { 18392, 10, -4 }, { -11769, 10, -4 }, { -1688, 10, -3 }, { -1575, 10, -3 }, { -29285, 10, -4 }, { -15253, 10, -4 }, { 3011, 10, -4 }, { 1855, 10, -4 }, { 14692, 10, -4 }, { -7637, 10, -4 }, { -6555, 10, -4 }, { 15776, 10, -4 }, { 5151, 10, -4 }, { -15139, 10, -4 }, { 37657, 10, -4 }, { 18405, 10, -4 }, { 27956, 10, -4 }, { 6866, 10, -4 }, { 3952, 10, -4 }, { -16827, 10, -4 }, { -26008, 10, -4 }, { -37563, 10, -4 }, { -19013, 10, -4 }, { 2263, 10, -3 }, { -16745, 10, -4 }, { 6602, 10, -4 }, { -2435, 10, -3 }, { -7023, 10, -4 }, { -13822, 10, -4 }, { 34612, 10, -4 }, { 45968, 10, -4 }, { 41411, 10, -4 } }, z { { 3197, 10, -4 }, { -9173, 10, -4 }, { -10139, 10, -4 }, { 7835, 10, -4 }, { -807, 10, -4 }, { 1648, 10, -4 }, { 1564, 10, -4 }, { 1011, 10, -4 }, { -4074, 10, -4 }, { -10458, 10, -4 }, { 2908, 10, -4 }, { -4332, 10, -4 }, { 2608, 10, -4 }, { -6181, 10, -4 }, { 9836, 10, -4 }, { 9631, 10, -4 }, { 2577, 10, -4 }, { 3552, 10, -4 }, { 1788, 10, -4 }, { -55, 10, -3 }, { -215, 10, -4 }, { 3848, 10, -4 }, { -5244, 10, -4 }, { -5553, 10, -4 }, { 3538, 10, -4 }, { -1161, 10, -4 }, { -10178, 10, -4 }, { 12525, 10, -4 }, { -21357, 10, -4 }, { -6504, 10, -4 }, { -9843, 10, -4 }, { 5897, 10, -4 }, { 15268, 10, -4 }, { 15232, 10, -4 }, { 4301, 10, -4 }, { 1849, 10, -4 }, { 749, 10, -3 }, { -9088, 10, -4 }, { -1149, 10, -4 }, { -14131, 10, -4 }, { -16886, 10, -4 }, { -36, 10, -4 }, { 21433, 10, -4 }, { 15518, 10, -4 }, { 4578, 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 "007CC92C00000007" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 953152, 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 { 50839, 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 16805318929597204054", "10595046 47 18411979131517047363", "11101153 10 18408603686791733973", "11135609 187 18113611263032469839", "11315181 36 18335136506420563391", "12236239 1 18340764862385953099", "12821665 9 18410855473830741199", "13167372 99 18338516340001248776", "13248334 5 18120655726004288698", "13533116 47 16733538304910059394", "13631057 29 18343576370507980959", "13782708 43 12463283666045672896", "13785724 45 17759515570231937546", "14190465 44 18265602351444794570", "14202776 33 18130779067320760541", "14257110 125 18408040732390013654", "14394314 77 18410017615284346877", "1454969 45 18409724084697576103", "14767858 380 18341323479039178479", "14790565 3 18411420609141794529", "14849402 71 18336831982466559185", "14856354 85 18131067191076144111", "15064981 194 17753625825733106694", "15183329 4 18333447655537289760", "15475509 35 15286190676677330106", "1577012 14 18410857637761158808", "15840311 113 18121228576268134189", "16989713 51 17274246375526694191", "16992752 21 18201997781664105359", "20157964 124 18187080659669704858", "20691028 202 18337110176673707764", "21033648 29 15936681588863538047", "21049683 271 18339076099258595353", "21298829 104 18335989726916840076", "21365058 113 14907895015915524787", "21585482 111 18189337866330914180", "23081809 10 18410570660952460659", "24771293 8 18335707147753629196", "2748736 6 18408039619909133456", "328310 630 18334860494009517069", "335352 9 18334297566369773646", "3472631 163 18338240461852351654", "34797466 226 16486969648204896922", "397830 11 15069204383869188308", "4073 2 18333736797579451907", "4169191 19 18187083957476497317", "4325135 7 18411978079287048407", "445580 37 17917434202937805769", "46194498 28 14620781709639784178", "5080951 261 16515978051376305955", "54039377 194 10375604702840653072", "543368 44 18409731747182748597", "550186 72 18408602531303541893", "5758199 1 18408606963181328482", "636775 72 18268709597128180896" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54166, 10, -2 }, { 2331, 10, -2 }, { 348, 10, -2 }, { 96, 10, -2 }, { 37, 10, -2 }, { 99, 10, -2 }, { 1, 10, -2 }, { 1291, 10, -2 }, { -372, 10, -2 }, { -115, 10, -2 }, { 67, 10, -2 }, { -15, 10, -2 }, { 22, 10, -2 }, { -435, 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 { 1183703, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2984, 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 { 7, 22, 36, 37, 24, 30, 10, 19, 38, 23, 4, 39, 21, 12, 31, 20, 40, 28, 1, 6, 29, 18, 25, 17, 27, 8, 9, 32, 41, 3, 35, 11, 33, 16, 13, 26, 5, 14, 15, 34, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.08", "10 0.2", "11 0.12", "12 -0.15", "13 0.05", "14 0.57", "15 -0.15", "16 -0.15", "17 0.17", "18 -0.11", "19 0.44", "2 -0.57", "20 0.09", "21 0.54", "22 -0.15", "23 -0.15", "24 0.08", "25 0.08", "26 -0.15", "27 0.28", "28 0.28", "3 -0.36", "31 0.15", "32 0.37", "33 0.15", "34 0.15", "35 0.15", "36 0.37", "37 0.15", "38 0.15", "39 0.15", "4 -0.36", "5 -0.57", "6 -0.55", "7 -0.57", "8 -0.49", "9 -0.14" } }, { 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 { 64, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 8 donor", "5 1 7 17 18 19 rings", "5 6 9 10 11 14 rings", "6 20 22 23 24 25 26 rings", "6 9 11 12 13 15 16 rings" } } }, count { heavy-atom 28, 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 9 } } }