PC-Compounds ::= { { id { id cid 70246539 }, 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, 75, 76 }, element { 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, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 23, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 31, 31, 31, 32, 32, 33, 33, 34, 35, 35, 35, 36, 36, 36 }, aid2 { 30, 36, 11, 12, 13, 8, 14, 46, 15, 16, 22, 19, 20, 25, 14, 22, 22, 23, 9, 10, 37, 11, 38, 39, 12, 40, 41, 42, 43, 44, 45, 18, 47, 48, 21, 17, 49, 50, 19, 51, 52, 20, 53, 54, 26, 27, 55, 56, 57, 58, 23, 24, 28, 30, 59, 60, 61, 62, 32, 63, 33, 64, 29, 65, 30, 31, 35, 66, 67, 34, 68, 34, 69, 70, 71, 72, 73, 74, 75, 76 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, 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, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, 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, 75, 76 }, conformers { { x { { -22307, 10, -4 }, { 3783, 10, -3 }, { 1547, 10, -4 }, { -29997, 10, -4 }, { -21173, 10, -4 }, { -14255, 10, -4 }, { -35746, 10, -4 }, { 11122, 10, -4 }, { 18139, 10, -4 }, { 21384, 10, -4 }, { 28047, 10, -4 }, { 31186, 10, -4 }, { 47548, 10, -4 }, { -11255, 10, -4 }, { -43162, 10, -4 }, { -20933, 10, -4 }, { -4427, 10, -3 }, { 58227, 10, -4 }, { -13452, 10, -4 }, { -33548, 10, -4 }, { -19915, 10, -4 }, { -26482, 10, -4 }, { -32425, 10, -4 }, { -16551, 10, -4 }, { -12738, 10, -4 }, { 69908, 10, -4 }, { 56441, 10, -4 }, { -41363, 10, -4 }, { -38093, 10, -4 }, { -25672, 10, -4 }, { -48086, 10, -4 }, { 79804, 10, -4 }, { 66337, 10, -4 }, { 78017, 10, -4 }, { -44759, 10, -4 }, { -9353, 10, -4 }, { 5903, 10, -4 }, { 10926, 10, -4 }, { 23613, 10, -4 }, { 27062, 10, -4 }, { 16327, 10, -4 }, { 32967, 10, -4 }, { 22617, 10, -4 }, { 26018, 10, -4 }, { 38671, 10, -4 }, { 5603, 10, -4 }, { 5265, 10, -3 }, { 42731, 10, -4 }, { -50724, 10, -4 }, { -45758, 10, -4 }, { -13611, 10, -4 }, { -2642, 10, -3 }, { -54104, 10, -4 }, { -4437, 10, -3 }, { -443, 10, -3 }, { -10084, 10, -4 }, { -3153, 10, -3 }, { -37898, 10, -4 }, { -6893, 10, -4 }, { -3758, 10, -4 }, { -1805, 10, -3 }, { -9616, 10, -4 }, { 71418, 10, -4 }, { 47483, 10, -4 }, { -51106, 10, -4 }, { -48687, 10, -4 }, { -58132, 10, -4 }, { 88898, 10, -4 }, { 64965, 10, -4 }, { 85726, 10, -4 }, { -35089, 10, -4 }, { -52409, 10, -4 }, { -4439, 10, -3 }, { -8373, 10, -4 }, { -8277, 10, -4 }, { -1407, 10, -4 } }, y { { 50171, 10, -4 }, { 6434, 10, -4 }, { 8436, 10, -4 }, { -253, 10, -2 }, { -5389, 10, -3 }, { -8553, 10, -4 }, { -3401, 10, -4 }, { -1031, 10, -4 }, { -8487, 10, -4 }, { 6231, 10, -4 }, { 414, 10, -4 }, { 14609, 10, -4 }, { 14445, 10, -4 }, { 4548, 10, -4 }, { -29573, 10, -4 }, { -35166, 10, -4 }, { -44485, 10, -4 }, { 5892, 10, -4 }, { -4275, 10, -3 }, { -49719, 10, -4 }, { 14211, 10, -4 }, { -11776, 10, -4 }, { 9611, 10, -4 }, { 2784, 10, -3 }, { -61479, 10, -4 }, { 3017, 10, -4 }, { 844, 10, -4 }, { 18991, 10, -4 }, { 32562, 10, -4 }, { 36995, 10, -4 }, { 42159, 10, -4 }, { -4906, 10, -4 }, { -7078, 10, -4 }, { -9953, 10, -4 }, { 46334, 10, -4 }, { 53801, 10, -4 }, { -8236, 10, -4 }, { -12689, 10, -4 }, { -1701, 10, -3 }, { -1197, 10, -4 }, { 12695, 10, -4 }, { -6081, 10, -4 }, { 8109, 10, -4 }, { 2316, 10, -3 }, { 187, 10, -2 }, { 16504, 10, -4 }, { 21482, 10, -4 }, { 20795, 10, -4 }, { -2696, 10, -3 }, { -24191, 10, -4 }, { -30481, 10, -4 }, { -42073, 10, -4 }, { -46114, 10, -4 }, { -50446, 10, -4 }, { -46923, 10, -4 }, { -3586, 10, -3 }, { -42415, 10, -4 }, { -58537, 10, -4 }, { 31024, 10, -4 }, { -65195, 10, -4 }, { -70309, 10, -4 }, { -55433, 10, -4 }, { 6866, 10, -4 }, { 3131, 10, -4 }, { 15606, 10, -4 }, { 51042, 10, -4 }, { 37751, 10, -4 }, { -7148, 10, -4 }, { -10976, 10, -4 }, { -16115, 10, -4 }, { 5143, 10, -3 }, { 53185, 10, -4 }, { 37639, 10, -4 }, { 64627, 10, -4 }, { 51834, 10, -4 }, { 49165, 10, -4 } }, z { { 264, 10, -3 }, { -9203, 10, -4 }, { -13601, 10, -4 }, { -5822, 10, -4 }, { 502, 10, -3 }, { -9719, 10, -4 }, { -112, 10, -4 }, { -18989, 10, -4 }, { -7618, 10, -4 }, { -2771, 10, -3 }, { -48, 10, -4 }, { -19437, 10, -4 }, { -1764, 10, -4 }, { -8932, 10, -4 }, { -1063, 10, -4 }, { -11655, 10, -4 }, { 2148, 10, -4 }, { 4522, 10, -4 }, { -67, 10, -3 }, { 11774, 10, -4 }, { -3892, 10, -4 }, { -52, 10, -2 }, { 53, 10, -3 }, { -317, 10, -3 }, { 14316, 10, -4 }, { -2538, 10, -4 }, { 17401, 10, -4 }, { 564, 10, -3 }, { 6391, 10, -4 }, { 1983, 10, -4 }, { 11962, 10, -4 }, { 3282, 10, -4 }, { 23223, 10, -4 }, { 16162, 10, -4 }, { 26256, 10, -4 }, { -2112, 10, -4 }, { -25413, 10, -4 }, { -515, 10, -4 }, { -11865, 10, -4 }, { -33469, 10, -4 }, { -34987, 10, -4 }, { 7246, 10, -4 }, { 559, 10, -3 }, { -14896, 10, -4 }, { -26338, 10, -4 }, { -9003, 10, -4 }, { -8494, 10, -4 }, { 5801, 10, -4 }, { -8565, 10, -4 }, { 8147, 10, -4 }, { -18348, 10, -4 }, { -18182, 10, -4 }, { 6756, 10, -4 }, { -7062, 10, -4 }, { -533, 10, -3 }, { 7189, 10, -4 }, { 19715, 10, -4 }, { 16666, 10, -4 }, { -6847, 10, -4 }, { 9252, 10, -4 }, { 18042, 10, -4 }, { 22909, 10, -4 }, { -12589, 10, -4 }, { 23112, 10, -4 }, { 914, 10, -3 }, { 5551, 10, -4 }, { 11793, 10, -4 }, { -2216, 10, -4 }, { 33267, 10, -4 }, { 20697, 10, -4 }, { 26854, 10, -4 }, { 30048, 10, -4 }, { 32909, 10, -4 }, { -782, 10, -4 }, { -12834, 10, -4 }, { 3837, 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 "042FE08B00000001" }, { 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 { 1188619, 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 { 55854, 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 { "10074138 170 18413109459387394769", "10290309 65 17906453229623854548", "10319926 262 18272371958547870996", "11059845 2 18338514136957605140", "11399510 152 18128519635529415090", "12788726 201 18047773747173394135", "12988421 55 18123748660554827941", "13008946 335 18126582115157080089", "13009979 54 18116431629978503070", "13540713 4 17774460290857065134", "13540713 5 18115040717731294420", "14844126 61 18336548304413705971", "14856354 85 18411697686784397868", "14950920 106 18337099164292892252", "15320294 125 18114747010508356660", "15324884 4 17273165468900964813", "15444296 121 18411140238900399020", "18393751 57 18267033751959566297", "21033648 29 18126861403552948556", "21133410 221 17558517362630368296", "21814621 53 17988914554157330186", "22889206 1 17545031603269629146", "22956985 138 17398948765767866381", "23522609 53 17969243212983796220", "32027 91 17759515965199960799", "3418910 222 18120937467717143604", "3504750 166 18261944164452818526", "3886686 26 18411695512882807313", "4144715 1 18342742940530492632", "4394409 98 18261099730891178269", "50080093 196 17532348934423532034", "563151 248 18187932725003395274", "6058803 2 17971210333015636260", "6679774 75 17680737859244294618", "6691757 9 18338796719619380701", "6697151 62 17622443166506642175", "6700243 42 17769411457979426668", "79837 15 18339091393183144127", "9555976 147 18412260632400400352", "9896288 288 18412827979741644531", "9981440 41 18193003621381734465" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 70511, 10, -2 }, { 1616, 10, -2 }, { 889, 10, -2 }, { 193, 10, -2 }, { 4122, 10, -2 }, { 622, 10, -2 }, { -8, 10, -2 }, { -157, 10, -2 }, { -941, 10, -2 }, { -2073, 10, -2 }, { -44, 10, -1 }, { 156, 10, -2 }, { -57, 10, -2 }, { -3, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1501881, 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 { 3868, 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, 61, 97, 73, 60, 59, 66, 93, 104, 58, 76, 91, 69, 74, 95, 41, 107, 25, 101, 19, 33, 7, 17, 54, 45, 105, 92, 106, 48, 10, 38, 35, 23, 52, 98, 29, 56, 96, 46, 99, 39, 42, 77, 43, 37, 62, 49, 67, 53, 71, 32, 30, 100, 84, 80, 65, 64, 78, 103, 5, 16, 47, 34, 87, 21, 27, 11, 20, 26, 24, 90, 15, 50, 70, 12, 89, 82, 40, 94, 88, 57, 4, 18, 14, 13, 102, 79, 83, 36, 22, 63, 9, 8, 55, 44, 86, 81, 6, 85, 75, 3, 2, 68, 51, 31, 28, 72 } } } } }, 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 { "39", "1 -0.36", "11 0.27", "12 0.27", "13 0.41", "14 0.41", "15 0.37", "16 0.37", "18 -0.14", "19 0.27", "2 -0.81", "20 0.27", "22 0.72", "23 0.31", "24 -0.15", "25 0.27", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.14", "3 -0.87", "30 0.08", "31 0.14", "32 -0.15", "33 -0.15", "34 -0.15", "36 0.28", "4 -0.84", "46 0.4", "5 -0.81", "59 0.15", "6 -0.62", "63 0.15", "64 0.15", "65 0.15", "68 0.15", "69 0.15", "7 -0.62", "70 0.15", "8 0.37" } }, { 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 { 96, 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 cation", "1 3 donor", "1 35 hydrophobe", "1 5 cation", "4 4 6 7 22 cation", "6 18 26 27 32 33 34 rings", "6 2 8 9 10 11 12 rings", "6 21 23 24 28 29 30 rings", "6 6 7 14 21 22 23 rings", "7 4 5 15 16 17 19 20 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 9 } } }