PC-Compounds ::= { { id { id cid 53347963 }, 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, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74 }, element { o, o, o, o, n, n, 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, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 24, 24, 24, 25, 25, 25, 26, 27, 27, 28, 29, 29, 30, 30, 31, 31, 32, 33, 33, 35, 35, 35, 36, 36, 36 }, aid2 { 23, 26, 32, 35, 34, 36, 11, 14, 26, 17, 23, 57, 8, 9, 27, 28, 10, 28, 12, 13, 37, 15, 38, 39, 16, 40, 41, 23, 24, 25, 18, 42, 43, 18, 44, 45, 19, 20, 46, 47, 48, 21, 49, 50, 22, 51, 52, 22, 53, 54, 55, 56, 58, 59, 60, 61, 62, 63, 27, 64, 65, 29, 30, 31, 32, 66, 33, 67, 34, 34, 68, 69, 70, 71, 72, 73, 74 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, 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, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, 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, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74 }, conformers { { x { { 13871, 10, -4 }, { 12931, 10, -4 }, { -50065, 10, -4 }, { -73396, 10, -4 }, { 29488, 10, -4 }, { 29489, 10, -4 }, { -4048, 10, -4 }, { -12335, 10, -4 }, { -9804, 10, -4 }, { -22783, 10, -4 }, { 36493, 10, -4 }, { 41245, 10, -4 }, { 27687, 10, -4 }, { 35568, 10, -4 }, { 48236, 10, -4 }, { 34708, 10, -4 }, { 21335, 10, -4 }, { 39455, 10, -4 }, { 13769, 10, -4 }, { 2977, 10, -3 }, { 23902, 10, -4 }, { 33933, 10, -4 }, { 25079, 10, -4 }, { 38972, 10, -4 }, { 48172, 10, -4 }, { 17702, 10, -4 }, { 10888, 10, -4 }, { -23963, 10, -4 }, { -36631, 10, -4 }, { -37252, 10, -4 }, { -48343, 10, -4 }, { -49583, 10, -4 }, { -60673, 10, -4 }, { -61294, 10, -4 }, { -37645, 10, -4 }, { -84878, 10, -4 }, { 45543, 10, -4 }, { 33091, 10, -4 }, { 48198, 10, -4 }, { 25137, 10, -4 }, { 18161, 10, -4 }, { 5763, 10, -3 }, { 50895, 10, -4 }, { 27902, 10, -4 }, { 43298, 10, -4 }, { 14406, 10, -4 }, { 45024, 10, -4 }, { 30754, 10, -4 }, { 5371, 10, -4 }, { 9767, 10, -4 }, { 38418, 10, -4 }, { 23607, 10, -4 }, { 29077, 10, -4 }, { 1904, 10, -3 }, { 34015, 10, -4 }, { 44052, 10, -4 }, { 38597, 10, -4 }, { 30895, 10, -4 }, { 47194, 10, -4 }, { 42337, 10, -4 }, { 46142, 10, -4 }, { 52802, 10, -4 }, { 56135, 10, -4 }, { 14421, 10, -4 }, { 11871, 10, -4 }, { -27949, 10, -4 }, { -48167, 10, -4 }, { -69347, 10, -4 }, { -39914, 10, -4 }, { -32726, 10, -4 }, { -31121, 10, -4 }, { -93611, 10, -4 }, { -84647, 10, -4 }, { -86249, 10, -4 } }, y { { -8954, 10, -4 }, { 25584, 10, -4 }, { -641, 10, -3 }, { 687, 10, -4 }, { 10388, 10, -4 }, { -25734, 10, -4 }, { 5189, 10, -4 }, { 2241, 10, -4 }, { 9847, 10, -4 }, { 10042, 10, -4 }, { 20173, 10, -4 }, { 318, 10, -2 }, { 25101, 10, -4 }, { -2784, 10, -4 }, { 42565, 10, -4 }, { 35865, 10, -4 }, { -36578, 10, -4 }, { 47435, 10, -4 }, { -43455, 10, -4 }, { -47877, 10, -4 }, { -5311, 10, -3 }, { -56274, 10, -4 }, { -12589, 10, -4 }, { -6138, 10, -4 }, { -2812, 10, -4 }, { 14217, 10, -4 }, { 3359, 10, -4 }, { 5443, 10, -4 }, { 4207, 10, -4 }, { -552, 10, -4 }, { 7772, 10, -4 }, { -175, 10, -3 }, { 6577, 10, -4 }, { 1815, 10, -4 }, { -9834, 10, -4 }, { 4543, 10, -4 }, { 17133, 10, -4 }, { 3663, 10, -3 }, { 28069, 10, -4 }, { 16674, 10, -4 }, { 29257, 10, -4 }, { 38575, 10, -4 }, { 51019, 10, -4 }, { 3963, 10, -3 }, { 3147, 10, -3 }, { -3261, 10, -3 }, { 54632, 10, -4 }, { 5274, 10, -3 }, { -4918, 10, -3 }, { -36505, 10, -4 }, { -44357, 10, -4 }, { -54024, 10, -4 }, { -4837, 10, -3 }, { -62145, 10, -4 }, { -66942, 10, -4 }, { -53593, 10, -4 }, { -28054, 10, -4 }, { -10873, 10, -4 }, { -134, 10, -2 }, { 2699, 10, -4 }, { -136, 10, -3 }, { -12776, 10, -4 }, { 3745, 10, -4 }, { 4737, 10, -4 }, { -7175, 10, -4 }, { -3225, 10, -4 }, { 11513, 10, -4 }, { 9531, 10, -4 }, { -13346, 10, -4 }, { -18132, 10, -4 }, { -1101, 10, -4 }, { 2999, 10, -4 }, { 15195, 10, -4 }, { -1821, 10, -4 } }, z { { -6073, 10, -4 }, { 8649, 10, -4 }, { -24702, 10, -4 }, { -11373, 10, -4 }, { 2625, 10, -4 }, { -3078, 10, -4 }, { 18559, 10, -4 }, { 8443, 10, -4 }, { 2973, 10, -3 }, { 26957, 10, -4 }, { -5336, 10, -4 }, { 3411, 10, -4 }, { -1685, 10, -3 }, { 31, 10, -2 }, { -4849, 10, -4 }, { -25086, 10, -4 }, { -7964, 10, -4 }, { -16341, 10, -4 }, { 3329, 10, -4 }, { -13749, 10, -4 }, { 9413, 10, -4 }, { -1684, 10, -4 }, { -2499, 10, -4 }, { 17641, 10, -4 }, { -5598, 10, -4 }, { 9247, 10, -4 }, { 17444, 10, -4 }, { 14178, 10, -4 }, { 7597, 10, -4 }, { -55, 10, -2 }, { 14284, 10, -4 }, { -1191, 10, -3 }, { 7873, 10, -4 }, { -5223, 10, -4 }, { -30822, 10, -4 }, { -384, 10, -3 }, { -10432, 10, -4 }, { 887, 10, -3 }, { 11039, 10, -4 }, { -23402, 10, -4 }, { -13442, 10, -4 }, { -8872, 10, -4 }, { 1598, 10, -4 }, { -32807, 10, -4 }, { -30307, 10, -4 }, { -15461, 10, -4 }, { -22446, 10, -4 }, { -12281, 10, -4 }, { -799, 10, -4 }, { 10779, 10, -4 }, { -19463, 10, -4 }, { -20426, 10, -4 }, { 17836, 10, -4 }, { 13226, 10, -4 }, { -4148, 10, -4 }, { 1562, 10, -4 }, { 764, 10, -4 }, { 23259, 10, -4 }, { 1804, 10, -3 }, { 23187, 10, -4 }, { -16289, 10, -4 }, { -526, 10, -3 }, { -1848, 10, -4 }, { 27757, 10, -4 }, { 15299, 10, -4 }, { -10388, 10, -4 }, { 24491, 10, -4 }, { 13675, 10, -4 }, { -40943, 10, -4 }, { -2563, 10, -3 }, { -319, 10, -2 }, { -10263, 10, -4 }, { -1298, 10, -4 }, { 4969, 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 "032E067B00000001" }, { 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 { 1299316, 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 { 55826, 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 { "10319688 77 17904763272094246106", "10622 236 17985545542448831427", "10673678 19 18263649618140008861", "10985338 1 18187074105475713306", "11017883 126 18339070515337004335", "11069576 57 18343305825394337502", "11135609 149 17974836290266839090", "11505856 67 16817167502910869156", "13540713 5 17773050669774421585", "14092694 8 18117251792685469389", "14114206 34 16957910016325205378", "15183329 4 17346883356447756497", "15320294 125 17416670351056923743", "15484559 13 18272376429398147748", "15705408 1 18051724082499548484", "16989713 51 17047689478898855966", "17138139 8 17559946800232424982", "18365409 1 18058440079958511854", "19315092 285 17630600116480824698", "19319366 153 18272366507501389486", "20721686 124 18261109690751350210", "21033648 144 17969222398543377564", "21033648 29 16153989157208669833", "23522609 53 17773901756726616753", "24941158 1 18260544489838966198", "25222932 49 16700868622855128719", "25223398 141 17904201782144628936", "3004659 81 17774721957423682023", "3103668 31 17403187387731191074", "34797466 226 18113054944423969313", "3534868 343 18340776961346412113", "4093350 32 18260828211637875845", "46194498 28 18187645786654438005", "474144 1 17988639666879716591", "504843 32 17975422631033537024", "5223283 242 17828197702115677869", "59025328 239 18193826047251602826", "6058803 2 17843706377475319329", "6677587 24 17899663977376796565", "9831354 38 17987821656193907390" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 6875, 10, -1 }, { 1564, 10, -2 }, { 685, 10, -2 }, { 244, 10, -2 }, { 3679, 10, -2 }, { 805, 10, -2 }, { -19, 10, -2 }, { -631, 10, -2 }, { -543, 10, -2 }, { -1789, 10, -2 }, { -271, 10, -2 }, { 163, 10, -2 }, { -88, 10, -2 }, { -246, 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 { 1451386, 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 { 3853, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 48, 29, 32, 15, 11, 27, 30, 12, 37, 51, 47, 49, 39, 18, 50, 42, 23, 46, 52, 9, 10, 35, 21, 14, 5, 26, 53, 2, 13, 36, 41, 25, 38, 31, 20, 6, 45, 44, 8, 16, 34, 19, 17, 28, 7, 43, 33, 24, 4, 3, 40, 22 } } } } }, 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 { "29", "1 -0.57", "10 -0.23", "11 0.3", "14 0.36", "17 0.3", "2 -0.57", "23 0.57", "26 0.57", "27 0.32", "28 0.46", "29 0.05", "3 -0.36", "30 -0.15", "31 -0.15", "32 0.08", "33 -0.15", "34 0.08", "35 0.28", "36 0.28", "4 -0.36", "5 -0.66", "57 0.37", "6 -0.73", "66 0.15", "67 0.15", "68 0.15", "7 0.58", "8 -0.71", "9 -0.42" } }, { 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 { 132, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "3 14 24 25 hydrophobe", "3 8 10 28 cation", "5 17 19 20 21 22 rings", "5 7 8 9 10 28 rings", "6 11 12 13 15 16 18 rings", "6 29 30 31 32 33 34 rings" } } }, count { heavy-atom 36, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }