PC-Compounds ::= { { id { id cid 65061345 }, 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 { s, o, o, n, n, 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, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 12, 12, 12, 13, 13, 13, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 11, 15, 14, 40, 14, 6, 7, 8, 11, 16, 9, 10, 21, 11, 12, 22, 13, 23, 24, 14, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 16, 17, 18, 19, 36, 20, 37, 20, 38, 39 }, order { single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 4, top 9, bottom 10, below 21, parity any, type tetrahedral }, tetrahedral { center 7, above 4, top 11, bottom 12, below 22, parity any, type tetrahedral } }, 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 { { -11096, 10, -4 }, { 52365, 10, -4 }, { 51797, 10, -4 }, { 14172, 10, -4 }, { -1836, 10, -3 }, { 28472, 10, -4 }, { 6459, 10, -4 }, { 11556, 10, -4 }, { 31512, 10, -4 }, { 36344, 10, -4 }, { -7915, 10, -4 }, { 7335, 10, -4 }, { -3159, 10, -4 }, { 46104, 10, -4 }, { -2801, 10, -3 }, { -29962, 10, -4 }, { -38776, 10, -4 }, { -43167, 10, -4 }, { -51741, 10, -4 }, { -5393, 10, -3 }, { 31723, 10, -4 }, { 10305, 10, -4 }, { 16194, 10, -4 }, { 15299, 10, -4 }, { 2598, 10, -3 }, { 28882, 10, -4 }, { 33226, 10, -4 }, { 36094, 10, -4 }, { 46999, 10, -4 }, { 17585, 10, -4 }, { 3052, 10, -4 }, { 1633, 10, -4 }, { -942, 10, -3 }, { -7416, 10, -4 }, { -3974, 10, -4 }, { -37142, 10, -4 }, { -4499, 10, -3 }, { -60215, 10, -4 }, { -64085, 10, -4 }, { 61858, 10, -4 } }, y { { 13134, 10, -4 }, { 19838, 10, -4 }, { 7327, 10, -4 }, { -6552, 10, -4 }, { -8238, 10, -4 }, { -4978, 10, -4 }, { -5115, 10, -4 }, { -19533, 10, -4 }, { 985, 10, -3 }, { -10733, 10, -4 }, { -1247, 10, -4 }, { -18018, 10, -4 }, { -21111, 10, -4 }, { 1212, 10, -3 }, { 10015, 10, -4 }, { -1906, 10, -4 }, { 17571, 10, -4 }, { -6399, 10, -4 }, { 12901, 10, -4 }, { 1074, 10, -4 }, { -10599, 10, -4 }, { 2918, 10, -4 }, { -1998, 10, -3 }, { -28241, 10, -4 }, { 14322, 10, -4 }, { 15668, 10, -4 }, { -6471, 10, -4 }, { -21676, 10, -4 }, { -8341, 10, -4 }, { -21346, 10, -4 }, { -16126, 10, -4 }, { -26502, 10, -4 }, { -24612, 10, -4 }, { -12347, 10, -4 }, { -29147, 10, -4 }, { 26815, 10, -4 }, { -15626, 10, -4 }, { 186, 10, -2 }, { -2403, 10, -4 }, { 21108, 10, -4 } }, z { { -3682, 10, -4 }, { -5549, 10, -4 }, { 13398, 10, -4 }, { -4459, 10, -4 }, { 8797, 10, -4 }, { -1751, 10, -4 }, { 7876, 10, -4 }, { -10654, 10, -4 }, { 528, 10, -4 }, { -13514, 10, -4 }, { 5016, 10, -4 }, { 16057, 10, -4 }, { -14088, 10, -4 }, { 3673, 10, -4 }, { -2457, 10, -4 }, { 4583, 10, -4 }, { -7373, 10, -4 }, { 6768, 10, -4 }, { -5073, 10, -4 }, { 1902, 10, -4 }, { 7082, 10, -4 }, { 14253, 10, -4 }, { -20575, 10, -4 }, { -5136, 10, -4 }, { 8837, 10, -4 }, { -8405, 10, -4 }, { -23126, 10, -4 }, { -13994, 10, -4 }, { -12499, 10, -4 }, { 17946, 10, -4 }, { 26001, 10, -4 }, { 12177, 10, -4 }, { -5899, 10, -4 }, { -1905, 10, -3 }, { -21546, 10, -4 }, { -12828, 10, -4 }, { 12204, 10, -4 }, { -8794, 10, -4 }, { 3594, 10, -4 }, { -3425, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03E0C1E100000006" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 510349, 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 { 3565, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "11128504 68 15554448513518877840", "12236239 1 15791731918585196145", "12403259 415 18337966613824870375", "12596602 18 16009031730340957728", "12633257 1 16153713136750059276", "12788726 201 15940384924636125778", "128620 24 18334858294948902667", "12969540 114 18130780170415257005", "13533116 47 16343706487953432542", "13760787 5 16845296003529730951", "13914758 101 13551456065687251903", "14787075 74 18263926699254178513", "15375358 24 18335704918939284915", "15885798 251 10809341139769258814", "15961568 22 18113907078198672708", "17349148 13 15213311802596826755", "17980427 23 17894916269288597901", "1813 80 12463566258014807858", "18186145 218 18269851855910546562", "204376 136 18202846564783282062", "20645477 56 18341613758418887512", "20645477 70 17917438575188249886", "21150785 3 18343007901626735613", "21452121 103 18335415721342500362", "22950370 63 12175627286556021768", "23227448 37 18338799042964027351", "23402539 116 18187640349252065171", "23557571 272 18115325388215861455", "23559900 14 17896333423512568310", "2838139 119 18411972585860489204", "2916195 48 18334855051821813720", "34797466 226 18202007629243321621", "34934 24 18335134285363243611", "351380 180 18333166180766093200", "4325135 7 18410853300360966455", "4340502 62 17748828501454802139", "5104073 3 17677897829953344409", "59755656 520 17895190039221053634", "7364860 26 17898566484262537682", "9981440 41 17675927586419646019" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39374, 10, -2 }, { 1136, 10, -2 }, { 206, 10, -2 }, { 126, 10, -2 }, { 2, 10, -1 }, { 18, 10, -2 }, { -4, 10, -2 }, { -643, 10, -2 }, { -17, 10, -2 }, { 98, 10, -2 }, { 47, 10, -2 }, { 61, 10, -2 }, { 56, 10, -2 }, { 105, 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 { 812301, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2288, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 6, 96, 71, 68, 16, 70, 9, 73, 32, 92, 48, 101, 31, 103, 1, 87, 39, 105, 36, 41, 54, 91, 12, 55, 89, 102, 77, 67, 72, 75, 82, 10, 46, 18, 106, 47, 66, 76, 69, 74, 45, 100, 107, 86, 108, 111, 83, 4, 51, 112, 60, 2, 95, 109, 42, 30, 13, 53, 25, 29, 98, 15, 62, 113, 65, 5, 57, 44, 35, 97, 56, 3, 43, 11, 38, 63, 23, 49, 17, 27, 110, 104, 79, 19, 22, 8, 33, 81, 37, 7, 61, 21, 20, 14, 78, 88, 84, 52, 99, 50, 34, 90, 93, 85, 24, 40, 80, 94, 64, 26, 28, 58, 59 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.08", "11 0.2", "14 0.66", "15 0.04", "16 0.23", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.65", "20 -0.15", "3 -0.57", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.81", "40 0.5", "5 -0.57", "6 0.27", "7 0.45", "8 0.27", "9 0.06" } }, { 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 acceptor", "3 2 3 14 anion", "5 1 5 11 15 16 rings", "6 15 16 17 18 19 20 rings" } } }, count { heavy-atom 20, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }