PC-Compounds ::= { { id { id cid 71501162 }, 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 }, element { o, o, o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 12, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 17, 18, 18, 18, 21, 21, 21, 22, 22, 22, 24, 25, 25, 25, 26, 26, 27, 27, 27, 28, 28, 29, 30, 31, 31, 32, 32, 33, 34, 34, 34 }, aid2 { 19, 25, 19, 20, 24, 29, 23, 30, 32, 13, 20, 22, 23, 27, 56, 11, 12, 13, 19, 11, 14, 17, 18, 35, 36, 15, 37, 38, 16, 16, 39, 40, 20, 21, 41, 42, 43, 44, 45, 46, 47, 48, 23, 49, 50, 24, 51, 52, 26, 53, 54, 55, 28, 57, 30, 58, 59, 29, 60, 61, 31, 33, 62, 33, 34, 63, 64, 65, 66 }, order { single, single, double, double, single, single, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 11, top 13, bottom 12, below 19, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 12, top 20, bottom 21, below 41, parity clockwise, 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, 62, 63, 64, 65, 66 }, conformers { { x { { -1574, 10, -3 }, { 2079, 10, -4 }, { 16597, 10, -4 }, { 56524, 10, -4 }, { -21015, 10, -4 }, { -46109, 10, -4 }, { 22497, 10, -4 }, { -28636, 10, -4 }, { 5111, 10, -4 }, { 12334, 10, -4 }, { 3533, 10, -4 }, { -912, 10, -4 }, { 19496, 10, -4 }, { 2701, 10, -3 }, { -207, 10, -4 }, { 29057, 10, -4 }, { 11076, 10, -4 }, { 7927, 10, -4 }, { -2749, 10, -4 }, { 13704, 10, -4 }, { -5022, 10, -4 }, { 35825, 10, -4 }, { -18882, 10, -4 }, { 45379, 10, -4 }, { -24344, 10, -4 }, { 45338, 10, -4 }, { -42784, 10, -4 }, { 57219, 10, -4 }, { 63675, 10, -4 }, { -48791, 10, -4 }, { -56751, 10, -4 }, { -52425, 10, -4 }, { -5911, 10, -3 }, { -50904, 10, -4 }, { -694, 10, -3 }, { 6359, 10, -4 }, { -11291, 10, -4 }, { 4559, 10, -4 }, { 31523, 10, -4 }, { 32816, 10, -4 }, { -688, 10, -3 }, { 39493, 10, -4 }, { 769, 10, -4 }, { 17526, 10, -4 }, { 1396, 10, -3 }, { -2893, 10, -4 }, { 10675, 10, -4 }, { 12776, 10, -4 }, { 1779, 10, -4 }, { -4939, 10, -4 }, { 39699, 10, -4 }, { 34926, 10, -4 }, { -26732, 10, -4 }, { -19747, 10, -4 }, { -33578, 10, -4 }, { -25871, 10, -4 }, { 37759, 10, -4 }, { -44427, 10, -4 }, { -47573, 10, -4 }, { 6065, 10, -3 }, { 72938, 10, -4 }, { -60402, 10, -4 }, { -64952, 10, -4 }, { -55358, 10, -4 }, { -55804, 10, -4 }, { -40318, 10, -4 } }, y { { -16565, 10, -4 }, { -14449, 10, -4 }, { 2649, 10, -3 }, { 5254, 10, -4 }, { 21318, 10, -4 }, { 4185, 10, -4 }, { 4555, 10, -4 }, { 28261, 10, -4 }, { -10706, 10, -4 }, { -34777, 10, -4 }, { -22424, 10, -4 }, { 1956, 10, -4 }, { -7987, 10, -4 }, { -30299, 10, -4 }, { 13609, 10, -4 }, { -17195, 10, -4 }, { -44814, 10, -4 }, { -42056, 10, -4 }, { -14082, 10, -4 }, { 15533, 10, -4 }, { 26457, 10, -4 }, { 678, 10, -3 }, { 24966, 10, -4 }, { 12575, 10, -4 }, { -19902, 10, -4 }, { 24149, 10, -4 }, { 27764, 10, -4 }, { 23924, 10, -4 }, { 12228, 10, -4 }, { 14481, 10, -4 }, { 10254, 10, -4 }, { -6736, 10, -4 }, { -3525, 10, -4 }, { -19223, 10, -4 }, { -25559, 10, -4 }, { -18754, 10, -4 }, { 64, 10, -4 }, { 4539, 10, -4 }, { -2926, 10, -3 }, { -38043, 10, -4 }, { 11606, 10, -4 }, { -15397, 10, -4 }, { -48395, 10, -4 }, { -53535, 10, -4 }, { -40247, 10, -4 }, { -43764, 10, -4 }, { -36623, 10, -4 }, { -51865, 10, -4 }, { 29313, 10, -4 }, { 34863, 10, -4 }, { -2303, 10, -4 }, { 14007, 10, -4 }, { -10865, 10, -4 }, { -27434, 10, -4 }, { -24083, 10, -4 }, { 30894, 10, -4 }, { 31845, 10, -4 }, { 29809, 10, -4 }, { 35734, 10, -4 }, { 31355, 10, -4 }, { 7659, 10, -4 }, { 16324, 10, -4 }, { -10255, 10, -4 }, { -2767, 10, -3 }, { -18396, 10, -4 }, { -2147, 10, -3 } }, z { { 8049, 10, -4 }, { 22598, 10, -4 }, { 13447, 10, -4 }, { 1573, 10, -4 }, { -21671, 10, -4 }, { -8596, 10, -4 }, { 8471, 10, -4 }, { -843, 10, -4 }, { -1143, 10, -4 }, { -808, 10, -3 }, { -11173, 10, -4 }, { -7288, 10, -4 }, { 2799, 10, -4 }, { -6781, 10, -4 }, { 251, 10, -3 }, { 281, 10, -4 }, { -19717, 10, -4 }, { 4774, 10, -4 }, { 11361, 10, -4 }, { 8497, 10, -4 }, { -4261, 10, -4 }, { 14226, 10, -4 }, { -10141, 10, -4 }, { 4198, 10, -4 }, { 18986, 10, -4 }, { -3236, 10, -4 }, { -3735, 10, -4 }, { -10924, 10, -4 }, { -7638, 10, -4 }, { -141, 10, -4 }, { 1025, 10, -3 }, { -3545, 10, -4 }, { 8041, 10, -4 }, { -11147, 10, -4 }, { -12174, 10, -4 }, { -21159, 10, -4 }, { -10281, 10, -4 }, { -1647, 10, -3 }, { -16739, 10, -4 }, { -1606, 10, -4 }, { 10999, 10, -4 }, { 2604, 10, -4 }, { -20734, 10, -4 }, { -18153, 10, -4 }, { -29253, 10, -4 }, { 4859, 10, -4 }, { 13841, 10, -4 }, { 5541, 10, -4 }, { -1239, 10, -3 }, { 279, 10, -3 }, { 18967, 10, -4 }, { 22442, 10, -4 }, { 24664, 10, -4 }, { 25461, 10, -4 }, { 14908, 10, -4 }, { 8571, 10, -4 }, { -3186, 10, -4 }, { -1437, 10, -3 }, { 2047, 10, -4 }, { -17975, 10, -4 }, { -108, 10, -2 }, { 1841, 10, -3 }, { 14153, 10, -4 }, { -5801, 10, -4 }, { -20896, 10, -4 }, { -12794, 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 "0443056A00000001" }, { 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 { 662038, 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 { 55843, 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 { "10815517 723 17984132944937917479", "10906281 52 18261969516995783963", "11136131 41 18335689504371056858", "11488393 25 18196095447614589506", "11513181 2 18341896260462956015", "13257819 37 18336560382172933412", "13402501 40 18407760331002107385", "13692115 46 18049751768718591750", "13757389 114 18052267481318947174", "1454969 45 18337106865016123909", "14787075 74 18334570248324680249", "14790565 3 18339923839260025212", "15357212 105 18051994527373572861", "15961568 22 18187085061446824181", "1601671 61 18411135878674929600", "19315958 150 18338242540838841729", "20028762 73 18200304571699749543", "21344244 181 17988939859745571942", "21365058 27 18272378602255564604", "21814621 53 15410899586668282022", "23559900 14 18051123688229753917", "25019877 29 18412546535441213524", "3737641 26 18270685251470313341", "4058900 60 18408890658973409058", "4461854 278 18196389223963873875", "46194498 28 18270684143717248503", "484989 97 18340780243360361054", "5047190 48 18412260649190379591", "5265222 85 18267309909650420988", "59755656 215 18412543206504032405", "6442390 28 18342167899600255964" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 65453, 10, -2 }, { 1254, 10, -2 }, { 502, 10, -2 }, { 157, 10, -2 }, { 347, 10, -2 }, { 392, 10, -2 }, { 12, 10, -2 }, { -821, 10, -2 }, { -113, 10, -2 }, { -165, 10, -2 }, { -173, 10, -2 }, { 29, 10, -2 }, { 54, 10, -2 }, { 64, 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 { 1403181, 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 { 3591, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 167, 15, 79, 130, 47, 157, 28, 137, 141, 81, 111, 145, 108, 139, 120, 153, 89, 99, 31, 124, 66, 154, 160, 133, 78, 165, 30, 70, 90, 112, 146, 18, 32, 86, 118, 6, 54, 73, 123, 56, 119, 69, 105, 149, 80, 143, 77, 132, 41, 91, 22, 125, 158, 53, 155, 128, 58, 76, 75, 159, 62, 88, 150, 33, 152, 27, 151, 136, 61, 50, 113, 104, 21, 156, 64, 163, 25, 26, 83, 82, 144, 59, 23, 13, 29, 44, 117, 162, 2, 169, 134, 102, 96, 5, 135, 40, 147, 51, 131, 92, 14, 17, 52, 24, 122, 164, 168, 95, 71, 57, 34, 166, 97, 42, 68, 138, 94, 45, 107, 127, 48, 148, 7, 140, 55, 84, 115, 114, 10, 100, 20, 67, 116, 65, 72, 161, 74, 109, 49, 101, 63, 9, 37, 19, 38, 36, 85, 4, 93, 46, 106, 87, 142, 16, 43, 129, 3, 126, 121, 39, 8, 60, 98, 103, 12, 35, 11, 110 } } } } }, 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 { "36", "1 -0.43", "13 -0.03", "14 0.14", "15 0.06", "16 -0.29", "19 0.66", "2 -0.57", "20 0.57", "21 0.06", "22 0.48", "23 0.57", "24 -0.04", "25 0.28", "26 -0.15", "27 0.48", "28 -0.15", "29 -0.01", "3 -0.57", "30 -0.04", "31 -0.15", "32 -0.04", "33 -0.15", "34 0.18", "4 -0.28", "42 0.15", "5 -0.57", "56 0.37", "57 0.15", "6 -0.28", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "7 -0.47", "8 -0.73", "9 0.2" } }, { 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 { 102, 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 8 donor", "3 10 17 18 hydrophobe", "5 4 24 26 28 29 rings", "5 6 30 31 32 33 rings", "6 7 9 12 13 15 20 rings", "6 9 10 11 13 14 16 rings" } } }, count { heavy-atom 34, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }