PC-Compounds ::= { { id { id cid 60183474 }, 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, 55, 56, 57 }, element { o, o, o, n, n, c, c, c, c, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 9, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 30, 31, 31, 31 }, aid2 { 10, 13, 48, 28, 31, 6, 8, 10, 17, 7, 13, 32, 8, 14, 33, 17, 34, 10, 11, 12, 35, 15, 36, 37, 16, 38, 39, 40, 41, 18, 19, 16, 42, 43, 44, 45, 20, 46, 21, 47, 22, 49, 22, 50, 23, 24, 25, 26, 27, 28, 51, 29, 52, 30, 30, 53, 54, 55, 56, 57 }, order { double, single, single, single, single, single, single, single, triple, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, triple, single, double, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 4, top 7, bottom 13, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 6, top 14, bottom 8, below 33, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 4, top 7, bottom 17, below 34, parity clockwise, 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, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, conformers { { x { { 6158, 10, -3 }, { 29402, 10, -4 }, { -8774, 10, -3 }, { 42013, 10, -4 }, { 21991, 10, -4 }, { 32771, 10, -4 }, { 24173, 10, -4 }, { 32788, 10, -4 }, { 60176, 10, -4 }, { 5481, 10, -3 }, { 67498, 10, -4 }, { 70505, 10, -4 }, { 3944, 10, -3 }, { 8975, 10, -4 }, { 81562, 10, -4 }, { 83962, 10, -4 }, { 26799, 10, -4 }, { 299, 10, -3 }, { 1202, 10, -4 }, { -10768, 10, -4 }, { -12557, 10, -4 }, { -18542, 10, -4 }, { -32637, 10, -4 }, { -44488, 10, -4 }, { -58599, 10, -4 }, { -66382, 10, -4 }, { -64577, 10, -4 }, { -80142, 10, -4 }, { -78337, 10, -4 }, { -86121, 10, -4 }, { -101746, 10, -4 }, { 28944, 10, -4 }, { 26055, 10, -4 }, { 36959, 10, -4 }, { 52254, 10, -4 }, { 68005, 10, -4 }, { 62463, 10, -4 }, { 69623, 10, -4 }, { 69496, 10, -4 }, { 45291, 10, -4 }, { 46019, 10, -4 }, { 8187, 10, -3 }, { 89024, 10, -4 }, { 865, 10, -2 }, { 92051, 10, -4 }, { 8591, 10, -4 }, { 5773, 10, -4 }, { 33953, 10, -4 }, { -15301, 10, -4 }, { -18482, 10, -4 }, { -61809, 10, -4 }, { -58645, 10, -4 }, { -82984, 10, -4 }, { -96743, 10, -4 }, { -106231, 10, -4 }, { -103808, 10, -4 }, { -106432, 10, -4 } }, y { { -11007, 10, -4 }, { -36529, 10, -4 }, { 15645, 10, -4 }, { -3889, 10, -4 }, { 22212, 10, -4 }, { -15044, 10, -4 }, { -6884, 10, -4 }, { 5363, 10, -4 }, { 11714, 10, -4 }, { -215, 10, -3 }, { 12828, 10, -4 }, { 14995, 10, -4 }, { -27534, 10, -4 }, { -5921, 10, -4 }, { 17696, 10, -4 }, { 12745, 10, -4 }, { 14709, 10, -4 }, { -13424, 10, -4 }, { 2454, 10, -4 }, { -12553, 10, -4 }, { 3324, 10, -4 }, { -4177, 10, -4 }, { -3289, 10, -4 }, { -2543, 10, -4 }, { -1654, 10, -4 }, { 6673, 10, -4 }, { -9123, 10, -4 }, { 7532, 10, -4 }, { -8264, 10, -4 }, { 64, 10, -4 }, { 16032, 10, -4 }, { -16397, 10, -4 }, { -10039, 10, -4 }, { 10149, 10, -4 }, { 1919, 10, -3 }, { 3173, 10, -4 }, { 19834, 10, -4 }, { 25581, 10, -4 }, { 9161, 10, -4 }, { -32502, 10, -4 }, { -25412, 10, -4 }, { 28655, 10, -4 }, { 13945, 10, -4 }, { 2082, 10, -4 }, { 18167, 10, -4 }, { -20223, 10, -4 }, { 8324, 10, -4 }, { -44472, 10, -4 }, { -18499, 10, -4 }, { 9895, 10, -4 }, { 12533, 10, -4 }, { -1566, 10, -3 }, { -14084, 10, -4 }, { 253, 10, -4 }, { 22976, 10, -4 }, { 2, 10, 0 }, { 6269, 10, -4 } }, z { { 10167, 10, -4 }, { -9145, 10, -4 }, { -10092, 10, -4 }, { 494, 10, -4 }, { 10912, 10, -4 }, { 666, 10, -4 }, { -9064, 10, -4 }, { -5772, 10, -4 }, { 3112, 10, -4 }, { 497, 10, -3 }, { -10308, 10, -4 }, { 13905, 10, -4 }, { -4618, 10, -4 }, { -6711, 10, -4 }, { -6988, 10, -4 }, { 7159, 10, -4 }, { 3483, 10, -4 }, { 3411, 10, -4 }, { -14712, 10, -4 }, { 5531, 10, -4 }, { -12591, 10, -4 }, { -2468, 10, -4 }, { -298, 10, -4 }, { 1525, 10, -4 }, { 3693, 10, -4 }, { -4348, 10, -4 }, { 13845, 10, -4 }, { -2237, 10, -4 }, { 15955, 10, -4 }, { 7915, 10, -4 }, { -7391, 10, -4 }, { 10839, 10, -4 }, { -19478, 10, -4 }, { -14707, 10, -4 }, { 378, 10, -3 }, { -15488, 10, -4 }, { -17057, 10, -4 }, { 16671, 10, -4 }, { 23111, 10, -4 }, { 3187, 10, -4 }, { -13122, 10, -4 }, { -724, 10, -3 }, { -14051, 10, -4 }, { 7097, 10, -4 }, { 12138, 10, -4 }, { 9725, 10, -4 }, { -22633, 10, -4 }, { -12423, 10, -4 }, { 13429, 10, -4 }, { -18913, 10, -4 }, { -12293, 10, -4 }, { 20195, 10, -4 }, { 23862, 10, -4 }, { 10101, 10, -4 }, { -14572, 10, -4 }, { 2607, 10, -4 }, { -9032, 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 "039653B200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 796953, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 45674, 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 18334857225396752379", "10162869 55 18342731966762100407", "10165383 225 18412265069407494132", "10299344 5 12612755709796319481", "106641 1 17313104193808417708", "11181472 205 17345485786441185961", "11315181 36 17489588970859129971", "11409948 35 18340773634096899662", "11578821 258 18412826898080318649", "12838862 33 18059564811233011744", "13383665 225 17969242061425918644", "14118638 360 17774729666689356265", "14150022 121 18113897131455445621", "14251764 18 18260829327669521743", "15183329 4 16773798095966268961", "15247644 1 11530478934891490289", "15461852 350 18202279239334255407", "15510794 2 18260269634108867715", "1577012 14 18131345327934779191", "15840311 113 17749395906022721068", "1754911 235 16559032697046846289", "1818759 1 12035445021471279817", "18335252 114 16773797021802913184", "18608769 82 18187363251005310821", "19315958 150 18410579466021032887", "19841028 212 16660916678465359826", "20157964 124 18343867692800138102", "20505436 4 17632855348115778110", "21792934 111 17822287955368983484", "22224240 67 18335138717237158922", "23576562 1 15768912710788134313", "24771293 8 18259703428053083279", "249057 3 17418372532447726693", "4073 2 18334299785950435667", "4516262 110 18060416932971131404", "4874694 18 18260264153867878067", "5758199 1 18273216421510547246", "59682541 35 18186804712051738065", "636775 72 18335137533103312101", "636775 8 14405176306329428805", "70251023 43 17701273425933308998" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 6104, 10, -1 }, { 3145, 10, -2 }, { 223, 10, -2 }, { 126, 10, -2 }, { 4426, 10, -2 }, { 123, 10, -2 }, { 9, 10, -2 }, { -1692, 10, -2 }, { 448, 10, -2 }, { -3, 10, 0 }, { -29, 10, -2 }, { 18, 10, -2 }, { -9, 10, -2 }, { 225, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1314444, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3353, 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 { 1, 24, 34, 27, 29, 30, 25, 28, 12, 44, 40, 46, 10, 23, 43, 9, 20, 45, 39, 38, 22, 21, 33, 15, 36, 26, 3, 18, 11, 32, 6, 31, 35, 7, 16, 13, 2, 17, 41, 37, 8, 19, 4, 14, 5, 42 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "36", "1 -0.57", "10 0.57", "13 0.28", "14 -0.11", "17 0.38", "18 -0.15", "19 -0.15", "2 -0.68", "20 -0.15", "21 -0.15", "22 0.07", "23 -0.07", "24 -0.07", "25 0.07", "26 -0.15", "27 -0.15", "28 0.08", "29 -0.15", "3 -0.36", "30 -0.15", "31 0.28", "4 -0.51", "46 0.15", "47 0.15", "48 0.4", "49 0.15", "5 -0.56", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 0.22", "7 0.11", "8 0.41", "9 0.06" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 68, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "9", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 5 acceptor", "4 4 6 7 8 rings", "5 9 11 12 15 16 rings", "6 14 18 19 20 21 22 rings", "6 25 26 27 28 29 30 rings" } } }, count { heavy-atom 31, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }