PC-Compounds ::= { { id { id cid 60186986 }, 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 }, element { f, f, o, o, 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, 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, 2, 3, 3, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 24, 24, 26, 26, 27, 27, 28, 28, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 36, 36, 36, 37, 37, 38, 38, 39, 40, 40, 41 }, aid2 { 35, 39, 22, 59, 23, 25, 29, 36, 12, 17, 23, 18, 19, 25, 16, 21, 53, 25, 32, 60, 12, 13, 14, 15, 42, 43, 16, 20, 18, 44, 45, 19, 46, 47, 17, 22, 48, 49, 50, 51, 52, 21, 24, 26, 54, 55, 28, 27, 56, 29, 57, 29, 58, 30, 31, 33, 61, 34, 62, 37, 38, 35, 63, 35, 64, 65, 66, 67, 39, 68, 40, 69, 41, 41, 70, 71 }, order { 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 17, above 7, top 22, bottom 16, below 48, 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, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71 }, conformers { { x { { 51961, 10, -4 }, { 74462, 10, -4 }, { -38513, 10, -4 }, { -6788, 10, -4 }, { 27854, 10, -4 }, { -78635, 10, -4 }, { -10734, 10, -4 }, { 10412, 10, -4 }, { -46622, 10, -4 }, { 32655, 10, -4 }, { -13511, 10, -4 }, { -5634, 10, -4 }, { -28343, 10, -4 }, { -9245, 10, -4 }, { -9751, 10, -4 }, { -32964, 10, -4 }, { -24905, 10, -4 }, { 341, 10, -4 }, { 5199, 10, -4 }, { -39886, 10, -4 }, { -51126, 10, -4 }, { -26301, 10, -4 }, { -2791, 10, -4 }, { -42011, 10, -4 }, { 24096, 10, -4 }, { -64243, 10, -4 }, { -55071, 10, -4 }, { 11572, 10, -4 }, { -66016, 10, -4 }, { 16332, 10, -4 }, { 20458, 10, -4 }, { 4679, 10, -3 }, { 29975, 10, -4 }, { 34102, 10, -4 }, { 3886, 10, -3 }, { -89428, 10, -4 }, { 53805, 10, -4 }, { 53692, 10, -4 }, { 67721, 10, -4 }, { 67607, 10, -4 }, { 74623, 10, -4 }, { 5026, 10, -4 }, { -6581, 10, -4 }, { -17953, 10, -4 }, { -4581, 10, -4 }, { -12535, 10, -4 }, { -15358, 10, -4 }, { -28406, 10, -4 }, { -5114, 10, -4 }, { 4975, 10, -4 }, { 10704, 10, -4 }, { 7075, 10, -4 }, { -52568, 10, -4 }, { -18221, 10, -4 }, { -26191, 10, -4 }, { -33683, 10, -4 }, { -7233, 10, -3 }, { -56589, 10, -4 }, { -39198, 10, -4 }, { 28664, 10, -4 }, { 9535, 10, -4 }, { 16853, 10, -4 }, { 33687, 10, -4 }, { 41024, 10, -4 }, { -98709, 10, -4 }, { -89514, 10, -4 }, { -89471, 10, -4 }, { 48555, 10, -4 }, { 49077, 10, -4 }, { 72996, 10, -4 }, { 85457, 10, -4 } }, y { { -20482, 10, -4 }, { 17099, 10, -4 }, { -3736, 10, -3 }, { -41421, 10, -4 }, { 16911, 10, -4 }, { 2508, 10, -3 }, { -20761, 10, -4 }, { 19187, 10, -4 }, { -11229, 10, -4 }, { 18219, 10, -4 }, { 4641, 10, -4 }, { -778, 10, -3 }, { 1491, 10, -4 }, { 7314, 10, -4 }, { 1683, 10, -3 }, { -11444, 10, -4 }, { -23934, 10, -4 }, { 19144, 10, -4 }, { 20164, 10, -4 }, { 9838, 10, -4 }, { 1601, 10, -4 }, { -30231, 10, -4 }, { -30579, 10, -4 }, { 23543, 10, -4 }, { 17997, 10, -4 }, { 6406, 10, -4 }, { 28488, 10, -4 }, { -27924, 10, -4 }, { 20034, 10, -4 }, { -21635, 10, -4 }, { -31699, 10, -4 }, { 17243, 10, -4 }, { -19118, 10, -4 }, { -29183, 10, -4 }, { -22892, 10, -4 }, { 15905, 10, -4 }, { 17659, 10, -4 }, { 15881, 10, -4 }, { 16711, 10, -4 }, { 14935, 10, -4 }, { 15351, 10, -4 }, { -6751, 10, -4 }, { -8237, 10, -4 }, { 9293, 10, -4 }, { -1623, 10, -4 }, { 15112, 10, -4 }, { 25699, 10, -4 }, { -31081, 10, -4 }, { 28638, 10, -4 }, { 18827, 10, -4 }, { 13279, 10, -4 }, { 30339, 10, -4 }, { -19334, 10, -4 }, { -37386, 10, -4 }, { -22739, 10, -4 }, { 30363, 10, -4 }, { -707, 10, -4 }, { 39064, 10, -4 }, { -41311, 10, -4 }, { 19558, 10, -4 }, { -18757, 10, -4 }, { -36598, 10, -4 }, { -1423, 10, -3 }, { -32113, 10, -4 }, { 21619, 10, -4 }, { 11525, 10, -4 }, { 8284, 10, -4 }, { 18712, 10, -4 }, { 1545, 10, -3 }, { 13865, 10, -4 }, { 1461, 10, -3 } }, z { { -9852, 10, -4 }, { 26999, 10, -4 }, { 19248, 10, -4 }, { -8292, 10, -4 }, { -1934, 10, -3 }, { -2868, 10, -4 }, { 2028, 10, -4 }, { -4307, 10, -4 }, { 3613, 10, -4 }, { 3381, 10, -4 }, { 1418, 10, -4 }, { 7011, 10, -4 }, { 1995, 10, -4 }, { -1335, 10, -3 }, { 10275, 10, -4 }, { 363, 10, -3 }, { 4922, 10, -4 }, { -14884, 10, -4 }, { 941, 10, -3 }, { 324, 10, -4 }, { 158, 10, -3 }, { 18782, 10, -4 }, { -4078, 10, -4 }, { -2336, 10, -4 }, { -765, 10, -3 }, { 615, 10, -4 }, { -3339, 10, -4 }, { -559, 10, -3 }, { -1836, 10, -4 }, { -17096, 10, -4 }, { 4478, 10, -4 }, { 3377, 10, -4 }, { -18531, 10, -4 }, { 3041, 10, -4 }, { -8463, 10, -4 }, { -1228, 10, -4 }, { 15427, 10, -4 }, { -8668, 10, -4 }, { 15431, 10, -4 }, { -8663, 10, -4 }, { 3385, 10, -4 }, { 4921, 10, -4 }, { 17946, 10, -4 }, { -19733, 10, -4 }, { -17598, 10, -4 }, { 20752, 10, -4 }, { 7158, 10, -4 }, { -2642, 10, -4 }, { -14266, 10, -4 }, { -24796, 10, -4 }, { 15898, 10, -4 }, { 13013, 10, -4 }, { 467, 10, -3 }, { 20659, 10, -4 }, { 26777, 10, -4 }, { -3732, 10, -4 }, { 1744, 10, -4 }, { -5359, 10, -4 }, { 28106, 10, -4 }, { 12602, 10, -4 }, { -25067, 10, -4 }, { 13486, 10, -4 }, { -2749, 10, -3 }, { 10879, 10, -4 }, { -2284, 10, -4 }, { 8811, 10, -4 }, { -9095, 10, -4 }, { 24886, 10, -4 }, { -1842, 10, -3 }, { -18034, 10, -4 }, { 3392, 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 "0396616A00000001" }, { 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 { 1240907, 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 { 71226, 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 { "10006869 2 18342453704468639998", "10290309 65 18340783605966942782", "10305334 12 17749380503130573474", "10675989 125 17978511927790059449", "10864689 126 18341903970139923822", "11112241 14 17488735817584794688", "11135609 187 18341331098717479897", "11513181 2 18202568379973703622", "11524674 6 18201717400891023340", "12144603 126 17676489488998054724", "12422481 6 18338512049861897234", "12522641 33 18410572872824123581", "12925494 130 18409729577422456538", "13811026 1 18410293601101721415", "14725015 67 18117838790134900558", "15082195 135 18059016051582906998", "15351339 4 18271241600207188297", "15439362 3 18336545998406670757", "15927050 60 18342733061182760430", "16112460 7 18270695147201824321", "20511986 3 18273491273510213095", "20554085 129 18059845178044882696", "20642791 35 18338519625256013399", "23559900 14 18339361868912146345", "27425 322 17313396667806262717", "3298306 158 18270966846405297988", "3411729 13 18410290290014245608", "354706 109 18411407410971512546", "3633792 109 18269557148435476777", "4017518 198 18272096006904728958", "4093350 32 17846219912542605575", "4144715 1 18261406571707699706", "4403749 210 17843392141252796048", "5085150 59 18412822512479813712", "5265222 85 18050015690538567628", "6669772 16 18261106336181217491" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 78581, 10, -2 }, { 1914, 10, -2 }, { 481, 10, -2 }, { 157, 10, -2 }, { 554, 10, -2 }, { 427, 10, -2 }, { 27, 10, -2 }, { -1809, 10, -2 }, { 337, 10, -2 }, { -15, 10, -2 }, { 3, 10, -1 }, { -214, 10, -2 }, { 17, 10, -2 }, { 315, 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 { 1732735, 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 { 4234, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 120, 51, 105, 59, 58, 72, 124, 37, 127, 116, 21, 128, 57, 28, 126, 50, 139, 123, 34, 144, 18, 5, 73, 125, 136, 62, 98, 112, 90, 104, 71, 56, 81, 24, 115, 114, 45, 86, 40, 117, 101, 93, 69, 60, 97, 13, 54, 108, 70, 141, 39, 94, 74, 68, 55, 48, 134, 82, 130, 46, 96, 88, 14, 107, 110, 61, 38, 83, 41, 100, 77, 25, 6, 75, 85, 63, 64, 147, 121, 12, 3, 36, 133, 80, 132, 17, 137, 11, 4, 9, 22, 27, 87, 30, 118, 67, 31, 135, 20, 99, 142, 131, 109, 47, 91, 53, 32, 43, 89, 146, 106, 76, 95, 65, 78, 42, 35, 8, 119, 111, 145, 26, 79, 19, 66, 103, 140, 129, 23, 33, 29, 44, 10, 84, 15, 49, 102, 16, 7, 138, 122, 52, 92, 2, 113, 143 } } } } }, 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 { "52", "1 -0.19", "10 -0.55", "11 0.18", "12 0.3", "13 -0.18", "16 -0.33", "17 0.48", "18 0.3", "19 0.3", "2 -0.19", "21 -0.15", "22 0.28", "23 0.54", "24 -0.15", "25 0.69", "26 -0.15", "27 -0.15", "28 0.09", "29 0.08", "3 -0.68", "30 -0.15", "31 -0.15", "32 0.12", "33 -0.15", "34 -0.15", "35 0.19", "36 0.28", "37 -0.15", "38 -0.15", "39 0.19", "4 -0.57", "40 -0.15", "41 -0.15", "5 -0.57", "53 0.27", "56 0.15", "57 0.15", "58 0.15", "59 0.4", "6 -0.36", "60 0.37", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "68 0.15", "69 0.15", "7 -0.66", "70 0.15", "71 0.15", "8 -0.66", "9 0.03" } }, { 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 { 86, 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 10 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 9 cation", "1 9 donor", "5 9 13 16 20 21 rings", "6 20 21 24 26 27 29 rings", "6 28 30 31 33 34 35 rings", "6 32 37 38 39 40 41 rings", "6 7 11 12 13 16 17 rings", "6 8 11 14 15 18 19 rings" } } }, count { heavy-atom 41, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }