PC-Compounds ::= { { id { id cid 3392731 }, 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, 77, 78, 79, 80, 81 }, element { s, 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, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 32, 32, 32, 33, 33, 33, 34, 34, 34 }, aid2 { 31, 32, 23, 35, 81, 35, 15, 23, 66, 22, 23, 24, 8, 9, 10, 36, 11, 37, 38, 12, 39, 40, 14, 41, 42, 13, 43, 44, 13, 45, 46, 47, 48, 16, 49, 50, 17, 18, 51, 22, 52, 53, 19, 54, 55, 20, 56, 57, 21, 58, 59, 21, 60, 61, 62, 63, 64, 65, 25, 67, 68, 26, 69, 70, 27, 28, 29, 71, 30, 72, 31, 73, 31, 74, 33, 34, 35, 75, 76, 77, 78, 79, 80 }, order { single, single, 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, 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, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, 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, 77, 78, 79, 80, 81 }, conformers { { x { { 60408, 10, -4 }, { 15237, 10, -4 }, { 47589, 10, -4 }, { 66929, 10, -4 }, { 84, 10, -4 }, { -3869, 10, -4 }, { -65551, 10, -4 }, { -70787, 10, -4 }, { -76158, 10, -4 }, { -52635, 10, -4 }, { -83988, 10, -4 }, { -89349, 10, -4 }, { -94476, 10, -4 }, { -40814, 10, -4 }, { 7352, 10, -4 }, { -27852, 10, -4 }, { 5305, 10, -4 }, { 344, 10, -3 }, { -8769, 10, -4 }, { -1063, 10, -3 }, { -12387, 10, -4 }, { -16072, 10, -4 }, { 4675, 10, -4 }, { -674, 10, -4 }, { 7589, 10, -4 }, { 20696, 10, -4 }, { 21385, 10, -4 }, { 32121, 10, -4 }, { 33498, 10, -4 }, { 44234, 10, -4 }, { 44923, 10, -4 }, { 5972, 10, -3 }, { 47587, 10, -4 }, { 72617, 10, -4 }, { 58624, 10, -4 }, { -6349, 10, -3 }, { -63542, 10, -4 }, { -72248, 10, -4 }, { -77909, 10, -4 }, { -72562, 10, -4 }, { -53733, 10, -4 }, { -50485, 10, -4 }, { -8228, 10, -3 }, { -87736, 10, -4 }, { -87952, 10, -4 }, { -96849, 10, -4 }, { -103568, 10, -4 }, { -97239, 10, -4 }, { -39706, 10, -4 }, { -42513, 10, -4 }, { 18011, 10, -4 }, { -29033, 10, -4 }, { -25899, 10, -4 }, { 7286, 10, -4 }, { 12581, 10, -4 }, { 10597, 10, -4 }, { 4111, 10, -4 }, { -16112, 10, -4 }, { -9398, 10, -4 }, { -12595, 10, -4 }, { -1805, 10, -3 }, { -22749, 10, -4 }, { -6047, 10, -4 }, { -18027, 10, -4 }, { -15068, 10, -4 }, { -9394, 10, -4 }, { -9975, 10, -4 }, { 4963, 10, -4 }, { 9519, 10, -4 }, { 1834, 10, -4 }, { 12576, 10, -4 }, { 31703, 10, -4 }, { 33835, 10, -4 }, { 5303, 10, -3 }, { 37973, 10, -4 }, { 47715, 10, -4 }, { 47622, 10, -4 }, { 81538, 10, -4 }, { 72779, 10, -4 }, { 73595, 10, -4 }, { 4721, 10, -3 } }, y { { -9094, 10, -4 }, { -636, 10, -4 }, { 10742, 10, -4 }, { -913, 10, -4 }, { 10698, 10, -4 }, { -11912, 10, -4 }, { -1809, 10, -4 }, { -15861, 10, -4 }, { 6368, 10, -4 }, { -2615, 10, -4 }, { -15321, 10, -4 }, { 6871, 10, -4 }, { -7112, 10, -4 }, { -657, 10, -3 }, { 232, 10, -2 }, { -7057, 10, -4 }, { 30873, 10, -4 }, { 31741, 10, -4 }, { 36715, 10, -4 }, { 37582, 10, -4 }, { 45264, 10, -4 }, { -11371, 10, -4 }, { -628, 10, -4 }, { -24696, 10, -4 }, { -33883, 10, -4 }, { -27729, 10, -4 }, { -20191, 10, -4 }, { -29577, 10, -4 }, { -14502, 10, -4 }, { -23888, 10, -4 }, { -16351, 10, -4 }, { 7095, 10, -4 }, { 14907, 10, -4 }, { 14636, 10, -4 }, { 5024, 10, -4 }, { 3401, 10, -4 }, { -21421, 10, -4 }, { -21563, 10, -4 }, { 1999, 10, -4 }, { 16599, 10, -4 }, { -9668, 10, -4 }, { 7188, 10, -4 }, { -10945, 10, -4 }, { -25493, 10, -4 }, { 12537, 10, -4 }, { 12242, 10, -4 }, { -6369, 10, -4 }, { -1227, 10, -3 }, { 624, 10, -4 }, { -16401, 10, -4 }, { 20799, 10, -4 }, { -14016, 10, -4 }, { 2799, 10, -4 }, { 24337, 10, -4 }, { 39074, 10, -4 }, { 40005, 10, -4 }, { 25876, 10, -4 }, { 28652, 10, -4 }, { 42813, 10, -4 }, { 44255, 10, -4 }, { 29524, 10, -4 }, { 48716, 10, -4 }, { 54214, 10, -4 }, { -2141, 10, -3 }, { -5071, 10, -4 }, { 1112, 10, -3 }, { -2963, 10, -3 }, { -22525, 10, -4 }, { -43321, 10, -4 }, { -36591, 10, -4 }, { -18711, 10, -4 }, { -3542, 10, -3 }, { -8712, 10, -4 }, { -25505, 10, -4 }, { 10658, 10, -4 }, { 25175, 10, -4 }, { 15753, 10, -4 }, { 926, 10, -3 }, { 24418, 10, -4 }, { 16402, 10, -4 }, { 9364, 10, -4 } }, z { { 14062, 10, -4 }, { -1316, 10, -3 }, { -14703, 10, -4 }, { -15984, 10, -4 }, { -97, 10, -4 }, { -5583, 10, -4 }, { 744, 10, -4 }, { 4009, 10, -4 }, { -675, 10, -3 }, { -737, 10, -3 }, { 11665, 10, -4 }, { 925, 10, -4 }, { 4228, 10, -4 }, { 1431, 10, -4 }, { -202, 10, -4 }, { -6658, 10, -4 }, { 12904, 10, -4 }, { -12308, 10, -4 }, { 14125, 10, -4 }, { -11046, 10, -4 }, { 2018, 10, -4 }, { 1994, 10, -4 }, { -6764, 10, -4 }, { -12037, 10, -4 }, { -3069, 10, -4 }, { 1178, 10, -4 }, { 12894, 10, -4 }, { -6608, 10, -4 }, { 16825, 10, -4 }, { -2679, 10, -4 }, { 9039, 10, -4 }, { 5884, 10, -4 }, { 10973, 10, -4 }, { 9322, 10, -4 }, { -9203, 10, -4 }, { 10198, 10, -4 }, { 10051, 10, -4 }, { -5254, 10, -4 }, { -16665, 10, -4 }, { -8373, 10, -4 }, { -15699, 10, -4 }, { -11813, 10, -4 }, { 21579, 10, -4 }, { 13269, 10, -4 }, { 10213, 10, -4 }, { -4991, 10, -4 }, { 103, 10, -2 }, { -505, 10, -3 }, { 9637, 10, -4 }, { 5946, 10, -4 }, { -1082, 10, -4 }, { -15057, 10, -4 }, { -11056, 10, -4 }, { 21484, 10, -4 }, { 13406, 10, -4 }, { -13286, 10, -4 }, { -21548, 10, -4 }, { 1526, 10, -3 }, { 23212, 10, -4 }, { -19514, 10, -4 }, { -11584, 10, -4 }, { 2903, 10, -4 }, { 1857, 10, -4 }, { 5985, 10, -4 }, { 10884, 10, -4 }, { 3384, 10, -4 }, { -15068, 10, -4 }, { -21191, 10, -4 }, { -8322, 10, -4 }, { 5876, 10, -4 }, { 19085, 10, -4 }, { -15762, 10, -4 }, { 2602, 10, -3 }, { -8858, 10, -4 }, { 7956, 10, -4 }, { 7086, 10, -4 }, { 2191, 10, -3 }, { 5886, 10, -4 }, { 4363, 10, -4 }, { 20097, 10, -4 }, { -24407, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0033C4DB00000002" }, { 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 { 597557, 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 { 45731, 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 18412536592613177038", "10162869 55 18342448280436843327", "10165383 225 17917704713406725026", "10258939 38 16588293948077258247", "10675989 125 18263924513649231132", "12788726 201 18410291389874033186", "13560911 43 18409173229894403801", "13617811 41 18408046225716963268", "13811026 1 18335696105829962917", "13835254 42 18200315390458773233", "13899415 154 18412825797918805122", "14394314 77 18267858553035753884", "14849402 71 18337391647354911913", "17899979 19 18411141350848542713", "18365409 1 16773224219553367799", "21049683 271 18334581265358692093", "24771293 8 18129645539003444730", "24771750 20 17972328579216644341", "24893992 56 18335986484733015475", "3178227 256 18410298047163213943", "6004065 56 18409451418798892867" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 69656, 10, -2 }, { 2304, 10, -2 }, { 472, 10, -2 }, { 143, 10, -2 }, { 464, 10, -1 }, { 417, 10, -2 }, { -5, 10, -2 }, { -579, 10, -2 }, { -439, 10, -2 }, { -171, 10, -2 }, { -7, 10, -2 }, { -14, 10, -1 }, { 23, 10, -2 }, { 53, 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 { 1402828, 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 { 4085, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 121, 95, 125, 34, 100, 149, 71, 69, 43, 59, 74, 77, 53, 63, 155, 120, 93, 68, 87, 41, 64, 119, 132, 31, 104, 46, 42, 116, 72, 79, 151, 126, 60, 45, 73, 131, 78, 37, 150, 27, 112, 11, 107, 99, 101, 58, 146, 47, 141, 89, 20, 18, 82, 130, 143, 111, 91, 54, 97, 81, 76, 134, 67, 85, 29, 156, 32, 23, 122, 61, 50, 80, 28, 51, 24, 5, 137, 148, 147, 75, 33, 115, 52, 83, 86, 10, 19, 65, 36, 96, 84, 128, 153, 127, 98, 25, 136, 144, 26, 102, 142, 114, 124, 7, 56, 118, 39, 110, 30, 94, 55, 62, 152, 92, 21, 38, 138, 48, 133, 70, 44, 105, 49, 108, 123, 140, 4, 35, 139, 154, 109, 90, 113, 106, 15, 103, 22, 40, 57, 88, 6, 145, 129, 14, 66, 135, 117, 8, 16, 12, 13, 1, 3, 9, 17 } } } } }, 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 { "25", "1 -0.33", "15 0.3", "2 -0.57", "22 0.3", "23 0.69", "24 0.3", "25 0.14", "26 -0.14", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.65", "30 -0.15", "31 0.1", "32 0.29", "35 0.66", "4 -0.57", "5 -0.73", "6 -0.66", "66 0.37", "71 0.15", "72 0.15", "73 0.15", "74 0.15", "81 0.5" } }, { 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 { 164, 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "3 3 4 35 anion", "3 32 33 34 hydrophobe", "6 15 17 18 19 20 21 rings", "6 26 27 28 29 30 31 rings", "6 7 8 9 11 12 13 rings" } } }, count { heavy-atom 35, 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 2 } } }