PC-Compounds ::= { { id { id cid 69951863 }, 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 }, element { o, 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, 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, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 19, 20, 20, 21, 23, 23, 23, 24, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 33, 34, 34, 34, 35, 36, 36 }, aid2 { 14, 16, 17, 26, 12, 13, 15, 22, 23, 25, 19, 24, 22, 24, 25, 27, 25, 60, 61, 10, 11, 14, 37, 12, 38, 39, 13, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 17, 18, 21, 19, 51, 20, 21, 22, 52, 28, 53, 54, 55, 56, 57, 58, 29, 30, 36, 59, 31, 33, 32, 34, 35, 62, 35, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72 }, order { single, single, single, single, single, single, single, single, single, single, single, double, 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, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 36538, 10, -4 }, { 19316, 10, -4 }, { 79952, 10, -4 }, { -2287, 10, -3 }, { 3584, 10, -4 }, { -17784, 10, -4 }, { -40645, 10, -4 }, { -31862, 10, -4 }, { 59445, 10, -4 }, { 56253, 10, -4 }, { 71954, 10, -4 }, { 68437, 10, -4 }, { 83617, 10, -4 }, { 47576, 10, -4 }, { 91353, 10, -4 }, { 24026, 10, -4 }, { 1547, 10, -3 }, { 19934, 10, -4 }, { 7346, 10, -4 }, { -1207, 10, -4 }, { 2834, 10, -4 }, { -13699, 10, -4 }, { -21074, 10, -4 }, { -8775, 10, -4 }, { -32201, 10, -4 }, { 9913, 10, -4 }, { -4985, 10, -3 }, { -29484, 10, -4 }, { -62423, 10, -4 }, { -46426, 10, -4 }, { -71574, 10, -4 }, { -55577, 10, -4 }, { -66333, 10, -4 }, { -33031, 10, -4 }, { -6815, 10, -3 }, { -24585, 10, -4 }, { 61483, 10, -4 }, { 4804, 10, -3 }, { 5292, 10, -3 }, { 69786, 10, -4 }, { 74882, 10, -4 }, { 6575, 10, -3 }, { 70869, 10, -4 }, { 86795, 10, -4 }, { 92072, 10, -4 }, { 50008, 10, -4 }, { 45231, 10, -4 }, { 88783, 10, -4 }, { 9471, 10, -3 }, { 99788, 10, -4 }, { 2668, 10, -3 }, { -4135, 10, -4 }, { -24196, 10, -4 }, { -10515, 10, -4 }, { -11746, 10, -4 }, { 14653, 10, -4 }, { 904, 10, -4 }, { 7636, 10, -4 }, { -40236, 10, -4 }, { -25463, 10, -4 }, { -3815, 10, -3 }, { -81406, 10, -4 }, { -53065, 10, -4 }, { -64524, 10, -4 }, { -60677, 10, -4 }, { -76985, 10, -4 }, { -25229, 10, -4 }, { -30804, 10, -4 }, { -32564, 10, -4 }, { -75273, 10, -4 }, { -31227, 10, -4 }, { -13954, 10, -4 } }, y { { -463, 10, -4 }, { -16282, 10, -4 }, { -13649, 10, -4 }, { 11404, 10, -4 }, { 33995, 10, -4 }, { 3121, 10, -3 }, { -4385, 10, -4 }, { 2226, 10, -4 }, { -2201, 10, -4 }, { -12919, 10, -4 }, { 5587, 10, -4 }, { -2173, 10, -3 }, { -3839, 10, -4 }, { 7172, 10, -4 }, { -2225, 10, -3 }, { 4043, 10, -4 }, { -3899, 10, -4 }, { 16736, 10, -4 }, { 21763, 10, -4 }, { 13646, 10, -4 }, { 873, 10, -4 }, { 1901, 10, -3 }, { 12686, 10, -4 }, { 38054, 10, -4 }, { 2598, 10, -4 }, { -23753, 10, -4 }, { -12958, 10, -4 }, { 24024, 10, -4 }, { -8184, 10, -4 }, { -26248, 10, -4 }, { -16703, 10, -4 }, { -34767, 10, -4 }, { 6007, 10, -4 }, { -31614, 10, -4 }, { -29994, 10, -4 }, { 34803, 10, -4 }, { -734, 10, -3 }, { -19311, 10, -4 }, { -819, 10, -3 }, { 11669, 10, -4 }, { 12531, 10, -4 }, { -288, 10, -2 }, { -27639, 10, -4 }, { -886, 10, -3 }, { 2217, 10, -4 }, { 14687, 10, -4 }, { 12386, 10, -4 }, { -29244, 10, -4 }, { -28043, 10, -4 }, { -16275, 10, -4 }, { 2284, 10, -3 }, { -5034, 10, -4 }, { 348, 10, -3 }, { 14105, 10, -4 }, { 47917, 10, -4 }, { -33314, 10, -4 }, { -26081, 10, -4 }, { -18813, 10, -4 }, { 23327, 10, -4 }, { 7847, 10, -4 }, { -3689, 10, -4 }, { -13142, 10, -4 }, { -45145, 10, -4 }, { 872, 10, -3 }, { 1275, 10, -3 }, { 7688, 10, -4 }, { -27325, 10, -4 }, { -29323, 10, -4 }, { -42508, 10, -4 }, { -36624, 10, -4 }, { 42669, 10, -4 }, { 35982, 10, -4 } }, z { { -13738, 10, -4 }, { 1383, 10, -4 }, { 10365, 10, -4 }, { 6988, 10, -4 }, { -15433, 10, -4 }, { -4647, 10, -4 }, { 8324, 10, -4 }, { -12833, 10, -4 }, { -7181, 10, -4 }, { 3297, 10, -4 }, { -2976, 10, -4 }, { 6135, 10, -4 }, { 63, 10, -4 }, { -9232, 10, -4 }, { 13532, 10, -4 }, { -10317, 10, -4 }, { -2766, 10, -4 }, { -1451, 10, -3 }, { -11312, 10, -4 }, { -3681, 10, -4 }, { 574, 10, -4 }, { -684, 10, -4 }, { 21512, 10, -4 }, { -11879, 10, -4 }, { 1016, 10, -4 }, { 9086, 10, -4 }, { 2087, 10, -4 }, { 26434, 10, -4 }, { -161, 10, -3 }, { -401, 10, -4 }, { -7797, 10, -4 }, { -6589, 10, -4 }, { 934, 10, -4 }, { 3476, 10, -4 }, { -10286, 10, -4 }, { 32662, 10, -4 }, { -16678, 10, -4 }, { -14, 10, -3 }, { 1263, 10, -3 }, { 5906, 10, -4 }, { -10941, 10, -4 }, { 14079, 10, -4 }, { -2795, 10, -4 }, { -9171, 10, -4 }, { 3548, 10, -4 }, { -16833, 10, -4 }, { 146, 10, -4 }, { 21566, 10, -4 }, { 4855, 10, -4 }, { 17164, 10, -4 }, { -20494, 10, -4 }, { 6395, 10, -4 }, { 26583, 10, -4 }, { 24155, 10, -4 }, { -1523, 10, -3 }, { 11544, 10, -4 }, { 3309, 10, -4 }, { 18594, 10, -4 }, { 24975, 10, -4 }, { -1832, 10, -3 }, { -18154, 10, -4 }, { -10756, 10, -4 }, { -8612, 10, -4 }, { 1139, 10, -3 }, { -5575, 10, -4 }, { -994, 10, -4 }, { -2893, 10, -4 }, { 13951, 10, -4 }, { 2427, 10, -4 }, { -1511, 10, -3 }, { 3607, 10, -3 }, { 34442, 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 "042B617700000001" }, { 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 { 132944, 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 { 55857, 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 { "10100884 174 18186514402882136386", "11103572 95 18199188390929727942", "11135926 11 18261105249676161735", "13008946 119 17838054806690474657", "13248334 5 17902232552361895652", "13631057 29 18342738515975420179", "13782708 43 18342460297370059302", "14068700 675 18342458183697393585", "14394314 77 18335703815059103185", "14856354 85 16845566535198823260", "20028762 73 18411141342396186910", "20105231 36 18339645518329985750", "21033648 29 14116424731247581379", "21223535 225 15647042725800781879", "21814621 53 14201694112364706556", "21987483 16 18264766739676874826", "23559900 14 18051688043877054287", "249057 25 18337123319152034988", "25025965 108 17823401714258654986", "3004659 81 18336826511273673511", "3504750 166 18265336093236577988", "4280585 95 18408604781775876615", "5028188 123 18128840590057020388", "5718773 13 18334855035021408430", "57527295 17 17095788950863558913", "6376802 137 18130516322089766363", "6697151 62 16443062825141561508", "96874 4 18335979852538989806", "9896288 288 17774169993611326217" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 69924, 10, -2 }, { 2249, 10, -2 }, { 441, 10, -2 }, { 182, 10, -2 }, { 3541, 10, -2 }, { 118, 10, -2 }, { 134, 10, -2 }, { -2257, 10, -2 }, { 215, 10, -2 }, { -521, 10, -2 }, { 52, 10, -2 }, { -69, 10, -2 }, { 196, 10, -2 }, { -428, 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 { 1490456, 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 { 3878, 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, 26, 90, 125, 109, 84, 129, 117, 108, 93, 96, 105, 52, 70, 110, 82, 111, 135, 47, 23, 35, 43, 76, 136, 141, 89, 113, 104, 126, 74, 88, 92, 9, 63, 114, 44, 118, 130, 94, 140, 81, 97, 22, 131, 116, 106, 73, 107, 102, 128, 16, 46, 32, 134, 127, 101, 34, 133, 122, 138, 137, 64, 91, 20, 48, 100, 30, 33, 62, 121, 41, 10, 56, 66, 19, 87, 112, 61, 103, 79, 45, 132, 139, 67, 78, 60, 18, 37, 95, 17, 50, 49, 119, 58, 7, 54, 68, 25, 8, 28, 55, 75, 85, 12, 98, 99, 21, 6, 31, 65, 5, 11, 72, 3, 36, 27, 42, 80, 59, 86, 71, 83, 77, 51, 53, 4, 38, 123, 115, 120, 69, 15, 24, 40, 39, 14, 124, 57, 2, 29, 13 } } } } }, 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 { "43", "1 -0.36", "12 0.27", "13 0.27", "14 0.28", "15 0.27", "16 0.08", "17 0.08", "18 -0.15", "19 0.31", "2 -0.36", "21 -0.15", "22 0.41", "23 0.51", "24 0.47", "25 0.55", "26 0.28", "27 0.18", "28 -0.29", "29 -0.14", "3 -0.81", "30 -0.14", "31 -0.15", "32 -0.15", "33 0.14", "34 0.14", "35 -0.15", "36 -0.3", "4 -0.52", "5 -0.62", "51 0.15", "52 0.15", "55 0.15", "59 0.15", "6 -0.62", "60 0.4", "61 0.4", "62 0.15", "63 0.15", "7 -0.63", "70 0.15", "71 0.15", "72 0.15", "8 -0.85" } }, { 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 1 acceptor", "1 2 acceptor", "1 3 cation", "1 36 hydrophobe", "1 8 donor", "3 5 6 24 cation", "4 4 7 8 25 cation", "6 16 17 18 19 20 21 rings", "6 27 29 30 31 32 35 rings", "6 3 9 10 11 12 13 rings", "6 5 6 19 20 22 24 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 2 } } }