PC-Compounds ::= { { id { id cid 60193802 }, 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, 67 }, element { o, o, o, 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, 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, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 16, 16, 18, 18, 19, 19, 19, 20, 20, 21, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 26, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 32, 32, 33, 33, 34, 34, 34 }, aid2 { 17, 23, 60, 22, 32, 33, 31, 34, 10, 11, 17, 12, 15, 22, 14, 21, 26, 10, 11, 12, 13, 35, 36, 37, 38, 39, 40, 14, 18, 15, 23, 41, 17, 19, 20, 42, 21, 25, 20, 43, 44, 45, 46, 27, 24, 47, 48, 28, 29, 49, 30, 50, 51, 52, 53, 31, 54, 32, 55, 56, 33, 57, 58, 31, 59, 61, 62, 63, 64, 65, 66, 67 }, order { double, single, single, double, single, single, single, single, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 15, above 7, top 14, bottom 23, below 41, parity clockwise, 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, 67 }, conformers { { x { { -17904, 10, -4 }, { 3175, 10, -3 }, { 36516, 10, -4 }, { 57522, 10, -4 }, { -5299, 10, -3 }, { -11868, 10, -4 }, { 2, 10, 0 }, { -6514, 10, -4 }, { -1855, 10, -4 }, { -11733, 10, -4 }, { -1112, 10, -4 }, { 11184, 10, -4 }, { -7613, 10, -4 }, { 771, 10, -4 }, { 15266, 10, -4 }, { -29678, 10, -4 }, { -19267, 10, -4 }, { -20383, 10, -4 }, { -34183, 10, -4 }, { -2578, 10, -3 }, { -19424, 10, -4 }, { 32385, 10, -4 }, { 17862, 10, -4 }, { 40937, 10, -4 }, { -32693, 10, -4 }, { -143, 10, -3 }, { -30189, 10, -4 }, { 37325, 10, -4 }, { 55784, 10, -4 }, { -43527, 10, -4 }, { -42281, 10, -4 }, { 43431, 10, -4 }, { 60777, 10, -4 }, { -51084, 10, -4 }, { -7703, 10, -4 }, { -21462, 10, -4 }, { -3816, 10, -4 }, { 8075, 10, -4 }, { 16124, 10, -4 }, { 9213, 10, -4 }, { 205, 10, -2 }, { -37319, 10, -4 }, { -29564, 10, -4 }, { -44641, 10, -4 }, { -3058, 10, -3 }, { -15512, 10, -4 }, { 12604, 10, -4 }, { 14765, 10, -4 }, { 39539, 10, -4 }, { -33954, 10, -4 }, { -5882, 10, -4 }, { 9392, 10, -4 }, { -4128, 10, -4 }, { -28702, 10, -4 }, { 4132, 10, -3 }, { 26482, 10, -4 }, { 57974, 10, -4 }, { 61418, 10, -4 }, { -52994, 10, -4 }, { 33206, 10, -4 }, { 3887, 10, -3 }, { 41729, 10, -4 }, { 71694, 10, -4 }, { 5696, 10, -3 }, { -60595, 10, -4 }, { -43638, 10, -4 }, { -48777, 10, -4 } }, y { { -40476, 10, -4 }, { 20706, 10, -4 }, { -14804, 10, -4 }, { -2429, 10, -4 }, { 32224, 10, -4 }, { -26553, 10, -4 }, { 844, 10, -4 }, { 26289, 10, -4 }, { -10001, 10, -4 }, { -204, 10, -2 }, { -1853, 10, -3 }, { -9353, 10, -4 }, { 4276, 10, -4 }, { 15082, 10, -4 }, { 1499, 10, -3 }, { -42824, 10, -4 }, { -36539, 10, -4 }, { 8803, 10, -4 }, { -56821, 10, -4 }, { -54075, 10, -4 }, { 22765, 10, -4 }, { -318, 10, -3 }, { 21292, 10, -4 }, { 7506, 10, -4 }, { 277, 10, -3 }, { 39853, 10, -4 }, { 30891, 10, -4 }, { 9272, 10, -4 }, { 4373, 10, -4 }, { 10792, 10, -4 }, { 24642, 10, -4 }, { -1629, 10, -4 }, { -6103, 10, -4 }, { 46349, 10, -4 }, { -27126, 10, -4 }, { -16708, 10, -4 }, { -13534, 10, -4 }, { -24294, 10, -4 }, { -19124, 10, -4 }, { -6403, 10, -4 }, { 20707, 10, -4 }, { -35998, 10, -4 }, { -62308, 10, -4 }, { -59186, 10, -4 }, { -54589, 10, -4 }, { -57523, 10, -4 }, { 1597, 10, -3 }, { 31772, 10, -4 }, { 16999, 10, -4 }, { -8005, 10, -4 }, { 45284, 10, -4 }, { 39898, 10, -4 }, { 44576, 10, -4 }, { 41606, 10, -4 }, { 18945, 10, -4 }, { 9543, 10, -4 }, { 1194, 10, -4 }, { 1363, 10, -3 }, { 6065, 10, -4 }, { 2472, 10, -3 }, { -11407, 10, -4 }, { 724, 10, -4 }, { -6731, 10, -4 }, { -16147, 10, -4 }, { 50797, 10, -4 }, { 49206, 10, -4 }, { 50399, 10, -4 } }, z { { -1732, 10, -3 }, { 2606, 10, -3 }, { 451, 10, -3 }, { -23298, 10, -4 }, { -10572, 10, -4 }, { -5, 10, -3 }, { 9435, 10, -4 }, { 3373, 10, -4 }, { 733, 10, -3 }, { 13071, 10, -4 }, { -5569, 10, -4 }, { 155, 10, -2 }, { 4911, 10, -4 }, { 6231, 10, -4 }, { 9768, 10, -4 }, { 2868, 10, -4 }, { -5779, 10, -4 }, { 79, 10, -3 }, { -126, 10, -4 }, { 12, 10, -1 }, { 3, 10, -4 }, { 4313, 10, -4 }, { 23442, 10, -4 }, { -1849, 10, -4 }, { -2517, 10, -4 }, { 3227, 10, -4 }, { -3756, 10, -4 }, { -16597, 10, -4 }, { -13, 10, -4 }, { -6293, 10, -4 }, { -6874, 10, -4 }, { -25332, 10, -4 }, { -9911, 10, -4 }, { -10976, 10, -4 }, { 20718, 10, -4 }, { 16396, 10, -4 }, { -14918, 10, -4 }, { -7029, 10, -4 }, { 15798, 10, -4 }, { 25871, 10, -4 }, { 2101, 10, -4 }, { 647, 10, -3 }, { -824, 10, -3 }, { 1429, 10, -4 }, { 21695, 10, -4 }, { 11898, 10, -4 }, { 31443, 10, -4 }, { 23804, 10, -4 }, { 3319, 10, -4 }, { -2215, 10, -4 }, { -5147, 10, -4 }, { 1864, 10, -4 }, { 12704, 10, -4 }, { -4058, 10, -4 }, { -19907, 10, -4 }, { -18141, 10, -4 }, { 10247, 10, -4 }, { -1787, 10, -4 }, { -8798, 10, -4 }, { 34795, 10, -4 }, { -23397, 10, -4 }, { -35888, 10, -4 }, { -9272, 10, -4 }, { -7852, 10, -4 }, { -14086, 10, -4 }, { -18484, 10, -4 }, { -1063, 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 "03967C0A00000001" }, { 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 { 970082, 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 { 61084, 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 { "10258939 38 17908131432997995272", "10721379 63 17330282667080833997", "10815517 723 18270412714969756227", "11386260 185 17546713212448931943", "11578080 2 17558825332795194616", "11991303 11 18260554394134121415", "12202916 173 17630595740309290158", "12422481 6 17699308847214079843", 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value fval { 1426805, 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 { 3578, 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, 6, 26, 10, 23, 17, 3, 25, 28, 24, 4, 12, 15, 22, 16, 20, 11, 13, 21, 18, 19, 14, 9, 2, 8, 5, 27, 7 } } } } }, 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 -0.57", "10 0.22", "11 0.22", "12 0.3", "13 -0.16", "14 -0.33", "15 0.48", "16 -0.1", "17 0.63", "19 -0.2", "2 -0.68", "20 -0.2", "21 -0.15", "22 0.57", "23 0.28", "24 0.06", "25 -0.15", "26 0.26", "27 -0.15", "3 -0.57", "30 -0.15", "31 0.08", "32 0.28", "33 0.28", "34 0.28", "4 -0.56", "42 0.1", "43 0.1", "44 0.1", "45 0.1", "46 0.1", "5 -0.36", "50 0.15", "54 0.15", "59 0.15", "6 -0.51", "60 0.4", "7 -0.66", "8 0.05", "9 0.16" } }, { 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 { 9, 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 8 cation", "4 6 9 10 11 rings", "5 8 13 14 18 21 rings", "6 18 21 25 27 30 31 rings", "6 4 24 28 29 32 33 rings", "6 7 9 12 13 14 15 rings" } } }, count { heavy-atom 34, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }