PC-Compounds ::= { { id { id cid 2472065 }, 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 }, element { f, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 25, 25, 26, 26, 27 }, aid2 { 16, 18, 22, 15, 22, 24, 8, 9, 12, 24, 27, 42, 10, 13, 11, 14, 11, 15, 28, 16, 17, 29, 30, 31, 32, 33, 34, 18, 19, 20, 35, 36, 37, 21, 38, 21, 39, 40, 23, 24, 25, 26, 41, 27, 43, 44 }, order { single, single, single, double, double, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { -45181, 10, -4 }, { 28259, 10, -4 }, { 6998, 10, -4 }, { 38967, 10, -4 }, { 41921, 10, -4 }, { -31543, 10, -4 }, { 64167, 10, -4 }, { -20397, 10, -4 }, { -27765, 10, -4 }, { -9695, 10, -4 }, { -13999, 10, -4 }, { -44752, 10, -4 }, { -21218, 10, -4 }, { -37506, 10, -4 }, { 4286, 10, -4 }, { -51297, 10, -4 }, { -51087, 10, -4 }, { 15493, 10, -4 }, { -64477, 10, -4 }, { -64266, 10, -4 }, { -7096, 10, -3 }, { 38983, 10, -4 }, { 51191, 10, -4 }, { 51817, 10, -4 }, { 62201, 10, -4 }, { 74632, 10, -4 }, { 75229, 10, -4 }, { -8032, 10, -4 }, { -16214, 10, -4 }, { -3141, 10, -3 }, { -16276, 10, -4 }, { -43822, 10, -4 }, { -32367, 10, -4 }, { -43925, 10, -4 }, { -45979, 10, -4 }, { 144, 10, -2 }, { 14776, 10, -4 }, { -69687, 10, -4 }, { -69315, 10, -4 }, { -81221, 10, -4 }, { 62274, 10, -4 }, { 65179, 10, -4 }, { 83294, 10, -4 }, { 84262, 10, -4 } }, y { { -5253, 10, -4 }, { 304, 10, -3 }, { -12458, 10, -4 }, { 2325, 10, -3 }, { -17034, 10, -4 }, { 3608, 10, -4 }, { -1735, 10, -3 }, { -4248, 10, -4 }, { 16564, 10, -4 }, { 3934, 10, -4 }, { 16983, 10, -4 }, { -898, 10, -4 }, { -18795, 10, -4 }, { 27524, 10, -4 }, { -636, 10, -4 }, { -5259, 10, -4 }, { -907, 10, -4 }, { 9466, 10, -4 }, { -9732, 10, -4 }, { -5378, 10, -4 }, { -9791, 10, -4 }, { 11203, 10, -4 }, { 3175, 10, -4 }, { -11247, 10, -4 }, { 9174, 10, -4 }, { 1969, 10, -4 }, { -10904, 10, -4 }, { 25848, 10, -4 }, { -21204, 10, -4 }, { -22666, 10, -4 }, { -24387, 10, -4 }, { 28812, 10, -4 }, { 37032, 10, -4 }, { 25593, 10, -4 }, { 2509, 10, -4 }, { 14062, 10, -4 }, { 17015, 10, -4 }, { -13167, 10, -4 }, { -5424, 10, -4 }, { -13273, 10, -4 }, { 1958, 10, -3 }, { -27128, 10, -4 }, { 717, 10, -3 }, { -16815, 10, -4 } }, z { { 21347, 10, -4 }, { -508, 10, -4 }, { -3807, 10, -4 }, { 3072, 10, -4 }, { 8451, 10, -4 }, { -1102, 10, -4 }, { 2381, 10, -4 }, { -2468, 10, -4 }, { 1293, 10, -4 }, { -909, 10, -4 }, { 1449, 10, -4 }, { -2009, 10, -4 }, { -5123, 10, -4 }, { 325, 10, -3 }, { -1654, 10, -4 }, { 9414, 10, -4 }, { -14349, 10, -4 }, { 267, 10, -4 }, { 8477, 10, -4 }, { -15286, 10, -4 }, { -3872, 10, -4 }, { 1082, 10, -4 }, { 23, 10, -4 }, { 4031, 10, -4 }, { -4771, 10, -4 }, { -6123, 10, -4 }, { -2552, 10, -4 }, { 3104, 10, -4 }, { -14565, 10, -4 }, { -5862, 10, -4 }, { 2895, 10, -4 }, { -5598, 10, -4 }, { 5029, 10, -4 }, { 11905, 10, -4 }, { -23315, 10, -4 }, { 10151, 10, -4 }, { -764, 10, -3 }, { 17364, 10, -4 }, { -24901, 10, -4 }, { -4601, 10, -4 }, { -7862, 10, -4 }, { 4936, 10, -4 }, { -10035, 10, -4 }, { -334, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0025B88100000001" }, { 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 { 81285, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 40597, 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 { "10299344 5 18059859471495427166", "11315181 36 17967255304138741053", "11524674 6 15913326922733993415", "12166972 35 18413389856306812776", "12236239 1 18259984859805697044", "12616971 3 13326561982394562120", "12760667 363 18343301474798292417", "13073987 5 18410854322668983152", "13533116 47 18409443674814667490", "13685833 64 18410857659810826336", "13782708 43 18131911567874820692", "13862211 1 18343862234154784549", "14251764 18 18131071550092869676", "14341114 176 18409731785605469060", "14849402 71 16558458816406874016", "14856354 85 15913326927440312789", "15183329 4 18342174466869073622", "15419008 47 17458617926109891325", "15716309 27 18202847655994884941", "1577012 14 18335140843699547200", "15849732 13 17530684329072728870", "17093844 174 9439396926560841133", "17844677 252 18411423907883036264", "18927931 339 18411705383275802919", "2026 5 17487912103826449646", "21150785 3 16515405170477371862", "21236236 1 18341049636641495049", "21267235 1 18411985766798206596", "21315759 40 17632297895150132895", "23522609 53 17986139450057647848", "23559900 14 18337103591776407304", "23569917 315 18201161061267954239", "23576562 1 14346662521189916494", "3004659 81 18335134302532745208", "3383291 50 18412259545199538554", "3545911 37 18334011718018654910", "4325135 7 18060699489873354055", "5104073 3 18339921524035179056", "54039377 194 18266178341415506158", "5969126 39 18341607110654201477", "59755656 215 18187362117186938886", "9996256 80 18272653441323173038" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 51493, 10, -2 }, { 2225, 10, -2 }, { 198, 10, -2 }, { 104, 10, -2 }, { 1839, 10, -2 }, { 81, 10, -2 }, { 9, 10, -2 }, { -685, 10, -2 }, { -175, 10, -2 }, { 19, 10, -2 }, { 21, 10, -2 }, { -163, 10, -2 }, { -22, 10, -2 }, { -48, 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 { 1126067, 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 { 2807, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 240, 241, 246, 72, 68, 45, 97, 224, 182, 244, 142, 24, 202, 237, 135, 3, 230, 215, 52, 96, 27, 208, 51, 176, 263, 260, 210, 165, 38, 15, 42, 248, 94, 130, 236, 58, 155, 262, 113, 47, 138, 23, 195, 91, 139, 2, 90, 147, 158, 173, 209, 126, 229, 28, 33, 234, 141, 79, 197, 192, 164, 178, 21, 222, 92, 132, 128, 87, 123, 207, 170, 198, 206, 98, 69, 191, 73, 20, 78, 258, 148, 134, 157, 129, 36, 161, 211, 22, 82, 108, 107, 257, 225, 37, 120, 159, 223, 160, 101, 53, 168, 175, 83, 252, 40, 212, 189, 154, 74, 103, 81, 19, 64, 144, 117, 49, 250, 259, 169, 35, 232, 57, 115, 256, 214, 76, 122, 162, 12, 86, 151, 220, 54, 39, 25, 106, 110, 217, 149, 233, 184, 61, 200, 63, 249, 26, 31, 131, 56, 253, 221, 183, 44, 105, 245, 112, 152, 34, 93, 65, 67, 243, 88, 14, 235, 11, 84, 55, 179, 85, 95, 29, 264, 116, 150, 265, 216, 43, 119, 203, 102, 18, 227, 231, 140, 174, 167, 171, 185, 75, 205, 193, 177, 247, 156, 89, 254, 109, 17, 118, 104, 59, 238, 100, 213, 66, 6, 50, 77, 255, 121, 13, 99, 226, 239, 60, 219, 125, 143, 16, 62, 10, 80, 166, 111, 7, 187, 188, 32, 46, 145, 71, 204, 251, 181, 218, 127, 180, 124, 228, 190, 70, 8, 114, 194, 261, 41, 172, 199, 48, 4, 146, 163, 133, 242, 201, 30, 153, 9, 196, 5, 137, 136, 186 } } } } }, 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 -0.19", "10 -0.09", "11 -0.15", "12 -0.02", "13 0.18", "14 0.18", "15 0.6", "16 0.19", "17 -0.15", "18 0.34", "19 -0.15", "2 -0.43", "20 -0.15", "21 -0.15", "22 0.71", "23 0.03", "24 0.62", "25 -0.15", "26 -0.15", "27 -0.04", "28 0.15", "3 -0.57", "35 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.37", "43 0.15", "44 0.15", "5 -0.57", "6 0.33", "7 -0.54", "8 -0.33", "9 -0.33" } }, { 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 { 6, 10, 0 } }, { 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 { "8", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 7 donor", "5 6 8 9 10 11 rings", "6 12 16 17 19 20 21 rings", "6 7 23 24 25 26 27 rings" } } }, count { heavy-atom 27, 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 6 } } }