PC-Compounds ::= { { id { id cid 56588816 }, 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 }, element { f, f, f, 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, 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, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 30, 30, 30 }, aid2 { 29, 29, 29, 17, 30, 17, 11, 12, 16, 9, 12, 12, 15, 32, 10, 13, 31, 11, 17, 14, 18, 19, 33, 34, 35, 20, 36, 37, 38, 39, 40, 21, 41, 22, 42, 23, 24, 25, 43, 25, 44, 26, 45, 27, 46, 47, 28, 29, 28, 48, 49, 50, 51, 52 }, order { single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 7, top 10, bottom 13, below 31, 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 }, conformers { { x { { 48344, 10, -4 }, { 61607, 10, -4 }, { 62333, 10, -4 }, { -51505, 10, -4 }, { -47646, 10, -4 }, { -10953, 10, -4 }, { -8826, 10, -4 }, { 7881, 10, -4 }, { -21797, 10, -4 }, { -29954, 10, -4 }, { -24544, 10, -4 }, { -4284, 10, -4 }, { -19803, 10, -4 }, { -32446, 10, -4 }, { 15499, 10, -4 }, { -3985, 10, -4 }, { -44007, 10, -4 }, { -29018, 10, -4 }, { -8756, 10, -4 }, { 25088, 10, -4 }, { -27187, 10, -4 }, { -6924, 10, -4 }, { 34631, 10, -4 }, { 2444, 10, -3 }, { -16139, 10, -4 }, { 43524, 10, -4 }, { 33334, 10, -4 }, { 42876, 10, -4 }, { 53724, 10, -4 }, { -65507, 10, -4 }, { -27456, 10, -4 }, { 11445, 10, -4 }, { -29519, 10, -4 }, { -43232, 10, -4 }, { -30858, 10, -4 }, { 9178, 10, -4 }, { 21403, 10, -4 }, { -3914, 10, -4 }, { -8549, 10, -4 }, { 6335, 10, -4 }, { -37663, 10, -4 }, { -1483, 10, -4 }, { -34362, 10, -4 }, { 1666, 10, -4 }, { 35214, 10, -4 }, { 17045, 10, -4 }, { -14714, 10, -4 }, { 3282, 10, -3 }, { 49705, 10, -4 }, { -70433, 10, -4 }, { -67197, 10, -4 }, { -69702, 10, -4 } }, y { { -8256, 10, -4 }, { 7432, 10, -4 }, { -1238, 10, -3 }, { -9835, 10, -4 }, { 2956, 10, -4 }, { -2218, 10, -3 }, { -4373, 10, -4 }, { -20079, 10, -4 }, { 1155, 10, -4 }, { -8098, 10, -4 }, { -19204, 10, -4 }, { -1507, 10, -3 }, { 1489, 10, -3 }, { -29016, 10, -4 }, { -13922, 10, -4 }, { -32686, 10, -4 }, { -4181, 10, -4 }, { 2507, 10, -3 }, { 17299, 10, -4 }, { -3875, 10, -4 }, { 3766, 10, -3 }, { 29887, 10, -4 }, { -7901, 10, -4 }, { 9474, 10, -4 }, { 40069, 10, -4 }, { 1419, 10, -4 }, { 18795, 10, -4 }, { 14767, 10, -4 }, { -2879, 10, -4 }, { -694, 10, -3 }, { 2522, 10, -4 }, { -28832, 10, -4 }, { -2833, 10, -3 }, { -27237, 10, -4 }, { -39266, 10, -4 }, { -9517, 10, -4 }, { -21616, 10, -4 }, { -4203, 10, -3 }, { -34609, 10, -4 }, { -29744, 10, -4 }, { 23346, 10, -4 }, { 9533, 10, -4 }, { 45588, 10, -4 }, { 31756, 10, -4 }, { -18304, 10, -4 }, { 12758, 10, -4 }, { 49869, 10, -4 }, { 2919, 10, -3 }, { 22186, 10, -4 }, { -12002, 10, -4 }, { 3831, 10, -4 }, { -10719, 10, -4 } }, z { { 2108, 10, -3 }, { 13955, 10, -4 }, { 5028, 10, -4 }, { -6679, 10, -4 }, { 12227, 10, -4 }, { 3919, 10, -4 }, { -12147, 10, -4 }, { -10344, 10, -4 }, { -7821, 10, -4 }, { 979, 10, -4 }, { 645, 10, -3 }, { -6258, 10, -4 }, { -1582, 10, -4 }, { 14805, 10, -4 }, { -20711, 10, -4 }, { 11496, 10, -4 }, { 3079, 10, -4 }, { -4029, 10, -4 }, { 6586, 10, -4 }, { -1495, 10, -3 }, { 169, 10, -3 }, { 12306, 10, -4 }, { -5607, 10, -4 }, { -18948, 10, -4 }, { 9858, 10, -4 }, { -26, 10, -3 }, { -13602, 10, -4 }, { -4258, 10, -4 }, { 9736, 10, -4 }, { -5998, 10, -4 }, { -17144, 10, -4 }, { -6661, 10, -4 }, { 25331, 10, -4 }, { 1435, 10, -3 }, { 11289, 10, -4 }, { -28518, 10, -4 }, { -2585, 10, -3 }, { 5793, 10, -4 }, { 2125, 10, -3 }, { 1372, 10, -3 }, { -10385, 10, -4 }, { 8768, 10, -4 }, { -216, 10, -4 }, { 18685, 10, -4 }, { -2491, 10, -4 }, { -26202, 10, -4 }, { 14316, 10, -4 }, { -16707, 10, -4 }, { -213, 10, -4 }, { -14341, 10, -4 }, { -693, 10, -3 }, { 3376, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "035F7A1000000002" }, { 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 { 837958, 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 { 30447, 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 { "10670039 82 18198366051322832324", "10930396 42 18194655254949134176", "12035758 1 18269007525965834099", "12128747 34 18199189478353103726", "12467345 10 17967526887620977682", "12596602 18 17968094278908128026", "12633257 1 18259990400640699574", "12788726 201 18338813289418494796", "13103583 49 17968089764960790312", "13402501 40 18131066051975899744", "13726171 33 18198930139353500488", "13965767 371 17537725391268231356", "14178342 30 18194972846406322988", "14341114 176 18186803599866341158", "14725015 67 18340759394961241921", "14787075 74 18411987974980946925", "14790565 3 17551529743272091369", "17349148 13 18408326583579488932", "17818456 19 18334577962507787530", "20600515 1 18263100927899620613", "20642791 105 18335697187782673517", "20715895 44 18186520978159769309", "21033648 29 17845921958594161394", "21591340 35 16976186025551042648", "21814621 53 16298385803629811277", "23557571 272 18271535203949359460", "23558518 356 18123767360984106133", "23559900 14 18264231199804252070", "3493558 16 17337579065029674762", "3680242 22 18335712636547188209", "3886686 26 17900257512003822450", "392239 28 18410582785908680097", "404807 14 15941723794685624611", "469060 322 18271541831052580481", "508706 21 18339939107894610236", "5104073 3 17969512678160691370", "6004065 56 17986948738634654029", "7226269 152 18408323289540103855", "9981440 41 18129091234698052862" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 56888, 10, -2 }, { 1225, 10, -2 }, { 406, 10, -2 }, { 166, 10, -2 }, { 793, 10, -2 }, { 266, 10, -2 }, { -6, 10, -2 }, { -186, 10, -2 }, { 253, 10, -2 }, { -361, 10, -2 }, { 155, 10, -2 }, { 138, 10, -2 }, { -31, 10, -2 }, { -3, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1220747, 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 { 3149, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 118, 147, 142, 63, 78, 126, 74, 134, 39, 13, 112, 143, 21, 128, 148, 1, 73, 26, 160, 94, 104, 115, 113, 75, 87, 137, 144, 105, 24, 139, 93, 51, 116, 152, 70, 103, 162, 149, 150, 154, 151, 62, 31, 33, 156, 71, 60, 131, 81, 121, 66, 44, 140, 79, 161, 102, 141, 130, 95, 97, 34, 47, 146, 30, 110, 99, 77, 109, 114, 6, 46, 98, 155, 136, 100, 17, 14, 35, 138, 25, 91, 29, 80, 158, 37, 119, 18, 117, 108, 92, 69, 40, 59, 45, 22, 12, 157, 4, 72, 89, 111, 83, 85, 106, 9, 101, 133, 124, 122, 132, 96, 3, 19, 23, 54, 52, 123, 28, 88, 127, 10, 64, 48, 50, 36, 125, 86, 7, 120, 15, 8, 38, 82, 32, 129, 159, 5, 55, 107, 11, 16, 41, 20, 27, 135, 90, 49, 68, 84, 67, 145, 65, 56, 153, 58, 57, 53, 43, 42, 76, 61 } } } } }, 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 { "40", "1 -0.34", "10 -0.12", "11 -0.04", "12 0.55", "13 -0.14", "14 0.14", "15 0.51", "16 0.37", "17 0.71", "18 -0.15", "19 -0.15", "2 -0.34", "20 -0.14", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.14", "27 -0.15", "28 -0.15", "29 1.16", "3 -0.34", "30 0.28", "32 0.4", "4 -0.43", "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 -0.57", "6 -0.52", "7 -0.7", "8 -0.82", "9 0.53" } }, { 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 { 74, 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 { "6", "1 5 acceptor", "1 8 donor", "4 6 7 8 12 cation", "6 13 18 19 21 22 25 rings", "6 20 23 24 26 27 28 rings", "6 6 7 9 10 11 12 rings" } } }, count { heavy-atom 30, 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 } } }