PC-Compounds ::= { { id { id cid 56846686 }, 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 }, element { 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, 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, 4, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 20, 21, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 16, 23, 17, 25, 19, 26, 7, 8, 31, 11, 22, 7, 9, 27, 28, 29, 30, 10, 15, 12, 14, 11, 13, 18, 17, 32, 16, 33, 20, 34, 22, 35, 21, 19, 21, 36, 20, 37, 38, 39, 24, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, double, single, single, double, double, single, single, single, single, single, 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 }, conformers { { x { { -53009, 10, -4 }, { 5841, 10, -3 }, { 7105, 10, -3 }, { -6887, 10, -4 }, { -35382, 10, -4 }, { 15265, 10, -4 }, { 7061, 10, -4 }, { -16706, 10, -4 }, { 3014, 10, -3 }, { -3035, 10, -3 }, { -39467, 10, -4 }, { 37545, 10, -4 }, { -34965, 10, -4 }, { 36481, 10, -4 }, { -12466, 10, -4 }, { -48575, 10, -4 }, { 51291, 10, -4 }, { -53019, 10, -4 }, { 57633, 10, -4 }, { 50228, 10, -4 }, { -57611, 10, -4 }, { -22126, 10, -4 }, { -66013, 10, -4 }, { -66449, 10, -4 }, { 51164, 10, -4 }, { 76759, 10, -4 }, { 12221, 10, -4 }, { 12994, 10, -4 }, { 9115, 10, -4 }, { 10409, 10, -4 }, { -9805, 10, -4 }, { 32062, 10, -4 }, { -28284, 10, -4 }, { 30803, 10, -4 }, { -2107, 10, -4 }, { -60292, 10, -4 }, { 54475, 10, -4 }, { -68294, 10, -4 }, { -19413, 10, -4 }, { -68437, 10, -4 }, { -73438, 10, -4 }, { -64078, 10, -4 }, { -58976, 10, -4 }, { -76331, 10, -4 }, { 58381, 10, -4 }, { 43762, 10, -4 }, { 46755, 10, -4 }, { 72762, 10, -4 }, { 75749, 10, -4 }, { 87484, 10, -4 } }, y { { -21038, 10, -4 }, { -46, 10, -4 }, { -1195, 10, -4 }, { 92, 10, -4 }, { 30895, 10, -4 }, { -10038, 10, -4 }, { 2774, 10, -4 }, { 1028, 10, -3 }, { -7686, 10, -4 }, { 7419, 10, -4 }, { 18177, 10, -4 }, { -4934, 10, -4 }, { -5734, 10, -4 }, { -8254, 10, -4 }, { 23375, 10, -4 }, { -8294, 10, -4 }, { -2748, 10, -4 }, { 1533, 10, -3 }, { -3317, 10, -4 }, { -6071, 10, -4 }, { 2254, 10, -4 }, { 3323, 10, -3 }, { -24126, 10, -4 }, { -38744, 10, -4 }, { 353, 10, -4 }, { -1955, 10, -4 }, { -17291, 10, -4 }, { -14908, 10, -4 }, { 724, 10, -3 }, { 9855, 10, -4 }, { -9531, 10, -4 }, { -4591, 10, -4 }, { -14282, 10, -4 }, { -1037, 10, -3 }, { 26303, 10, -4 }, { 23428, 10, -4 }, { -6663, 10, -4 }, { 812, 10, -4 }, { 43651, 10, -4 }, { -18256, 10, -4 }, { -2215, 10, -3 }, { -45103, 10, -4 }, { -40903, 10, -4 }, { -41492, 10, -4 }, { 2609, 10, -4 }, { 8427, 10, -4 }, { -9381, 10, -4 }, { 581, 10, -3 }, { -11992, 10, -4 }, { -17, 10, -4 } }, z { { -473, 10, -3 }, { -19544, 10, -4 }, { 5182, 10, -4 }, { 1324, 10, -4 }, { 2234, 10, -4 }, { 1346, 10, -4 }, { 2766, 10, -4 }, { 159, 10, -3 }, { 2335, 10, -4 }, { 159, 10, -4 }, { 545, 10, -4 }, { -9161, 10, -4 }, { -1618, 10, -4 }, { 14746, 10, -4 }, { 3331, 10, -4 }, { -3015, 10, -4 }, { -8247, 10, -4 }, { -879, 10, -4 }, { 4164, 10, -4 }, { 1566, 10, -3 }, { -2645, 10, -4 }, { 3579, 10, -4 }, { 282, 10, -4 }, { 4188, 10, -4 }, { -31824, 10, -4 }, { 18233, 10, -4 }, { 9014, 10, -4 }, { -8236, 10, -4 }, { 12577, 10, -4 }, { -4924, 10, -4 }, { 319, 10, -4 }, { -18516, 10, -4 }, { -198, 10, -3 }, { 23769, 10, -4 }, { 4531, 10, -4 }, { -682, 10, -4 }, { 25622, 10, -4 }, { -3961, 10, -4 }, { 4918, 10, -4 }, { 923, 10, -3 }, { -7527, 10, -4 }, { -4406, 10, -4 }, { 11896, 10, -4 }, { 7983, 10, -4 }, { -39746, 10, -4 }, { -31887, 10, -4 }, { -34232, 10, -4 }, { 24844, 10, -4 }, { 22501, 10, -4 }, { 17176, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0363695E00000003" }, { 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 { 1084498, 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 { 45707, 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 { "10411042 1 18266737069204351243", "10595046 47 18333731299709387658", "11315181 36 18261107465889407049", "11315621 246 18339652156934902317", "12166972 35 17821728368248770317", "12236239 1 17967533441392878866", "12616971 3 17313675845407947820", "12730499 353 16917345927674005134", "13631057 29 18408036325880233715", "13673619 4 18060137682776878915", "13782708 43 17631743651607527134", "13878862 14 15430320278478892462", "14068700 675 18261109707846634965", "15419008 47 17846493738077548208", "15461852 350 18410015434220597450", "15510794 2 17632859711163915487", "1577012 14 17894920607400706220", "16087824 20 18339078178761621629", "17686467 74 18337663226526824832", "17844677 252 18131070403226228552", "18927931 339 18272649052784410263", "19377110 9 18187085001359116384", "19427546 20 18334293129183273221", "21033648 29 16772651240202209856", "21054139 6 18113614586350902226", "21315759 148 17417819404942040884", "21315759 40 17894344467555362874", "21623969 137 16630525116337813086", "21792961 116 17275103891617207698", "21796203 349 17975446756345420043", "2297311 6 18202007607837082677", "2303208 19 17489312966415246902", "23081809 10 17749394758332301534", "23522609 53 17897188877813423221", "23559900 14 18342444938187577681", "249057 25 17822295661131389804", "2747138 104 18271810158954796339", "335352 9 18410849955473181405", "3418910 222 18202288035064248912", "34797466 226 17847062173310860436", "4015057 19 16008760125119848861", "46194498 28 17847061091300965872", "67856867 119 18333732441928829428" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 5075, 10, -1 }, { 2162, 10, -2 }, { 3, 10, 0 }, { 156, 10, -2 }, { 1288, 10, -2 }, { 3, 10, -2 }, { -113, 10, -2 }, { -1137, 10, -2 }, { 76, 10, -2 }, { -945, 10, -2 }, { 56, 10, -2 }, { 484, 10, -2 }, { -15, 10, -2 }, { -57, 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 { 1086569, 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 { 2816, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 3, 41, 2, 127, 35, 188, 129, 9, 78, 176, 130, 61, 182, 46, 128, 108, 180, 205, 186, 207, 106, 197, 117, 47, 134, 13, 156, 167, 112, 201, 200, 79, 196, 18, 159, 62, 40, 169, 73, 56, 143, 51, 131, 1, 101, 122, 99, 152, 190, 36, 96, 84, 151, 136, 30, 49, 178, 93, 107, 15, 158, 82, 63, 65, 39, 32, 123, 168, 64, 16, 184, 140, 111, 150, 69, 89, 204, 203, 45, 68, 179, 26, 146, 124, 148, 34, 194, 119, 72, 54, 141, 81, 22, 100, 185, 10, 145, 95, 166, 31, 120, 12, 181, 192, 55, 142, 44, 74, 98, 133, 42, 105, 27, 206, 126, 97, 149, 189, 92, 135, 53, 28, 144, 38, 29, 8, 157, 187, 183, 4, 177, 37, 7, 175, 33, 193, 132, 94, 57, 109, 11, 153, 88, 195, 160, 86, 21, 147, 66, 24, 104, 115, 121, 71, 91, 202, 50, 103, 113, 59, 58, 6, 137, 77, 85, 199, 172, 116, 173, 162, 76, 20, 110, 43, 5, 67, 154, 191, 83, 198, 87, 170, 25, 75, 70, 80, 52, 23, 161, 90, 165, 163, 14, 118, 48, 139, 125, 60, 171, 102, 114, 19, 174, 155, 164, 138, 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 { "33", "1 -0.36", "11 0.31", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.08", "17 0.08", "18 -0.15", "19 0.08", "2 -0.36", "20 -0.15", "21 -0.15", "22 0.16", "23 0.28", "25 0.28", "26 0.28", "3 -0.36", "31 0.4", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.87", "5 -0.62", "6 0.14", "7 0.37", "8 0.1", "9 -0.14" } }, { 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "1 5 acceptor", "6 10 11 13 16 18 21 rings", "6 5 8 10 11 15 22 rings", "6 9 12 14 17 19 20 rings" } } }, count { heavy-atom 26, 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 3 } } }