PC-Compounds ::= { { id { id cid 60167918 }, 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 }, element { f, f, f, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 19, 21, 21, 22, 22, 23, 24, 25, 25, 26, 27, 28, 28, 29 }, aid2 { 23, 24, 24, 10, 16, 32, 8, 13, 28, 16, 20, 20, 27, 9, 29, 11, 30, 31, 14, 15, 17, 20, 21, 18, 19, 18, 33, 19, 34, 23, 22, 24, 35, 36, 25, 37, 26, 38, 27, 39, 26, 40, 41, 42, 29, 43, 44 }, order { single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, single, double, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, double, single, 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 }, conformers { { x { { -16941, 10, -4 }, { -20434, 10, -4 }, { -11896, 10, -4 }, { -3719, 10, -4 }, { 46876, 10, -4 }, { -18022, 10, -4 }, { -35141, 10, -4 }, { 58147, 10, -4 }, { 66304, 10, -4 }, { 347, 10, -3 }, { 1497, 10, -3 }, { -32409, 10, -4 }, { 36308, 10, -4 }, { 26547, 10, -4 }, { 14063, 10, -4 }, { -14444, 10, -4 }, { -26757, 10, -4 }, { 37217, 10, -4 }, { 24732, 10, -4 }, { -28294, 10, -4 }, { -42191, 10, -4 }, { -30887, 10, -4 }, { -20649, 10, -4 }, { -16252, 10, -4 }, { -46321, 10, -4 }, { -4067, 10, -3 }, { -31038, 10, -4 }, { 47501, 10, -4 }, { 59933, 10, -4 }, { 7495, 10, -4 }, { -3014, 10, -4 }, { 232, 10, -4 }, { 27366, 10, -4 }, { 5113, 10, -4 }, { 46051, 10, -4 }, { 23459, 10, -4 }, { -46701, 10, -4 }, { -26631, 10, -4 }, { -7445, 10, -4 }, { -53938, 10, -4 }, { -43888, 10, -4 }, { -36513, 10, -4 }, { 3972, 10, -3 }, { 64557, 10, -4 } }, y { { 41437, 10, -4 }, { -13012, 10, -4 }, { -31382, 10, -4 }, { 30094, 10, -4 }, { -7144, 10, -4 }, { 1113, 10, -3 }, { 10268, 10, -4 }, { -1603, 10, -4 }, { -11532, 10, -4 }, { 24724, 10, -4 }, { 16285, 10, -4 }, { -7738, 10, -4 }, { 619, 10, -4 }, { 22364, 10, -4 }, { 2373, 10, -4 }, { 23239, 10, -4 }, { -19421, 10, -4 }, { 14531, 10, -4 }, { -5459, 10, -4 }, { 5294, 10, -4 }, { -848, 10, -3 }, { -31847, 10, -4 }, { 29428, 10, -4 }, { -19014, 10, -4 }, { -20908, 10, -4 }, { -32592, 10, -4 }, { 22403, 10, -4 }, { -20737, 10, -4 }, { -23318, 10, -4 }, { 33003, 10, -4 }, { 19167, 10, -4 }, { 37965, 10, -4 }, { 33194, 10, -4 }, { -2499, 10, -4 }, { 1966, 10, -3 }, { -16218, 10, -4 }, { 529, 10, -4 }, { -41082, 10, -4 }, { -13599, 10, -4 }, { -21487, 10, -4 }, { -42266, 10, -4 }, { 26462, 10, -4 }, { -27463, 10, -4 }, { -32886, 10, -4 } }, z { { 15002, 10, -4 }, { 23929, 10, -4 }, { 16196, 10, -4 }, { -6426, 10, -4 }, { 426, 10, -4 }, { -4977, 10, -4 }, { 11961, 10, -4 }, { 5177, 10, -4 }, { 8549, 10, -4 }, { -17523, 10, -4 }, { -12768, 10, -4 }, { -3337, 10, -4 }, { -3966, 10, -4 }, { -7911, 10, -4 }, { -13225, 10, -4 }, { -218, 10, -4 }, { 1773, 10, -4 }, { -351, 10, -3 }, { -8823, 10, -4 }, { 1487, 10, -4 }, { -13253, 10, -4 }, { -3032, 10, -4 }, { 10441, 10, -4 }, { 12405, 10, -4 }, { -18058, 10, -4 }, { -12949, 10, -4 }, { 162, 10, -2 }, { 613, 10, -4 }, { 5818, 10, -4 }, { -23498, 10, -4 }, { -24414, 10, -4 }, { -1388, 10, -4 }, { -7509, 10, -4 }, { -17002, 10, -4 }, { 204, 10, -4 }, { -9406, 10, -4 }, { -17348, 10, -4 }, { 794, 10, -4 }, { 8809, 10, -4 }, { -25779, 10, -4 }, { -16692, 10, -4 }, { 24637, 10, -4 }, { -2686, 10, -4 }, { 7709, 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 "039616EE00000004" }, { 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 { 830938, 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 { 35659, 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 { "10483366 6 18044633362229974341", "11135609 149 17553449855666501311", "11135926 11 17753062866862917764", "11552529 35 18341887438488956768", "11578080 2 15911096121701090497", "11720765 8 18054492876227707789", "12166972 35 17968092096527204599", "12553582 1 17767716075589949261", "12633257 1 18340215076924116372", "12788726 201 18198366064049549225", "13004483 165 18059291088766956079", "14068700 675 18339915000095530166", "14114207 22 17390216036888592159", "14844126 61 18341333310266538521", "14950920 106 18059003996137020432", "15250474 111 18410013230580485086", "15420108 30 17762616196783677209", "16728300 4 18191049931258754291", "17627616 140 17388526117381869234", "17857418 61 18335135393522893454", "19315092 285 17344622875376057347", "19319366 153 17401771220754041932", "20501277 246 15513954879058639810", "20775438 99 16972488913376465191", "20775530 9 18266191701718015532", "23559900 14 18189606323086546718", "23572383 38 18116702122602349274", "25265897 201 17484546454818718175", "255183 313 18198354957454260057", "4017518 198 17908139876202144087", "463206 1 18053099811574103407", "469060 322 15840971343680737933", "484985 159 18191572082352239214", "57527295 17 17623857130022053327", "57527585 103 17750541566346494691", "5924683 9 18343298145808111460", "6700243 42 16232484534168452239" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 5451, 10, -1 }, { 1213, 10, -2 }, { 465, 10, -2 }, { 171, 10, -2 }, { 1833, 10, -2 }, { 115, 10, -2 }, { 29, 10, -2 }, { -1022, 10, -2 }, { 63, 10, -2 }, { -336, 10, -2 }, { 76, 10, -2 }, { -146, 10, -2 }, { 1, 10, -1 }, { -297, 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 { 1204798, 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 { 2911, 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 { 4, 177, 190, 34, 53, 28, 170, 196, 95, 231, 145, 224, 127, 61, 131, 232, 159, 68, 161, 172, 84, 164, 29, 139, 6, 173, 217, 66, 132, 211, 175, 174, 106, 222, 76, 215, 148, 184, 117, 122, 35, 144, 138, 96, 154, 229, 192, 20, 142, 189, 165, 37, 220, 135, 160, 183, 120, 111, 45, 31, 208, 97, 230, 19, 225, 12, 210, 193, 67, 71, 73, 119, 155, 213, 214, 2, 140, 30, 77, 114, 69, 176, 78, 70, 146, 226, 151, 169, 201, 42, 156, 166, 130, 39, 186, 98, 7, 55, 203, 181, 216, 197, 36, 63, 51, 112, 9, 100, 233, 143, 25, 152, 90, 21, 72, 65, 123, 206, 168, 5, 200, 141, 185, 150, 46, 103, 13, 27, 158, 47, 57, 58, 107, 24, 93, 234, 15, 91, 212, 44, 3, 124, 121, 147, 171, 115, 88, 38, 180, 179, 202, 85, 99, 32, 133, 41, 59, 40, 83, 195, 1, 221, 125, 60, 204, 16, 75, 110, 219, 89, 128, 18, 26, 149, 52, 182, 74, 80, 82, 153, 102, 129, 22, 17, 23, 87, 62, 108, 101, 92, 235, 198, 48, 218, 43, 178, 109, 199, 113, 81, 104, 54, 118, 163, 86, 64, 126, 10, 194, 105, 79, 191, 49, 94, 33, 50, 209, 136, 228, 162, 223, 116, 227, 8, 56, 167, 187, 134, 11, 205, 207, 157, 137, 14, 188 } } } } }, 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 -0.19", "10 0.51", "11 -0.14", "13 -0.02", "14 -0.15", "15 -0.15", "16 0.41", "17 -0.14", "18 -0.15", "19 -0.15", "2 -0.34", "20 0.62", "21 -0.15", "22 -0.15", "23 0.19", "24 0.82", "25 -0.15", "26 -0.15", "27 0.16", "28 -0.3", "29 0.08", "3 -0.34", "32 0.4", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.87", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 0.59", "6 -0.62", "7 -0.62", "8 -0.42", "9 -0.23" } }, { 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 { 6, 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 { "7", "1 4 donor", "3 4 6 16 cation", "3 6 7 20 cation", "5 5 8 9 28 29 rings", "6 11 13 14 15 18 19 rings", "6 12 17 21 22 25 26 rings", "6 6 7 16 20 23 27 rings" } } }, count { heavy-atom 29, 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 } } }