PC-Compounds ::= { { id { id cid 58174741 }, 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, 58, 59 }, element { s, p, o, o, o, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 3, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25 }, aid2 { 3, 4, 5, 26, 6, 7, 12, 59, 8, 9, 27, 10, 11, 28, 13, 29, 30, 14, 31, 32, 15, 33, 34, 16, 35, 36, 19, 20, 37, 17, 38, 39, 17, 40, 41, 18, 42, 43, 18, 44, 45, 46, 47, 48, 49, 21, 50, 51, 52, 53, 54, 22, 23, 24, 55, 25, 56, 26, 57, 26, 58 }, order { single, double, 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, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 12, above 2, top 19, bottom 20, below 37, 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, 54, 55, 56, 57, 58, 59 }, conformers { { x { { -60058, 10, -4 }, { 23734, 10, -4 }, { -69467, 10, -4 }, { -63585, 10, -4 }, { -60776, 10, -4 }, { 26327, 10, -4 }, { 33832, 10, -4 }, { 23344, 10, -4 }, { 17735, 10, -4 }, { 46287, 10, -4 }, { 37664, 10, -4 }, { 7012, 10, -4 }, { 24992, 10, -4 }, { 19398, 10, -4 }, { 5493, 10, -3 }, { 46329, 10, -4 }, { 16509, 10, -4 }, { 58674, 10, -4 }, { -3536, 10, -4 }, { 4868, 10, -4 }, { -1766, 10, -3 }, { -25381, 10, -4 }, { -2298, 10, -3 }, { -38423, 10, -4 }, { -36023, 10, -4 }, { -43744, 10, -4 }, { 36823, 10, -4 }, { 279, 10, -2 }, { 30166, 10, -4 }, { 1326, 10, -3 }, { 7047, 10, -4 }, { 20228, 10, -4 }, { 52329, 10, -4 }, { 4373, 10, -3 }, { 28996, 10, -4 }, { 43332, 10, -4 }, { 5679, 10, -4 }, { 35548, 10, -4 }, { 22201, 10, -4 }, { 12693, 10, -4 }, { 29636, 10, -4 }, { 64034, 10, -4 }, { 4951, 10, -3 }, { 40396, 10, -4 }, { 49428, 10, -4 }, { 18437, 10, -4 }, { 5882, 10, -4 }, { 64291, 10, -4 }, { 65305, 10, -4 }, { -177, 10, -3 }, { -3062, 10, -4 }, { 6418, 10, -4 }, { 11245, 10, -4 }, { -5256, 10, -4 }, { -21398, 10, -4 }, { -17101, 10, -4 }, { -44278, 10, -4 }, { -39976, 10, -4 }, { -7913, 10, -3 } }, y { { -5967, 10, -4 }, { -1484, 10, -4 }, { 2917, 10, -4 }, { -19927, 10, -4 }, { -93, 10, -4 }, { 15282, 10, -4 }, { -11742, 10, -4 }, { 26407, 10, -4 }, { 16853, 10, -4 }, { -4047, 10, -4 }, { -25157, 10, -4 }, { -5434, 10, -4 }, { 40248, 10, -4 }, { 30718, 10, -4 }, { -12476, 10, -4 }, { -33531, 10, -4 }, { 41782, 10, -4 }, { -2585, 10, -3 }, { 2236, 10, -4 }, { -2058, 10, -3 }, { 195, 10, -4 }, { -10261, 10, -4 }, { 8761, 10, -4 }, { -12148, 10, -4 }, { 6875, 10, -4 }, { -3579, 10, -4 }, { 17039, 10, -4 }, { -13672, 10, -4 }, { 25608, 10, -4 }, { 25693, 10, -4 }, { 16292, 10, -4 }, { 9362, 10, -4 }, { -71, 10, -3 }, { 4638, 10, -4 }, { -31109, 10, -4 }, { -23369, 10, -4 }, { -328, 10, -3 }, { 41906, 10, -4 }, { 47942, 10, -4 }, { 31755, 10, -4 }, { 31806, 10, -4 }, { -6954, 10, -4 }, { -14277, 10, -4 }, { -36533, 10, -4 }, { -42735, 10, -4 }, { 51549, 10, -4 }, { 41565, 10, -4 }, { -3189, 10, -3 }, { -2411, 10, -3 }, { 13009, 10, -4 }, { -747, 10, -4 }, { -24721, 10, -4 }, { -25941, 10, -4 }, { -23302, 10, -4 }, { -1696, 10, -3 }, { 16968, 10, -4 }, { -20306, 10, -4 }, { 13721, 10, -4 }, { 259, 10, -3 } }, z { { 659, 10, -3 }, { -11332, 10, -4 }, { -3403, 10, -4 }, { 4445, 10, -4 }, { 19877, 10, -4 }, { -3648, 10, -4 }, { 487, 10, -4 }, { -13781, 10, -4 }, { 8963, 10, -4 }, { 5066, 10, -4 }, { -5892, 10, -4 }, { -5048, 10, -4 }, { -7521, 10, -4 }, { 15163, 10, -4 }, { 14432, 10, -4 }, { 3503, 10, -4 }, { 5065, 10, -4 }, { 812, 10, -3 }, { -13247, 10, -4 }, { -5483, 10, -4 }, { -8298, 10, -4 }, { -13361, 10, -4 }, { 134, 10, -3 }, { -8791, 10, -4 }, { 591, 10, -3 }, { 846, 10, -4 }, { -131, 10, -3 }, { 951, 10, -3 }, { -2235, 10, -3 }, { -17931, 10, -4 }, { 6871, 10, -4 }, { 16563, 10, -4 }, { -3464, 10, -4 }, { 11179, 10, -4 }, { -8867, 10, -4 }, { -15138, 10, -4 }, { 557, 10, -3 }, { -5035, 10, -4 }, { -14809, 10, -4 }, { 23772, 10, -4 }, { 1895, 10, -3 }, { 17031, 10, -4 }, { 23801, 10, -4 }, { 12228, 10, -4 }, { -1575, 10, -4 }, { 9643, 10, -4 }, { 2349, 10, -4 }, { 15335, 10, -4 }, { -444, 10, -4 }, { -13285, 10, -4 }, { -2382, 10, -3 }, { -15512, 10, -4 }, { 1591, 10, -4 }, { -2364, 10, -4 }, { -20935, 10, -4 }, { 5352, 10, -4 }, { -12935, 10, -4 }, { 13361, 10, -4 }, { -1471, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0377AD1500000001" }, { 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 { 559475, 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 { 35578, 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 { "10162869 55 18131059460255856199", "10165383 225 18045230577026658284", "10688039 33 18263640667913252740", "10693767 8 12035713290209675784", "11405975 8 18341333396250500959", "11545043 162 17676481723100253245", "11646440 116 18336824200507831402", "12107183 9 18269001877983775409", "12166972 35 18413673495814275642", "12403259 118 18060145306497050097", "12516196 113 18336825304335414586", "12616971 3 18131069368360279607", "12633257 1 18201721773215287775", "13533116 47 18334860562712811927", "13540713 5 17914603093471522671", "13673619 4 17894352142081730775", "13782708 43 17821450153606021587", "13785724 45 18198916811816123830", "13878862 14 18339624725396020973", "13955234 65 18265053703099731840", "14251764 30 18041556928146960114", "14341114 176 18343021068841417303", "14739800 52 17488173996817843601", "14849402 71 18339644563522795904", "14950920 106 18266479722947754563", "14955137 171 18340207401701526942", "15238133 3 17346611767868141137", "15250474 111 18058159712687861695", "15348495 7 18261118517199014483", "15475509 84 18343024345996884073", "15927050 60 17980762963494724630", "15961568 22 12175903251169521611", "17868525 174 18412259506560351477", "17980427 23 17274241938181742668", "1813 80 18338804399394933046", "18785283 64 18336827606089290412", "1979834 28 17560807593299155902", "21049683 271 18260272967082403372", "21304303 94 12829489216917991824", "21344244 78 18272082790799741880", "23559900 14 17531253889492027605", "249057 25 17917993897922850665", "25147074 1 17916576686915545079", "3178227 256 18408330977405392211", "3380486 145 17911197751942721404", "345986 75 17972018272630734810", "350125 39 18411701006261451973", "3552219 110 18131635552940994320", "3680242 22 18271815635349127193", "4409770 3 17686892822478785948", "5385378 56 18267581489444396800", "58260988 587 17387431227365471092", "6371009 1 17988923341343724065", "67856867 119 18271801388852896381", "6823239 73 16153709851010679537", "7495541 125 18259989275010984854", "9962374 69 18338788018274290343", "9981440 41 17618769697698624624" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 52516, 10, -2 }, { 1481, 10, -2 }, { 431, 10, -2 }, { 141, 10, -2 }, { 2018, 10, -2 }, { 41, 10, -1 }, { -15, 10, -2 }, { -1109, 10, -2 }, { -59, 10, -1 }, { -746, 10, -2 }, { -31, 10, -2 }, { 7, 10, -2 }, { 3, 10, -1 }, { -92, 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 { 1047517, 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 { 3101, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 66, 24, 33, 43, 42, 20, 47, 63, 40, 70, 32, 13, 58, 38, 49, 53, 55, 25, 11, 22, 65, 16, 21, 5, 19, 14, 50, 26, 12, 17, 69, 41, 29, 67, 51, 30, 34, 8, 37, 15, 68, 45, 39, 54, 3, 48, 64, 18, 28, 44, 10, 57, 23, 36, 46, 31, 59, 27, 52, 4, 62, 56, 35, 60, 61, 9, 7, 6, 2 } } } } }, 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 { "20", "1 1.49", "12 0.17", "19 0.14", "2 -0.5", "21 -0.14", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.01", "3 -0.68", "4 -0.65", "5 -0.65", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.5", "6 0.17", "7 0.17" } }, { 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 { 84, 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 { "7", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "4 1 3 4 5 anion", "6 21 22 23 24 25 26 rings", "6 6 8 9 13 14 17 rings", "6 7 10 11 15 16 18 rings" } } }, count { heavy-atom 26, 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 1 } } }