PC-Compounds ::= { { id { id cid 53347943 }, 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 }, element { o, o, 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, 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, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 19, 19, 19, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 32, 32, 32, 33, 33, 33 }, aid2 { 18, 20, 29, 32, 31, 33, 11, 17, 18, 20, 22, 51, 8, 9, 21, 25, 10, 25, 12, 13, 34, 14, 35, 36, 15, 37, 38, 16, 39, 40, 16, 41, 42, 43, 44, 19, 20, 45, 21, 46, 47, 48, 49, 50, 23, 24, 52, 53, 54, 55, 56, 57, 58, 26, 27, 28, 29, 59, 30, 60, 31, 31, 61, 62, 63, 64, 65, 66, 67 }, order { double, double, single, single, single, single, single, single, single, single, single, 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, 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 } }, stereo { tetrahedral { center 17, above 5, top 19, bottom 20, below 45, parity any, 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 }, conformers { { x { { 10954, 10, -4 }, { 55524, 10, -4 }, { -52851, 10, -4 }, { -7532, 10, -3 }, { 30714, 10, -4 }, { 35054, 10, -4 }, { -5385, 10, -4 }, { -14039, 10, -4 }, { -10571, 10, -4 }, { -23533, 10, -4 }, { 38589, 10, -4 }, { 3392, 10, -3 }, { 3807, 10, -3 }, { 41764, 10, -4 }, { 45895, 10, -4 }, { 4125, 10, -3 }, { 38152, 10, -4 }, { 16881, 10, -4 }, { 49019, 10, -4 }, { 44117, 10, -4 }, { 9334, 10, -4 }, { 38184, 10, -4 }, { 25657, 10, -4 }, { 44613, 10, -4 }, { -25278, 10, -4 }, { -38105, 10, -4 }, { -39311, 10, -4 }, { -49383, 10, -4 }, { -51795, 10, -4 }, { -61868, 10, -4 }, { -63074, 10, -4 }, { -40845, 10, -4 }, { -86334, 10, -4 }, { 49108, 10, -4 }, { 23301, 10, -4 }, { 35132, 10, -4 }, { 42211, 10, -4 }, { 27852, 10, -4 }, { 37748, 10, -4 }, { 5221, 10, -3 }, { 56582, 10, -4 }, { 44767, 10, -4 }, { 47519, 10, -4 }, { 30986, 10, -4 }, { 31569, 10, -4 }, { 53833, 10, -4 }, { 44761, 10, -4 }, { 57009, 10, -4 }, { 9752, 10, -4 }, { 13176, 10, -4 }, { 26015, 10, -4 }, { 45394, 10, -4 }, { 18063, 10, -4 }, { 21209, 10, -4 }, { 27979, 10, -4 }, { 37873, 10, -4 }, { 53795, 10, -4 }, { 47192, 10, -4 }, { -30333, 10, -4 }, { -48749, 10, -4 }, { -70182, 10, -4 }, { -43548, 10, -4 }, { -36538, 10, -4 }, { -33651, 10, -4 }, { -88083, 10, -4 }, { -85199, 10, -4 }, { -95262, 10, -4 } }, y { { 1622, 10, -3 }, { -13387, 10, -4 }, { -16089, 10, -4 }, { -3142, 10, -4 }, { 6507, 10, -4 }, { -23943, 10, -4 }, { 5207, 10, -4 }, { -197, 10, -4 }, { 13715, 10, -4 }, { 14054, 10, -4 }, { 12768, 10, -4 }, { 8237, 10, -4 }, { 28006, 10, -4 }, { 15158, 10, -4 }, { 34909, 10, -4 }, { 30348, 10, -4 }, { -2025, 10, -4 }, { 8885, 10, -4 }, { 581, 10, -3 }, { -13576, 10, -4 }, { 1898, 10, -4 }, { -35852, 10, -4 }, { -41291, 10, -4 }, { -46342, 10, -4 }, { 5644, 10, -4 }, { 3366, 10, -4 }, { -5346, 10, -4 }, { 9865, 10, -4 }, { -7559, 10, -4 }, { 7653, 10, -4 }, { -1059, 10, -4 }, { -22329, 10, -4 }, { 3889, 10, -4 }, { 9866, 10, -4 }, { 1023, 10, -3 }, { -2622, 10, -4 }, { 3104, 10, -3 }, { 31907, 10, -4 }, { 12195, 10, -4 }, { 11821, 10, -4 }, { 32717, 10, -4 }, { 45775, 10, -4 }, { 34963, 10, -4 }, { 33816, 10, -4 }, { -6204, 10, -4 }, { -523, 10, -4 }, { 14484, 10, -4 }, { 9429, 10, -4 }, { -8967, 10, -4 }, { 4979, 10, -4 }, { -23465, 10, -4 }, { -3314, 10, -3 }, { -44112, 10, -4 }, { -3374, 10, -3 }, { -50114, 10, -4 }, { -49264, 10, -4 }, { -42494, 10, -4 }, { -5533, 10, -3 }, { -1022, 10, -3 }, { 16708, 10, -4 }, { 13039, 10, -4 }, { -28757, 10, -4 }, { -28848, 10, -4 }, { -14992, 10, -4 }, { 889, 10, -4 }, { 14731, 10, -4 }, { 1052, 10, -4 } }, z { { -2193, 10, -4 }, { 1892, 10, -4 }, { -20386, 10, -4 }, { -10396, 10, -4 }, { 5084, 10, -4 }, { 4732, 10, -4 }, { 17258, 10, -4 }, { 8562, 10, -4 }, { 26221, 10, -4 }, { 23379, 10, -4 }, { -526, 10, -3 }, { -19118, 10, -4 }, { -3915, 10, -4 }, { -30234, 10, -4 }, { -15057, 10, -4 }, { -28861, 10, -4 }, { 14403, 10, -4 }, { 577, 10, -3 }, { 216, 10, -2 }, { 6469, 10, -4 }, { 16983, 10, -4 }, { -2816, 10, -4 }, { -956, 10, -3 }, { 6173, 10, -4 }, { 12793, 10, -4 }, { 6824, 10, -4 }, { -4003, 10, -4 }, { 11836, 10, -4 }, { -9817, 10, -4 }, { 6019, 10, -4 }, { -4806, 10, -4 }, { -249, 10, -2 }, { -4678, 10, -4 }, { -4449, 10, -4 }, { -20837, 10, -4 }, { -20103, 10, -4 }, { 578, 10, -3 }, { -4161, 10, -4 }, { -3999, 10, -3 }, { -29946, 10, -4 }, { -139, 10, -2 }, { -14185, 10, -4 }, { -36573, 10, -4 }, { -3058, 10, -3 }, { 22053, 10, -4 }, { 29142, 10, -4 }, { 26763, 10, -4 }, { 15059, 10, -4 }, { 15841, 10, -4 }, { 26754, 10, -4 }, { 9331, 10, -4 }, { -10623, 10, -4 }, { -2182, 10, -4 }, { -16137, 10, -4 }, { -15612, 10, -4 }, { 14303, 10, -4 }, { 10742, 10, -4 }, { 476, 10, -4 }, { -7635, 10, -4 }, { 20262, 10, -4 }, { 10432, 10, -4 }, { -33344, 10, -4 }, { -17222, 10, -4 }, { -28696, 10, -4 }, { 5711, 10, -4 }, { -5755, 10, -4 }, { -10348, 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 "032E066700000005" }, { 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 { 887392, 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 { 50751, 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 { "10554248 39 18260835869506373313", "10622 236 18197496216622300387", "11069576 57 18411705357500945230", "11135609 149 17826210918769287850", "11796584 16 17203890764699338587", "12664476 115 15430310339312574501", "13533116 47 18201998785647281138", "15001296 14 18131340904271698023", "15119646 104 18201718410609465779", "15183329 4 18059861679747148117", "15250474 111 18202561783014186079", "15264996 154 17988652843750425319", "15320294 125 17845355679134465566", "15799311 1 17988928877319419371", "16989713 51 17185606715855672718", "21033648 29 15068623833134734297", "21223535 225 17386838422762143693", "21304303 282 17690002658717047780", "23522609 53 17986699055101685209", "25222932 49 17130686435794478806", "2838139 119 15792273978513827065", "3004659 81 18131351877722767427", "3044373 193 17458347455033875583", "34797466 226 17749107803573426729", "376196 1 17098635758224754656", "4073 2 17844229934352237059", "4093350 32 18040997358000108157", "44317340 157 17530969115774893841", "46194498 28 17968096404368449934", "474144 1 18201163165247417470", "5223283 242 17532935991631751705", "59682541 52 18333453123257153605", "60123966 16 17530692017385675436" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 62576, 10, -2 }, { 1909, 10, -2 }, { 418, 10, -2 }, { 267, 10, -2 }, { 3603, 10, -2 }, { 426, 10, -2 }, { -73, 10, -2 }, { 36, 10, -2 }, { -601, 10, -2 }, { -1078, 10, -2 }, { -235, 10, -2 }, { -97, 10, -2 }, { -118, 10, -2 }, { -449, 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 { 1299333, 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 { 3563, 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 { 5, 2, 47, 81, 27, 46, 68, 100, 19, 73, 72, 58, 37, 64, 61, 106, 28, 87, 51, 59, 22, 52, 11, 67, 75, 7, 71, 60, 108, 63, 56, 94, 40, 43, 93, 101, 66, 34, 70, 57, 21, 86, 88, 17, 20, 39, 62, 90, 35, 24, 48, 95, 8, 13, 31, 105, 96, 89, 41, 23, 74, 80, 78, 53, 65, 10, 85, 102, 82, 29, 104, 3, 98, 36, 45, 33, 16, 97, 25, 107, 30, 77, 91, 42, 79, 83, 76, 50, 38, 9, 69, 15, 26, 54, 92, 44, 99, 18, 84, 12, 14, 55, 32, 103, 1, 49, 6, 4 } } } } }, 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 { "29", "1 -0.57", "10 -0.23", "11 0.3", "17 0.36", "18 0.57", "2 -0.57", "20 0.57", "21 0.32", "22 0.3", "25 0.46", "26 0.05", "27 -0.15", "28 -0.15", "29 0.08", "3 -0.36", "30 -0.15", "31 0.08", "32 0.28", "33 0.28", "4 -0.36", "5 -0.66", "51 0.37", "59 0.15", "6 -0.73", "60 0.15", "61 0.15", "7 0.58", "8 -0.71", "9 -0.42" } }, { 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 { 122, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "3 22 23 24 hydrophobe", "3 8 10 25 cation", "5 7 8 9 10 25 rings", "6 11 12 13 14 15 16 rings", "6 26 27 28 29 30 31 rings" } } }, count { heavy-atom 33, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }