PC-Compounds ::= { { id { id cid 70366090 }, 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 }, element { o, 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, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24 }, aid2 { 13, 6, 7, 10, 11, 13, 14, 12, 19, 25, 50, 51, 8, 26, 27, 9, 28, 29, 9, 30, 31, 32, 33, 11, 34, 35, 12, 36, 15, 16, 37, 38, 39, 18, 40, 17, 41, 42, 21, 22, 20, 43, 20, 44, 45, 23, 46, 24, 47, 25, 48, 25, 49 }, order { double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 11, above 3, top 10, bottom 12, below 36, 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 }, conformers { { x { { 5377, 10, -4 }, { -24944, 10, -4 }, { -9397, 10, -4 }, { -15352, 10, -4 }, { 65601, 10, -4 }, { -38137, 10, -4 }, { -23059, 10, -4 }, { -38238, 10, -4 }, { -28356, 10, -4 }, { -23875, 10, -4 }, { -21211, 10, -4 }, { -20106, 10, -4 }, { 3367, 10, -4 }, { -11637, 10, -4 }, { -23916, 10, -4 }, { 14875, 10, -4 }, { 28286, 10, -4 }, { -22769, 10, -4 }, { -14379, 10, -4 }, { -17918, 10, -4 }, { 36037, 10, -4 }, { 32927, 10, -4 }, { 4843, 10, -3 }, { 45321, 10, -4 }, { 53072, 10, -4 }, { -46234, 10, -4 }, { -39622, 10, -4 }, { -12554, 10, -4 }, { -28953, 10, -4 }, { -34889, 10, -4 }, { -48259, 10, -4 }, { -33134, 10, -4 }, { -20234, 10, -4 }, { -15702, 10, -4 }, { -32871, 10, -4 }, { -29893, 10, -4 }, { -18793, 10, -4 }, { -2689, 10, -4 }, { -15901, 10, -4 }, { -27676, 10, -4 }, { 12987, 10, -4 }, { 15316, 10, -4 }, { -25646, 10, -4 }, { -10539, 10, -4 }, { -16936, 10, -4 }, { 32517, 10, -4 }, { 26967, 10, -4 }, { 54374, 10, -4 }, { 48824, 10, -4 }, { 68974, 10, -4 }, { 7123, 10, -3 } }, y { { -2952, 10, -4 }, { 19371, 10, -4 }, { 279, 10, -4 }, { -20523, 10, -4 }, { 3173, 10, -4 }, { 22524, 10, -4 }, { 28784, 10, -4 }, { 37738, 10, -4 }, { 41852, 10, -4 }, { 5503, 10, -4 }, { -3793, 10, -4 }, { -18273, 10, -4 }, { 393, 10, -4 }, { 4279, 10, -4 }, { -28295, 10, -4 }, { 4911, 10, -4 }, { 445, 10, -3 }, { -41474, 10, -4 }, { -33457, 10, -4 }, { -4419, 10, -3 }, { -7133, 10, -4 }, { 15607, 10, -4 }, { -7557, 10, -4 }, { 15183, 10, -4 }, { 3601, 10, -4 }, { 18851, 10, -4 }, { 1852, 10, -3 }, { 29652, 10, -4 }, { 25925, 10, -4 }, { 41598, 10, -4 }, { 41704, 10, -4 }, { 47966, 10, -4 }, { 47748, 10, -4 }, { 4757, 10, -4 }, { 2282, 10, -4 }, { -3121, 10, -4 }, { 12553, 10, -4 }, { 7499, 10, -4 }, { -4244, 10, -4 }, { -26087, 10, -4 }, { 15179, 10, -4 }, { -1518, 10, -4 }, { -49614, 10, -4 }, { -35037, 10, -4 }, { -54386, 10, -4 }, { -15898, 10, -4 }, { 24679, 10, -4 }, { -16643, 10, -4 }, { 23941, 10, -4 }, { 11263, 10, -4 }, { -5218, 10, -4 } }, z { { -5915, 10, -4 }, { -3299, 10, -4 }, { 11663, 10, -4 }, { -12423, 10, -4 }, { -11476, 10, -4 }, { 217, 10, -3 }, { -14335, 10, -4 }, { 2255, 10, -4 }, { -8615, 10, -4 }, { -7582, 10, -4 }, { 437, 10, -3 }, { 3, 10, -3 }, { 5794, 10, -4 }, { 25585, 10, -4 }, { 8807, 10, -4 }, { 14662, 10, -4 }, { 7759, 10, -4 }, { 4527, 10, -4 }, { -16233, 10, -4 }, { -8217, 10, -4 }, { 8338, 10, -4 }, { 791, 10, -4 }, { 1951, 10, -4 }, { -5594, 10, -4 }, { -5014, 10, -4 }, { -4267, 10, -4 }, { 12242, 10, -4 }, { -17283, 10, -4 }, { -23143, 10, -4 }, { 11956, 10, -4 }, { 338, 10, -4 }, { -16337, 10, -4 }, { -4202, 10, -4 }, { -14859, 10, -4 }, { -13014, 10, -4 }, { 11073, 10, -4 }, { 25735, 10, -4 }, { 30876, 10, -4 }, { 30968, 10, -4 }, { 18739, 10, -4 }, { 18018, 10, -4 }, { 23534, 10, -4 }, { 11113, 10, -4 }, { -26257, 10, -4 }, { -11763, 10, -4 }, { 13712, 10, -4 }, { 247, 10, -4 }, { 2469, 10, -4 }, { -10997, 10, -4 }, { -16521, 10, -4 }, { -11053, 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 "0431B38A00000001" }, { 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 { 740398, 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 { 406, 10, -1 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10165383 225 18200882764761597417", "105312 117 18340771433970714004", "107951 10 18270681961330114863", "11101153 10 17829330534158433988", "11763715 3 17900559061493267278", "12160290 23 18119214420946376049", "12714826 92 18129379469969092402", "12788726 201 18261659480787670715", "13004483 165 18194391423787979219", "13257819 37 18337383860452370317", "133893 2 17265257562509683281", "13583140 156 17916855941774029816", "13681431 1 17256223369448750923", "13690498 29 18268158724379507886", "14251757 5 18413109450697493160", "14713325 29 18335706035578203571", "14955137 171 17901677286890313475", "15163728 17 18051983523650886613", "15230672 131 18192719947777797086", "15463212 79 18261381239609759802", "15664445 248 17330838431274387621", "15842332 3 17750772438091701714", "1813 80 17693393534464044015", "18785283 64 17687743840320191483", "19958102 18 18342171137736546134", "20101258 96 18119538875186077305", "20775438 99 17263513024172453869", "21120745 212 18120102924809615821", "21756936 100 17531252729698539640", "22393880 68 18411702110837738282", "22907989 373 18265880518589766399", "23366157 5 17544746834342879957", "3057174 1 18051394189944819111", "3388396 114 17466808381899877156", "340366 18 18191025599973518430", "3610482 184 17749973123614568676", "4015057 19 16343121598536735832", "4058900 60 17981335490845765153", "44062 13 18412829101371199902", "484985 159 16056603183121390319", "508706 21 18271813427768001870", "531348 171 18335425643360564610", "58260988 587 17835252147324124225", "59755656 520 17988097585771180697", "633830 44 17385447609867881042", "6700243 42 17838940171046950990", "6786 2 18267021644477465319", "7399639 24 17696177485363673008", "81228 2 17979604009514089243" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 48869, 10, -2 }, { 989, 10, -2 }, { 555, 10, -2 }, { 154, 10, -2 }, { 195, 10, -1 }, { 235, 10, -2 }, { -44, 10, -2 }, { -526, 10, -2 }, { 227, 10, -2 }, { -1029, 10, -2 }, { 201, 10, -2 }, { -36, 10, -2 }, { 15, 10, -2 }, { -1, 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 { 1032196, 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 { 2744, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 162, 91, 233, 198, 82, 39, 102, 169, 37, 151, 106, 130, 67, 148, 136, 218, 96, 129, 80, 14, 154, 27, 235, 173, 55, 104, 189, 51, 215, 12, 83, 214, 240, 33, 20, 105, 38, 192, 225, 88, 177, 75, 223, 144, 59, 158, 184, 167, 70, 212, 45, 182, 108, 124, 94, 101, 201, 206, 209, 135, 245, 164, 125, 226, 188, 52, 36, 23, 13, 117, 165, 119, 127, 159, 241, 227, 183, 181, 122, 237, 63, 232, 244, 79, 133, 85, 95, 89, 110, 152, 205, 118, 146, 28, 145, 72, 17, 10, 157, 242, 15, 93, 229, 98, 40, 234, 2, 54, 174, 78, 213, 92, 220, 175, 128, 239, 134, 161, 74, 30, 210, 247, 44, 6, 9, 81, 68, 53, 77, 224, 120, 228, 123, 58, 222, 7, 191, 103, 219, 172, 203, 65, 29, 186, 18, 112, 180, 35, 199, 62, 221, 76, 204, 137, 115, 246, 48, 47, 230, 87, 142, 195, 185, 69, 8, 126, 131, 197, 84, 43, 193, 194, 21, 26, 57, 111, 211, 141, 202, 116, 19, 139, 100, 140, 49, 178, 73, 121, 50, 5, 149, 64, 163, 56, 41, 61, 171, 3, 132, 176, 90, 42, 156, 231, 114, 153, 207, 216, 155, 166, 243, 190, 86, 97, 71, 170, 238, 113, 138, 32, 22, 147, 66, 200, 16, 24, 25, 150, 4, 168, 46, 11, 187, 99, 160, 107, 143, 109, 60, 179, 31, 34, 208, 217, 196, 236 } } } } }, 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 -0.57", "10 0.27", "11 0.44", "12 0.17", "13 0.57", "14 0.3", "15 -0.15", "16 0.2", "17 -0.14", "18 -0.15", "19 0.16", "2 -0.81", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.1", "3 -0.66", "4 -0.62", "40 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.9", "50 0.4", "51 0.4", "6 0.27", "7 0.27" } }, { 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 { "8", "1 1 acceptor", "1 2 cation", "1 4 acceptor", "1 5 cation", "1 5 donor", "5 2 6 7 8 9 rings", "6 17 21 22 23 24 25 rings", "6 4 12 15 18 19 20 rings" } } }, count { heavy-atom 25, 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 1 } } }