PC-Compounds ::= { { id { id cid 72675016 }, 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, 62, 63, 64, 65, 66 }, element { o, o, o, o, o, 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, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 24, 24, 26, 26, 27, 27, 28, 28, 28, 30, 30, 31, 32, 33, 33, 33, 34, 34, 34, 35, 35, 35 }, aid2 { 22, 56, 23, 25, 29, 33, 10, 31, 12, 17, 23, 18, 19, 25, 16, 21, 47, 25, 30, 57, 32, 12, 13, 14, 15, 36, 37, 16, 20, 18, 38, 39, 19, 40, 41, 17, 22, 42, 43, 44, 45, 46, 21, 24, 26, 48, 49, 28, 27, 50, 29, 51, 29, 52, 53, 54, 55, 31, 32, 34, 35, 58, 59, 60, 61, 62, 63, 64, 65, 66 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 17, above 6, top 16, bottom 22, below 42, 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, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66 }, conformers { { x { { -46666, 10, -4 }, { 6939, 10, -4 }, { 36284, 10, -4 }, { -61337, 10, -4 }, { 77252, 10, -4 }, { -12388, 10, -4 }, { 19553, 10, -4 }, { -4342, 10, -3 }, { 42233, 10, -4 }, { 78361, 10, -4 }, { -7204, 10, -4 }, { -4925, 10, -4 }, { -22193, 10, -4 }, { -1334, 10, -4 }, { -45, 10, -4 }, { -30729, 10, -4 }, { -27205, 10, -4 }, { 8961, 10, -4 }, { 15153, 10, -4 }, { -30209, 10, -4 }, { -43415, 10, -4 }, { -33066, 10, -4 }, { -5328, 10, -4 }, { -2765, 10, -3 }, { 33113, 10, -4 }, { -54072, 10, -4 }, { -38203, 10, -4 }, { -13469, 10, -4 }, { -51225, 10, -4 }, { 56394, 10, -4 }, { 64124, 10, -4 }, { 65777, 10, -4 }, { -74455, 10, -4 }, { 61179, 10, -4 }, { 63215, 10, -4 }, { -8485, 10, -4 }, { 5747, 10, -4 }, { -9218, 10, -4 }, { 3711, 10, -4 }, { -2636, 10, -4 }, { -3618, 10, -4 }, { -31273, 10, -4 }, { 13142, 10, -4 }, { 44, 10, -2 }, { 19385, 10, -4 }, { 19444, 10, -4 }, { -51611, 10, -4 }, { -27944, 10, -4 }, { -32365, 10, -4 }, { -17604, 10, -4 }, { -63964, 10, -4 }, { -36111, 10, -4 }, { -21129, 10, -4 }, { -1805, 10, -3 }, { -6912, 10, -4 }, { -50194, 10, -4 }, { 38812, 10, -4 }, { -77815, 10, -4 }, { -75185, 10, -4 }, { -81237, 10, -4 }, { 59163, 10, -4 }, { 69747, 10, -4 }, { 52698, 10, -4 }, { 72465, 10, -4 }, { 56721, 10, -4 }, { 58272, 10, -4 } }, y { { -3639, 10, -3 }, { -39464, 10, -4 }, { 20416, 10, -4 }, { 37539, 10, -4 }, { 7607, 10, -4 }, { -27948, 10, -4 }, { 919, 10, -3 }, { -7645, 10, -4 }, { 4597, 10, -4 }, { 4064, 10, -4 }, { -3226, 10, -4 }, { -17829, 10, -4 }, { -1393, 10, -4 }, { 652, 10, -3 }, { -1352, 10, -4 }, { -12248, 10, -4 }, { -26768, 10, -4 }, { 16291, 10, -4 }, { -468, 10, -4 }, { 10355, 10, -4 }, { 6094, 10, -4 }, { -33396, 10, -4 }, { -38214, 10, -4 }, { 24231, 10, -4 }, { 12052, 10, -4 }, { 14947, 10, -4 }, { 33206, 10, -4 }, { -4814, 10, -3 }, { 2861, 10, -3 }, { 5091, 10, -4 }, { 8185, 10, -4 }, { 2615, 10, -4 }, { 32199, 10, -4 }, { 11817, 10, -4 }, { -1147, 10, -4 }, { -18719, 10, -4 }, { -20254, 10, -4 }, { 12158, 10, -4 }, { 8, 10, -2 }, { -9419, 10, -4 }, { 7877, 10, -4 }, { -31592, 10, -4 }, { 22278, 10, -4 }, { 2331, 10, -3 }, { 2567, 10, -4 }, { -10222, 10, -4 }, { -13463, 10, -4 }, { -42828, 10, -4 }, { -26973, 10, -4 }, { 28115, 10, -4 }, { 10738, 10, -4 }, { 43873, 10, -4 }, { -52744, 10, -4 }, { -43194, 10, -4 }, { -56085, 10, -4 }, { -40633, 10, -4 }, { 43, 10, -4 }, { 26895, 10, -4 }, { 26012, 10, -4 }, { 4068, 10, -3 }, { 22528, 10, -4 }, { 9574, 10, -4 }, { 6142, 10, -4 }, { -1773, 10, -4 }, { 6225, 10, -4 }, { -10904, 10, -4 } }, z { { -11461, 10, -4 }, { 4574, 10, -4 }, { -12988, 10, -4 }, { 6044, 10, -4 }, { -4976, 10, -4 }, { -1357, 10, -4 }, { -1585, 10, -4 }, { 1289, 10, -4 }, { 3019, 10, -4 }, { 8416, 10, -4 }, { -38, 10, -2 }, { -9107, 10, -4 }, { -1803, 10, -4 }, { -14453, 10, -4 }, { 9864, 10, -4 }, { -783, 10, -4 }, { -1488, 10, -4 }, { -8768, 10, -4 }, { 8559, 10, -4 }, { 4, 10, -4 }, { 1814, 10, -4 }, { -13961, 10, -4 }, { 4987, 10, -4 }, { 395, 10, -4 }, { -4506, 10, -4 }, { 384, 10, -3 }, { 2412, 10, -4 }, { 12909, 10, -4 }, { 409, 10, -3 }, { 2493, 10, -4 }, { -8385, 10, -4 }, { 12662, 10, -4 }, { 7697, 10, -4 }, { -22316, 10, -4 }, { 26668, 10, -4 }, { -19463, 10, -4 }, { -9327, 10, -4 }, { -19571, 10, -4 }, { -22362, 10, -4 }, { 16833, 10, -4 }, { 14645, 10, -4 }, { 7461, 10, -4 }, { -16924, 10, -4 }, { -1716, 10, -4 }, { 18203, 10, -4 }, { 6024, 10, -4 }, { 2396, 10, -4 }, { -16143, 10, -4 }, { -22811, 10, -4 }, { -857, 10, -4 }, { 5143, 10, -4 }, { 2664, 10, -4 }, { 6623, 10, -4 }, { 21514, 10, -4 }, { 16606, 10, -4 }, { -19467, 10, -4 }, { 11415, 10, -4 }, { -1278, 10, -4 }, { 16707, 10, -4 }, { 9106, 10, -4 }, { -23227, 10, -4 }, { -28765, 10, -4 }, { -26256, 10, -4 }, { 32497, 10, -4 }, { 31503, 10, -4 }, { 27165, 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 "0454EEC800000003" }, { 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 { 935345, 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 { 71225, 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 { "10165383 225 18342177718439417985", "10190206 1 18343290480256807471", "10290309 65 18120932802643707813", "10319926 262 18272362118430012896", "10411042 1 17981321515655452903", "11007060 377 18342744017976239091", "11136131 41 18118122468799086763", "12107183 9 18334013887125495076", "12144603 126 18114186342221624004", "12788726 201 18194398016726367307", "14068700 675 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"4073 2 18337674226438677242", "5028188 123 18339087082128177908", "5265222 85 18269002054045240044", "5385378 56 18266464191976908705", "59755656 520 18409163298880144765", "6009941 240 18131632288307140208", "6058803 2 17825960492026413516", "6371380 46 18341887502676687352", "7226269 152 18060421309163426976", "9896288 288 18410302415303333507", "9981440 41 18335428941768614201" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 66603, 10, -2 }, { 1843, 10, -2 }, { 517, 10, -2 }, { 147, 10, -2 }, { 2652, 10, -2 }, { 56, 10, -1 }, { -12, 10, -2 }, { -1645, 10, -2 }, { -347, 10, -2 }, { -1052, 10, -2 }, { -53, 10, -2 }, { 253, 10, -2 }, { 15, 10, -2 }, { -294, 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 { 1443264, 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 { 3633, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 3, 86, 87, 149, 56, 69, 30, 114, 84, 74, 115, 146, 78, 111, 169, 127, 38, 128, 135, 97, 136, 126, 143, 58, 53, 166, 125, 131, 119, 81, 40, 91, 48, 104, 165, 93, 99, 70, 11, 157, 102, 153, 26, 94, 144, 19, 77, 45, 80, 173, 133, 34, 107, 82, 155, 141, 151, 64, 89, 52, 44, 85, 132, 28, 51, 108, 145, 7, 154, 62, 105, 60, 8, 61, 12, 122, 156, 98, 36, 106, 171, 16, 46, 47, 65, 66, 95, 160, 109, 152, 161, 67, 39, 168, 20, 147, 88, 54, 55, 49, 79, 72, 101, 167, 159, 4, 150, 148, 139, 172, 118, 137, 138, 92, 50, 32, 164, 59, 124, 96, 14, 41, 73, 68, 6, 42, 112, 76, 25, 21, 110, 31, 129, 33, 37, 17, 15, 162, 35, 71, 163, 23, 63, 113, 130, 170, 29, 100, 158, 134, 57, 22, 27, 121, 18, 43, 116, 90, 103, 1, 123, 13, 24, 2, 83, 142, 120, 10, 117, 75, 5, 9, 140 } } } } }, 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 { "38", "1 -0.68", "10 -0.41", "11 0.18", "12 0.3", "13 -0.18", "16 -0.33", "17 0.48", "18 0.3", "19 0.3", "2 -0.57", "21 -0.15", "22 0.28", "23 0.57", "24 -0.15", "25 0.69", "26 -0.15", "27 -0.15", "28 0.06", "29 0.08", "3 -0.57", "30 0.06", "31 -0.04", "32 0.11", "33 0.28", "34 0.18", "35 0.18", "4 -0.36", "47 0.27", "5 -0.02", "50 0.15", "51 0.15", "52 0.15", "56 0.4", "57 0.37", "6 -0.66", "7 -0.66", "8 0.03", "9 -0.49" } }, { 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 { 76, 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 { "14", "1 1 acceptor", "1 1 donor", "1 10 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 8 cation", "1 8 donor", "1 9 donor", "5 5 10 30 31 32 rings", "5 8 13 16 20 21 rings", "6 20 21 24 26 27 29 rings", "6 6 11 12 13 16 17 rings", "6 7 11 14 15 18 19 rings" } } }, count { heavy-atom 35, 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 } } }