PC-Compounds ::= { { id { id cid 70644181 }, 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 }, element { o, o, n, 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, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21 }, aid2 { 10, 22, 53, 10, 17, 48, 5, 6, 8, 10, 11, 12, 13, 7, 23, 24, 9, 14, 15, 25, 26, 27, 16, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 18, 19, 20, 49, 21, 50, 22, 51, 22, 52 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 4, above 5, top 6, bottom 8, below 10, 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, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, conformers { { x { { -1394, 10, -4 }, { -61098, 10, -4 }, { -6622, 10, -4 }, { 16827, 10, -4 }, { 1732, 10, -3 }, { 2349, 10, -3 }, { 24396, 10, -4 }, { 24549, 10, -4 }, { 2596, 10, -3 }, { 1977, 10, -4 }, { 16162, 10, -4 }, { 30621, 10, -4 }, { 5892, 10, -4 }, { 11737, 10, -4 }, { 36553, 10, -4 }, { 38438, 10, -4 }, { -20487, 10, -4 }, { -27569, 10, -4 }, { -27052, 10, -4 }, { -41215, 10, -4 }, { -407, 10, -2 }, { -47781, 10, -4 }, { 33613, 10, -4 }, { 17902, 10, -4 }, { 35362, 10, -4 }, { 22862, 10, -4 }, { 21226, 10, -4 }, { 25992, 10, -4 }, { 17154, 10, -4 }, { 686, 10, -3 }, { 16488, 10, -4 }, { 24546, 10, -4 }, { 3134, 10, -3 }, { 31519, 10, -4 }, { 39284, 10, -4 }, { 751, 10, -3 }, { 5438, 10, -4 }, { -3935, 10, -4 }, { 2763, 10, -4 }, { 12415, 10, -4 }, { 10428, 10, -4 }, { 45691, 10, -4 }, { 38345, 10, -4 }, { 35081, 10, -4 }, { 47589, 10, -4 }, { 38403, 10, -4 }, { 38834, 10, -4 }, { -2662, 10, -4 }, { -22572, 10, -4 }, { -22325, 10, -4 }, { -46679, 10, -4 }, { -45711, 10, -4 }, { -63985, 10, -4 } }, y { { 5987, 10, -4 }, { -7812, 10, -4 }, { 3554, 10, -4 }, { 875, 10, -3 }, { 22086, 10, -4 }, { -3488, 10, -4 }, { -17909, 10, -4 }, { 11487, 10, -4 }, { -28234, 10, -4 }, { 5797, 10, -4 }, { 19219, 10, -4 }, { 29874, 10, -4 }, { 31968, 10, -4 }, { -22042, 10, -4 }, { -19409, 10, -4 }, { -2672, 10, -3 }, { 662, 10, -4 }, { -1465, 10, -4 }, { -6, 10, -3 }, { -431, 10, -3 }, { -2905, 10, -4 }, { -503, 10, -3 }, { -46, 10, -3 }, { -4817, 10, -4 }, { 12066, 10, -4 }, { 3603, 10, -4 }, { 20779, 10, -4 }, { -38417, 10, -4 }, { -27672, 10, -4 }, { 14376, 10, -4 }, { 28618, 10, -4 }, { 13221, 10, -4 }, { 38229, 10, -4 }, { 3425, 10, -3 }, { 23417, 10, -4 }, { 41662, 10, -4 }, { 3388, 10, -3 }, { 28541, 10, -4 }, { -21245, 10, -4 }, { -32529, 10, -4 }, { -1627, 10, -3 }, { -15442, 10, -4 }, { -29933, 10, -4 }, { -14143, 10, -4 }, { -28109, 10, -4 }, { -34311, 10, -4 }, { -16934, 10, -4 }, { 3156, 10, -4 }, { -929, 10, -4 }, { 1436, 10, -4 }, { -5957, 10, -4 }, { -3446, 10, -4 }, { -792, 10, -3 } }, z { { 19873, 10, -4 }, { -809, 10, -4 }, { -264, 10, -3 }, { 3995, 10, -4 }, { -5261, 10, -4 }, { -3412, 10, -4 }, { 2759, 10, -4 }, { 17185, 10, -4 }, { -8939, 10, -4 }, { 8023, 10, -4 }, { -20433, 10, -4 }, { -3371, 10, -4 }, { -1738, 10, -4 }, { 10474, 10, -4 }, { 12143, 10, -4 }, { -17576, 10, -4 }, { -217, 10, -3 }, { -13998, 10, -4 }, { 10116, 10, -4 }, { -13541, 10, -4 }, { 10574, 10, -4 }, { -1254, 10, -4 }, { -6403, 10, -4 }, { -12756, 10, -4 }, { 15573, 10, -4 }, { 24585, 10, -4 }, { 21951, 10, -4 }, { -4824, 10, -4 }, { -15477, 10, -4 }, { -23375, 10, -4 }, { -26102, 10, -4 }, { -2412, 10, -3 }, { -10443, 10, -4 }, { 6622, 10, -4 }, { -5165, 10, -4 }, { -6619, 10, -4 }, { 9036, 10, -4 }, { -508, 10, -3 }, { 4276, 10, -4 }, { 13637, 10, -4 }, { 19651, 10, -4 }, { 7602, 10, -4 }, { 14635, 10, -4 }, { 21605, 10, -4 }, { -11753, 10, -4 }, { -2547, 10, -3 }, { -22439, 10, -4 }, { -11939, 10, -4 }, { -23636, 10, -4 }, { 19712, 10, -4 }, { -22788, 10, -4 }, { 20203, 10, -4 }, { 8479, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0435F1D500000001" }, { 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 { 92898, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 4593, 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 { "10042902 136 17489306348066219446", "116883 192 18193266404001383236", "12363563 72 18190178988425303282", "12403259 327 15123212317716433159", "12553582 1 18192159200087108778", "12707595 3 18261112920002234511", "12730499 353 18116723004838811673", "13009979 54 17702679747604979435", "13083527 12 18189321400100436514", "13149001 5 18115891692323054370", "13533116 47 18202565107820013515", "13681431 1 18334301933396504244", "13911882 115 17899151674226621883", "13911987 19 17824573862204320798", "13955234 65 18336264651682731169", "14863182 85 18272362118508809074", "15502722 9 18335140937750659405", "15806764 133 17894909595162802725", "17357779 13 18195230131989604814", "17492 54 18189359960380234254", "17818456 19 17630053659312349089", "1813 80 18270687437418892990", "18186145 218 17312818282346950153", "20388580 30 18342743974736545422", "20645477 70 18409447007556184839", "20671657 53 18263076622020614515", "20693207 138 17822302300998017507", "2255824 54 18412545444023426246", "23419403 2 17679549352263257980", "23557571 272 17832970669159225098", "23559900 14 17530686519933116063", "23598291 2 18199487492573358833", "238 59 18263094355993125810", "25222932 49 16771245167157931863", "3060560 45 18265054824223417860", "312423 11 18270975578611848641", "46194498 28 17968099754500892053", "5281201 14 18187078451961244597", "59755656 215 18114463456751403508", "6025842 7 18338233881318771757", "6049 1 17603583019878678621", "6443956 14 18336823100278479661", "6669772 16 17968376875061265568", "6823239 73 17167870789527311157", "7164475 11 18412545388606310481", "7364860 26 18336263530590901228", "7495541 125 17822014198602017155", "7970288 3 18197501731635381423", "81228 2 17759516669310060816", "8272917 22 18409729603529870301", "9709674 26 18041277781321949355" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 43603, 10, -2 }, { 883, 10, -2 }, { 337, 10, -2 }, { 173, 10, -2 }, { 1377, 10, -2 }, { 87, 10, -2 }, { 12, 10, -2 }, { -473, 10, -2 }, { 119, 10, -2 }, { -546, 10, -2 }, { 92, 10, -2 }, { -66, 10, -2 }, { -14, 10, -2 }, { 22, 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 { 877414, 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 { 2576, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 17, 26, 28, 37, 19, 27, 15, 33, 10, 36, 9, 20, 23, 18, 16, 24, 29, 14, 31, 12, 25, 32, 22, 6, 30, 11, 8, 21, 35, 7, 13, 4, 2, 34, 5, 3 } } } } }, 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 { "17", "1 -0.57", "10 0.57", "17 0.12", "18 -0.15", "19 -0.15", "2 -0.53", "20 -0.15", "21 -0.15", "22 0.08", "3 -0.55", "4 0.06", "48 0.37", "49 0.15", "50 0.15", "51 0.15", "52 0.15", "53 0.45" } }, { 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 { 7, 10, 0 } }, { 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 16 hydrophobe", "1 2 donor", "1 3 donor", "1 8 hydrophobe", "3 7 14 15 hydrophobe", "4 5 11 12 13 hydrophobe", "5 4 5 6 7 9 hydrophobe", "6 17 18 19 20 21 22 rings" } } }, count { heavy-atom 22, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }