PC-Compounds ::= { { id { id cid 50944080 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 12, 12, 12, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 26, 27, 27, 27, 28, 29, 31, 31, 31, 32, 32, 32, 33, 34, 34, 35, 35, 36 }, aid2 { 11, 13, 30, 33, 36, 8, 9, 11, 11, 12, 13, 30, 32, 56, 10, 16, 14, 37, 38, 13, 17, 15, 39, 40, 20, 21, 22, 23, 18, 41, 19, 42, 19, 43, 44, 28, 45, 29, 46, 25, 47, 26, 48, 25, 26, 30, 49, 50, 28, 29, 31, 51, 52, 53, 54, 55, 33, 57, 58, 34, 35, 59, 36, 60, 61 }, order { double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, 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, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, conformers { { x { { 17025, 10, -4 }, { 28359, 10, -4 }, { -50796, 10, -4 }, { -71225, 10, -4 }, { 32167, 10, -4 }, { 22227, 10, -4 }, { -4406, 10, -3 }, { 39567, 10, -4 }, { 33801, 10, -4 }, { 38268, 10, -4 }, { 23361, 10, -4 }, { 12897, 10, -4 }, { 29256, 10, -4 }, { 26321, 10, -4 }, { -1366, 10, -4 }, { 48306, 10, -4 }, { 45478, 10, -4 }, { 55489, 10, -4 }, { 54076, 10, -4 }, { 12489, 10, -4 }, { 33204, 10, -4 }, { -544, 10, -3 }, { -10542, 10, -4 }, { -27869, 10, -4 }, { -18693, 10, -4 }, { -23793, 10, -4 }, { 12419, 10, -4 }, { 5538, 10, -4 }, { 26252, 10, -4 }, { -41682, 10, -4 }, { 499, 10, -3 }, { -57185, 10, -4 }, { -6031, 10, -3 }, { -54305, 10, -4 }, { -62025, 10, -4 }, { -72199, 10, -4 }, { 44476, 10, -4 }, { 29966, 10, -4 }, { 14367, 10, -4 }, { 15087, 10, -4 }, { 50327, 10, -4 }, { 44522, 10, -4 }, { 62269, 10, -4 }, { 59668, 10, -4 }, { 6927, 10, -4 }, { 43935, 10, -4 }, { 1507, 10, -4 }, { -7514, 10, -4 }, { -21512, 10, -4 }, { -30775, 10, -4 }, { -5239, 10, -4 }, { 31718, 10, -4 }, { 4565, 10, -4 }, { -5241, 10, -4 }, { 983, 10, -3 }, { -36277, 10, -4 }, { -64692, 10, -4 }, { -57343, 10, -4 }, { -45468, 10, -4 }, { -6038, 10, -3 }, { -80487, 10, -4 } }, y { { 9319, 10, -4 }, { 34446, 10, -4 }, { 21617, 10, -4 }, { -8729, 10, -4 }, { 54, 10, -3 }, { 21935, 10, -4 }, { 10255, 10, -4 }, { 1882, 10, -4 }, { -11633, 10, -4 }, { 13434, 10, -4 }, { 10488, 10, -4 }, { 3231, 10, -3 }, { 24231, 10, -4 }, { -23239, 10, -4 }, { 28582, 10, -4 }, { -8156, 10, -4 }, { 14972, 10, -4 }, { -6645, 10, -4 }, { 4919, 10, -4 }, { -22514, 10, -4 }, { -34759, 10, -4 }, { 26063, 10, -4 }, { 27637, 10, -4 }, { 21654, 10, -4 }, { 226, 10, -2 }, { 24174, 10, -4 }, { -44829, 10, -4 }, { -33309, 10, -4 }, { -45553, 10, -4 }, { 18034, 10, -4 }, { -56377, 10, -4 }, { 5665, 10, -4 }, { -7909, 10, -4 }, { -20219, 10, -4 }, { -29178, 10, -4 }, { -21705, 10, -4 }, { -13709, 10, -4 }, { -10039, 10, -4 }, { 33925, 10, -4 }, { 41887, 10, -4 }, { -17197, 10, -4 }, { 23939, 10, -4 }, { -14478, 10, -4 }, { 6124, 10, -4 }, { -13671, 10, -4 }, { -35643, 10, -4 }, { 26891, 10, -4 }, { 29558, 10, -4 }, { 21046, 10, -4 }, { 23445, 10, -4 }, { -32622, 10, -4 }, { -54491, 10, -4 }, { -55458, 10, -4 }, { -56861, 10, -4 }, { -65869, 10, -4 }, { 6898, 10, -4 }, { 12962, 10, -4 }, { 5219, 10, -4 }, { -22477, 10, -4 }, { -39758, 10, -4 }, { -24005, 10, -4 } }, z { { -25017, 10, -4 }, { 12413, 10, -4 }, { -7392, 10, -4 }, { 1951, 10, -4 }, { -9873, 10, -4 }, { -6273, 10, -4 }, { 11667, 10, -4 }, { 224, 10, -3 }, { -17821, 10, -4 }, { 9963, 10, -4 }, { -14466, 10, -4 }, { -10597, 10, -4 }, { 5639, 10, -4 }, { -11926, 10, -4 }, { -7753, 10, -4 }, { 6784, 10, -4 }, { 21911, 10, -4 }, { 18675, 10, -4 }, { 26239, 10, -4 }, { -10283, 10, -4 }, { -8118, 10, -4 }, { 5348, 10, -4 }, { -18216, 10, -4 }, { -2478, 10, -4 }, { 7985, 10, -4 }, { -15579, 10, -4 }, { -1024, 10, -4 }, { -4833, 10, -4 }, { -2669, 10, -4 }, { 276, 10, -4 }, { 4798, 10, -4 }, { 1561, 10, -3 }, { 10006, 10, -4 }, { 11276, 10, -4 }, { 3501, 10, -4 }, { -1965, 10, -4 }, { -19237, 10, -4 }, { -27978, 10, -4 }, { -21351, 10, -4 }, { -5734, 10, -4 }, { 1227, 10, -4 }, { 27978, 10, -4 }, { 21943, 10, -4 }, { 35468, 10, -4 }, { -13249, 10, -4 }, { -9558, 10, -4 }, { 13653, 10, -4 }, { -28475, 10, -4 }, { 18357, 10, -4 }, { -23877, 10, -4 }, { -3601, 10, -4 }, { 221, 10, -4 }, { 15696, 10, -4 }, { 918, 10, -4 }, { 2257, 10, -4 }, { 17241, 10, -4 }, { 12389, 10, -4 }, { 26549, 10, -4 }, { 17072, 10, -4 }, { 206, 10, -3 }, { -8498, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0309585000000001" }, { 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 { 901729, 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 { 50774, 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 { "10794284 68 17828491607155400328", "11443803 9 17897463877123845884", "11963148 33 18261952934444435610", "12422481 6 18411980278077824921", "12977781 61 18045765811228836717", "13561361 72 18409449202047304203", "1361 2 18338526356018243163", "14537116 161 8285938843421575619", "14950920 106 17772761472325069545", "15320291 9 17546168958076328855", "19611394 137 17546435688383236258", "20028762 73 18411138077893506875", "20764821 26 18121225539277759431", "21133410 58 17973997647280598527", "23572383 38 18335697183724452885", "25222932 49 17895183399190831144", "373842 8 18337679740813539339", "392239 28 17631716262057832112", "50080093 196 18269268144423768767", "50742298 180 17970066862635053595", "86090 222 18412270510324190178" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 70244, 10, -2 }, { 1535, 10, -2 }, { 668, 10, -2 }, { 199, 10, -2 }, { 2718, 10, -2 }, { 78, 10, -1 }, { 21, 10, -2 }, { 558, 10, -2 }, { 817, 10, -2 }, { -127, 10, -2 }, { -101, 10, -2 }, { -217, 10, -2 }, { -92, 10, -2 }, { 234, 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 { 154759, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3766, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 52, 207, 117, 232, 124, 174, 56, 139, 121, 234, 215, 91, 49, 145, 126, 160, 196, 60, 119, 64, 184, 212, 237, 188, 134, 230, 180, 244, 72, 22, 102, 77, 191, 4, 222, 243, 59, 15, 114, 129, 183, 36, 69, 111, 200, 203, 48, 186, 187, 182, 122, 208, 236, 89, 18, 154, 227, 156, 140, 94, 88, 167, 123, 103, 16, 216, 150, 97, 240, 138, 152, 161, 68, 146, 151, 84, 90, 176, 157, 98, 205, 132, 65, 25, 131, 63, 127, 70, 211, 233, 80, 178, 82, 226, 118, 239, 163, 193, 116, 37, 104, 33, 195, 181, 202, 10, 130, 58, 169, 108, 45, 209, 81, 235, 210, 93, 155, 13, 66, 158, 224, 213, 46, 238, 5, 231, 32, 172, 168, 35, 31, 194, 143, 173, 107, 189, 106, 42, 100, 199, 185, 229, 223, 204, 12, 24, 148, 34, 142, 51, 125, 85, 198, 219, 79, 23, 57, 228, 40, 55, 217, 136, 137, 112, 54, 141, 201, 44, 87, 165, 220, 17, 61, 206, 128, 39, 7, 113, 28, 83, 144, 75, 162, 74, 14, 120, 47, 95, 8, 78, 175, 26, 76, 109, 166, 110, 171, 19, 214, 3, 96, 30, 241, 225, 115, 38, 21, 153, 218, 29, 41, 133, 92, 2, 147, 73, 105, 197, 135, 50, 62, 43, 242, 177, 192, 27, 164, 190, 101, 6, 86, 11, 179, 170, 99, 20, 71, 53, 149, 67, 221, 9, 159 } } } } }, 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 { "52", "1 -0.57", "10 0.09", "11 0.69", "12 0.44", "13 0.54", "14 -0.14", "15 -0.14", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.09", "25 -0.15", "26 -0.15", "27 -0.14", "28 -0.15", "29 -0.15", "3 -0.57", "30 0.54", "31 0.14", "32 0.48", "33 -0.04", "34 -0.15", "35 -0.15", "36 -0.01", "4 -0.28", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.48", "50 0.15", "51 0.15", "52 0.15", "56 0.37", "59 0.15", "6 -0.42", "60 0.15", "61 0.15", "7 -0.73", "8 0.12", "9 0.44" } }, { 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 { 8, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 7 donor", "5 4 33 34 35 36 rings", "6 14 20 21 27 28 29 rings", "6 15 22 23 24 25 26 rings", "6 5 6 8 10 11 13 rings", "6 8 10 16 17 18 19 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 } } }