PC-Compounds ::= { { id { id cid 71497658 }, 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, 60, 61 }, element { o, o, n, n, 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 14, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 29, 30, 30, 31, 31, 32, 32, 33 }, aid2 { 14, 15, 8, 10, 14, 8, 13, 40, 15, 16, 43, 28, 29, 57, 8, 9, 11, 12, 34, 10, 35, 36, 15, 37, 13, 17, 18, 38, 39, 19, 16, 20, 41, 21, 42, 23, 44, 22, 45, 24, 46, 47, 22, 48, 49, 25, 26, 27, 28, 50, 51, 52, 53, 54, 55, 29, 30, 56, 31, 32, 58, 33, 59, 33, 60, 61 }, order { 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, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 7, above 8, top 9, bottom 11, below 12, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 3, top 7, bottom 4, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 3, top 9, bottom 15, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 5, top 20, bottom 14, below 41, parity counterclockwise, 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, 60, 61 }, conformers { { x { { 6686, 10, -4 }, { 4816, 10, -4 }, { -5238, 10, -4 }, { -20922, 10, -4 }, { 169, 10, -2 }, { 61075, 10, -4 }, { -28275, 10, -4 }, { -18736, 10, -4 }, { -19294, 10, -4 }, { -5239, 10, -4 }, { -32583, 10, -4 }, { -40285, 10, -4 }, { -27947, 10, -4 }, { 6389, 10, -4 }, { 558, 10, -3 }, { 1894, 10, -3 }, { -40127, 10, -4 }, { -49442, 10, -4 }, { -31091, 10, -4 }, { 31442, 10, -4 }, { -43116, 10, -4 }, { -38658, 10, -4 }, { -62534, 10, -4 }, { 43801, 10, -4 }, { -7119, 10, -3 }, { -69721, 10, -4 }, { 50766, 10, -4 }, { 50378, 10, -4 }, { 61559, 10, -4 }, { 48917, 10, -4 }, { 70633, 10, -4 }, { 57915, 10, -4 }, { 68599, 10, -4 }, { -19968, 10, -4 }, { -19489, 10, -4 }, { -22249, 10, -4 }, { -3164, 10, -4 }, { -45405, 10, -4 }, { -36826, 10, -4 }, { -14869, 10, -4 }, { 19686, 10, -4 }, { -43482, 10, -4 }, { 24704, 10, -4 }, { -44927, 10, -4 }, { -27747, 10, -4 }, { 32745, 10, -4 }, { 30427, 10, -4 }, { -48951, 10, -4 }, { -41147, 10, -4 }, { -75144, 10, -4 }, { -79583, 10, -4 }, { -65584, 10, -4 }, { -73556, 10, -4 }, { -63489, 10, -4 }, { -78262, 10, -4 }, { 48419, 10, -4 }, { 67666, 10, -4 }, { 40645, 10, -4 }, { 78953, 10, -4 }, { 5654, 10, -3 }, { 75467, 10, -4 } }, y { { -3069, 10, -4 }, { 25845, 10, -4 }, { 388, 10, -3 }, { -11966, 10, -4 }, { 15529, 10, -4 }, { 16493, 10, -4 }, { 5334, 10, -4 }, { 2046, 10, -4 }, { 12526, 10, -4 }, { 7129, 10, -4 }, { -8466, 10, -4 }, { 13771, 10, -4 }, { -17876, 10, -4 }, { 1406, 10, -4 }, { 1743, 10, -3 }, { 345, 10, -3 }, { -12276, 10, -4 }, { 16312, 10, -4 }, { -31284, 10, -4 }, { 4527, 10, -4 }, { -25814, 10, -4 }, { -35251, 10, -4 }, { 1332, 10, -3 }, { 6697, 10, -4 }, { 16144, 10, -4 }, { 6732, 10, -4 }, { -315, 10, -3 }, { 18668, 10, -4 }, { 3257, 10, -4 }, { -16941, 10, -4 }, { -3465, 10, -4 }, { -23795, 10, -4 }, { -17142, 10, -4 }, { 8542, 10, -4 }, { 2336, 10, -3 }, { 10921, 10, -4 }, { -2003, 10, -4 }, { 9088, 10, -4 }, { 23499, 10, -4 }, { -17208, 10, -4 }, { -4963, 10, -4 }, { -5162, 10, -4 }, { 21799, 10, -4 }, { 21384, 10, -4 }, { -38621, 10, -4 }, { -4577, 10, -4 }, { 12778, 10, -4 }, { -29089, 10, -4 }, { -45743, 10, -4 }, { 6816, 10, -4 }, { 22588, 10, -4 }, { 21209, 10, -4 }, { 1429, 10, -3 }, { -384, 10, -4 }, { 926, 10, -4 }, { 28541, 10, -4 }, { 23574, 10, -4 }, { -2228, 10, -3 }, { 1706, 10, -4 }, { -34433, 10, -4 }, { -22661, 10, -4 } }, z { { 27579, 10, -4 }, { -16799, 10, -4 }, { 8951, 10, -4 }, { 17713, 10, -4 }, { -129, 10, -4 }, { -1935, 10, -4 }, { 2337, 10, -4 }, { 14266, 10, -4 }, { -7854, 10, -4 }, { -5244, 10, -4 }, { -1972, 10, -4 }, { 6557, 10, -4 }, { 7268, 10, -4 }, { 16136, 10, -4 }, { -7879, 10, -4 }, { 7734, 10, -4 }, { -12959, 10, -4 }, { -5037, 10, -4 }, { 5884, 10, -4 }, { 16318, 10, -4 }, { -14546, 10, -4 }, { -5169, 10, -4 }, { -6004, 10, -4 }, { 7983, 10, -4 }, { -17954, 10, -4 }, { 5469, 10, -4 }, { 432, 10, -4 }, { 6329, 10, -4 }, { -5691, 10, -4 }, { -1787, 10, -4 }, { -13955, 10, -4 }, { -10031, 10, -4 }, { -16011, 10, -4 }, { 22996, 10, -4 }, { -6065, 10, -4 }, { -18281, 10, -4 }, { -10932, 10, -4 }, { 15018, 10, -4 }, { 10293, 10, -4 }, { 23865, 10, -4 }, { 729, 10, -4 }, { -2041, 10, -3 }, { -1802, 10, -4 }, { -13553, 10, -4 }, { 13146, 10, -4 }, { 22307, 10, -4 }, { 23499, 10, -4 }, { -23107, 10, -4 }, { -6513, 10, -4 }, { -22103, 10, -4 }, { -15149, 10, -4 }, { -25879, 10, -4 }, { 12394, 10, -4 }, { 10948, 10, -4 }, { 1793, 10, -4 }, { 10274, 10, -4 }, { -486, 10, -3 }, { 2802, 10, -4 }, { -18615, 10, -4 }, { -11779, 10, -4 }, { -22378, 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 "0442F7BA00000001" }, { 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 { 1094185, 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 { 71881, 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 11746939780365766112", "10119406 146 18059584551187612023", "10369192 42 14490481863106605443", "10835480 77 18272364317532565192", "11062273 29 16516260668128840308", "11135609 201 11891627857519078766", "11135926 11 16733250309956397202", "117089 54 17833274503515561747", "11763715 3 17986418735370930448", "11796584 16 17988927781849265398", "12655364 131 14548198497203556415", "12664476 115 12179848290995761782", "13150687 139 18339634556886826037", "13383668 40 17704083880532536015", "13782708 43 17417522635550139103", "13914758 101 16415201135673341609", "14840074 17 17022900129728437471", "14910302 57 18341041944154049386", "15131766 46 14057588776664422166", "15183329 4 18343018852590456120", "15361156 5 18187377549136257244", "15439362 3 18051411774332375021", "15475509 8 18260268512346891485", "15537594 2 17458340831909520944", "15849732 13 17967816029473261077", "17349148 13 14333130814322229008", "18393751 57 8069730910636272577", "18603816 31 17631996577345738822", "20105231 36 18114192925678508619", "21781055 127 18127997242942463945", "22393880 68 18410571795261969266", "23559900 14 18130779105569576313", "23569914 2 10956254782918764494", "23576562 1 17895472635574457117", "244849 19 17488444450976784947", "24771293 8 17897437514324997044", "249057 3 18409448094373048773", "25269216 80 18041292074303489298", "2838139 119 12685091531937540894", "354706 109 18200857557329654306", "3633792 109 18269833121785856437", "4073 2 18410856607480594010", "474113 269 15841268134331413268", "4874694 18 18201426009298874066", "5081480 168 16081373006799566493" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 64746, 10, -2 }, { 1915, 10, -2 }, { 299, 10, -2 }, { 175, 10, -2 }, { 1271, 10, -2 }, { 241, 10, -2 }, { -38, 10, -2 }, { 74, 10, -2 }, { 851, 10, -2 }, { -213, 10, -2 }, { 87, 10, -2 }, { -9, 10, -2 }, { 0, 10, 0 }, { 166, 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 { 1445092, 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 { 3445, 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, 20, 71, 84, 59, 47, 8, 48, 62, 36, 78, 83, 82, 60, 9, 79, 41, 45, 72, 69, 75, 17, 14, 80, 2, 65, 18, 77, 54, 70, 28, 31, 5, 27, 81, 57, 34, 15, 25, 61, 35, 21, 39, 68, 24, 49, 6, 42, 67, 22, 74, 51, 53, 55, 52, 66, 76, 73, 23, 7, 40, 38, 3, 33, 58, 37, 46, 26, 44, 56, 4, 12, 29, 11, 63, 64, 13, 30, 50, 16, 32, 43, 19, 10 } } } } }, 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 { "44", "1 -0.57", "10 0.36", "11 -0.14", "12 0.14", "13 0.1", "14 0.57", "15 0.57", "16 0.36", "17 -0.15", "18 -0.29", "19 -0.15", "2 -0.57", "20 0.18", "21 -0.15", "22 -0.15", "23 -0.28", "24 -0.18", "25 0.14", "26 0.14", "28 -0.3", "29 -0.15", "3 -0.66", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "4 -0.87", "40 0.4", "42 0.15", "43 0.37", "44 0.15", "45 0.15", "48 0.15", "49 0.15", "5 -0.73", "56 0.15", "57 0.27", "58 0.15", "59 0.15", "6 0.03", "60 0.15", "61 0.15", "7 0.14", "8 0.67" } }, { 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 { 48, 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 { "14", "1 1 acceptor", "1 2 acceptor", "1 4 cation", "1 4 donor", "1 5 donor", "1 6 cation", "1 6 donor", "3 23 25 26 hydrophobe", "5 3 7 8 9 10 rings", "5 4 7 8 11 13 rings", "5 6 24 27 28 29 rings", "6 11 13 17 19 21 22 rings", "6 27 29 30 31 32 33 rings", "6 3 5 10 14 15 16 rings" } } }, count { heavy-atom 33, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }