PC-Compounds ::= { { id { id cid 70766800 }, 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 }, 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, 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, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 26, 28, 28, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 6, 15, 25, 29, 27, 30, 7, 9, 11, 13, 17, 7, 8, 31, 32, 33, 10, 34, 35, 10, 36, 37, 38, 39, 12, 40, 41, 13, 14, 18, 16, 42, 43, 44, 45, 17, 19, 20, 21, 22, 24, 46, 23, 47, 25, 48, 26, 49, 24, 28, 50, 27, 27, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 1, top 7, bottom 8, below 31, 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, 60 }, conformers { { x { { 6814, 10, -4 }, { 33658, 10, -4 }, { 41576, 10, -4 }, { 10614, 10, -4 }, { -1811, 10, -3 }, { 12906, 10, -4 }, { 4283, 10, -4 }, { 26993, 10, -4 }, { 23873, 10, -4 }, { 33138, 10, -4 }, { 2055, 10, -4 }, { -9459, 10, -4 }, { -7979, 10, -4 }, { -2217, 10, -3 }, { 11229, 10, -4 }, { -32948, 10, -4 }, { -30434, 10, -4 }, { 4831, 10, -4 }, { -45939, 10, -4 }, { -41145, 10, -4 }, { 13215, 10, -4 }, { 88, 10, -2 }, { -54061, 10, -4 }, { -56465, 10, -4 }, { 25568, 10, -4 }, { 21154, 10, -4 }, { 29538, 10, -4 }, { -65266, 10, -4 }, { 28854, 10, -4 }, { 44876, 10, -4 }, { 13477, 10, -4 }, { 2362, 10, -4 }, { -5467, 10, -4 }, { 33469, 10, -4 }, { 26645, 10, -4 }, { 23047, 10, -4 }, { 28525, 10, -4 }, { 42784, 10, -4 }, { 35136, 10, -4 }, { -1595, 10, -4 }, { 7739, 10, -4 }, { -2378, 10, -3 }, { 5706, 10, -4 }, { 21876, 10, -4 }, { 9085, 10, -4 }, { -4793, 10, -3 }, { -394, 10, -2 }, { 9611, 10, -4 }, { 237, 10, -3 }, { -66451, 10, -4 }, { 23575, 10, -4 }, { -69389, 10, -4 }, { -61845, 10, -4 }, { -73306, 10, -4 }, { 36564, 10, -4 }, { 19793, 10, -4 }, { 2753, 10, -3 }, { 54769, 10, -4 }, { 45706, 10, -4 }, { 3793, 10, -3 } }, y { { -4972, 10, -3 }, { 14259, 10, -4 }, { 341, 10, -2 }, { -16604, 10, -4 }, { 14928, 10, -4 }, { -37162, 10, -4 }, { -29349, 10, -4 }, { -39412, 10, -4 }, { -18763, 10, -4 }, { -26213, 10, -4 }, { -9042, 10, -4 }, { -2536, 10, -4 }, { 8845, 10, -4 }, { -8015, 10, -4 }, { -54977, 10, -4 }, { -2028, 10, -4 }, { 9589, 10, -4 }, { 15343, 10, -4 }, { -7329, 10, -4 }, { 15532, 10, -4 }, { 11653, 10, -4 }, { 25308, 10, -4 }, { 10263, 10, -4 }, { -1181, 10, -4 }, { 1793, 10, -3 }, { 31584, 10, -4 }, { 27895, 10, -4 }, { 16933, 10, -4 }, { 3992, 10, -4 }, { 44177, 10, -4 }, { -31217, 10, -4 }, { -35542, 10, -4 }, { -27746, 10, -4 }, { -44037, 10, -4 }, { -46449, 10, -4 }, { -24364, 10, -4 }, { -9108, 10, -4 }, { -2808, 10, -3 }, { -19934, 10, -4 }, { -15394, 10, -4 }, { -1123, 10, -4 }, { -16989, 10, -4 }, { -64229, 10, -4 }, { -57431, 10, -4 }, { -4803, 10, -3 }, { -16283, 10, -4 }, { 2452, 10, -3 }, { 3868, 10, -4 }, { 28293, 10, -4 }, { -54, 10, -2 }, { 3923, 10, -3 }, { 2503, 10, -3 }, { 21092, 10, -4 }, { 9857, 10, -4 }, { 2319, 10, -4 }, { 7103, 10, -4 }, { -5495, 10, -4 }, { 48033, 10, -4 }, { 40046, 10, -4 }, { 52632, 10, -4 } }, z { { -6492, 10, -4 }, { -19948, 10, -4 }, { -217, 10, -3 }, { 9882, 10, -4 }, { -2424, 10, -4 }, { -3692, 10, -4 }, { 6265, 10, -4 }, { 174, 10, -3 }, { 15848, 10, -4 }, { 6216, 10, -4 }, { 1902, 10, -3 }, { 11825, 10, -4 }, { 4159, 10, -4 }, { 12785, 10, -4 }, { -18925, 10, -4 }, { 6124, 10, -4 }, { -1474, 10, -4 }, { 2504, 10, -4 }, { 6895, 10, -4 }, { -809, 10, -3 }, { -8015, 10, -4 }, { 1142, 10, -3 }, { -7324, 10, -4 }, { 176, 10, -4 }, { -962, 10, -3 }, { 9816, 10, -4 }, { -703, 10, -4 }, { -14563, 10, -4 }, { -28607, 10, -4 }, { 737, 10, -3 }, { -12926, 10, -4 }, { 15138, 10, -4 }, { 1517, 10, -4 }, { -5782, 10, -4 }, { 10157, 10, -4 }, { 25255, 10, -4 }, { 18188, 10, -4 }, { 1107, 10, -3 }, { -2558, 10, -4 }, { 27215, 10, -4 }, { 24076, 10, -4 }, { 18728, 10, -4 }, { -20813, 10, -4 }, { -18703, 10, -4 }, { -27108, 10, -4 }, { 12742, 10, -4 }, { -1399, 10, -3 }, { -14668, 10, -4 }, { 19669, 10, -4 }, { 894, 10, -4 }, { 17117, 10, -4 }, { -846, 10, -3 }, { -24101, 10, -4 }, { -16857, 10, -4 }, { -36201, 10, -4 }, { -33917, 10, -4 }, { -23293, 10, -4 }, { 4692, 10, -4 }, { 17481, 10, -4 }, { 6876, 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 "0437D0D000000001" }, { 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 { 1039821, 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 { 45709, 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 { "10721379 63 18340771416843618129", "11488393 25 18335717022009978419", "11582403 64 17056366111251591792", "11763715 3 17202196318649799451", "12156800 1 16628250359961289366", "12160290 23 17398987214536445290", "12422481 6 17823396323420199808", "131258 43 17912097057854796078", "13540713 4 18040437677545278401", "140371 6 18267585697995044947", "15420108 30 18120633967741035184", "15475509 8 17548132230798120745", "15664445 248 18198628722494785926", "15927050 60 18195805400500178314", "17909252 39 18337954468026830393", "1813 80 17979067189883519643", "20642791 13 17906161854810272050", "21033648 29 18051966210596090665", "21120745 212 17476935558358853326", "21304303 282 17837190933820254470", "21344244 181 17985290674393755415", "21857420 4 17832978356470125524", "22182313 1 17604449461048358891", "22393880 68 18339930415107643503", "23419403 2 17533467111740720004", "23559900 14 18263353703852189651", "255183 313 17547310237822813323", "3298306 158 18334863865131160626", "38695281 34 18339355374573403034", "4017518 198 18341334492152671598", "44802255 64 16739229553521429462", "46194498 28 18115865205696992327", "495365 180 18410847797907051768", "5265222 85 17755033217934010260", "57527585 103 16742047365299757922", "6443956 14 18192989327144445698", "6669772 16 18270684293808521092" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 58982, 10, -2 }, { 1004, 10, -2 }, { 655, 10, -2 }, { 181, 10, -2 }, { 1764, 10, -2 }, { 633, 10, -2 }, { -86, 10, -2 }, { -674, 10, -2 }, { -312, 10, -2 }, { -1114, 10, -2 }, { -136, 10, -2 }, { -107, 10, -2 }, { 37, 10, -2 }, { 105, 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 { 1274465, 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 { 3252, 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, 112, 76, 18, 40, 137, 96, 87, 114, 106, 127, 136, 8, 135, 89, 119, 62, 69, 120, 109, 116, 98, 24, 72, 129, 3, 113, 84, 92, 78, 66, 56, 108, 41, 31, 46, 83, 128, 4, 23, 6, 30, 133, 55, 81, 97, 132, 131, 10, 88, 122, 65, 25, 54, 121, 118, 75, 26, 48, 42, 70, 117, 111, 67, 71, 82, 94, 35, 103, 130, 44, 79, 5, 95, 33, 17, 86, 34, 134, 59, 61, 51, 125, 45, 85, 43, 57, 2, 21, 126, 60, 90, 12, 13, 64, 110, 107, 77, 19, 16, 22, 49, 105, 28, 14, 27, 32, 80, 9, 11, 47, 36, 68, 50, 39, 100, 99, 53, 124, 63, 58, 101, 29, 93, 7, 20, 123, 104, 38, 52, 73, 115, 74, 15, 37, 91, 102 } } } } }, 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 { "33", "1 -0.56", "11 0.41", "12 -0.14", "13 0.31", "14 -0.15", "15 0.28", "17 0.31", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.14", "24 -0.15", "25 0.08", "26 -0.15", "27 0.08", "28 0.14", "29 0.28", "3 -0.36", "30 0.28", "4 -0.81", "42 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.62", "50 0.15", "51 0.15", "6 0.28", "7 0.27", "9 0.27" } }, { 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 { 72, 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 3 acceptor", "1 4 cation", "1 5 acceptor", "6 16 17 19 20 23 24 rings", "6 18 21 22 25 26 27 rings", "6 4 6 7 8 9 10 rings", "6 5 12 13 14 16 17 rings" } } }, count { heavy-atom 30, 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 } } }