PC-Compounds ::= { { id { id cid 60192335 }, 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 }, element { s, f, 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, 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, 1, 1, 2, 3, 3, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27, 27, 29, 30, 30, 31, 31, 32, 32, 33, 34, 34, 34 }, aid2 { 4, 5, 8, 26, 29, 22, 57, 28, 34, 11, 15, 20, 17, 18, 16, 21, 46, 11, 12, 13, 14, 35, 36, 17, 37, 38, 18, 39, 40, 16, 19, 16, 22, 41, 42, 43, 44, 45, 21, 23, 25, 47, 48, 24, 49, 50, 27, 51, 28, 52, 29, 30, 53, 54, 55, 28, 56, 31, 32, 58, 33, 59, 33, 60, 61, 62, 63, 64 }, order { double, double, single, single, single, single, 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, double, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 15, above 7, top 16, bottom 22, 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 }, conformers { { x { { 24925, 10, -4 }, { 27017, 10, -4 }, { -14925, 10, -4 }, { 2243, 10, -3 }, { 25923, 10, -4 }, { -6931, 10, -3 }, { 8558, 10, -4 }, { 13434, 10, -4 }, { -29012, 10, -4 }, { -1657, 10, -4 }, { 8454, 10, -4 }, { -2579, 10, -4 }, { 3186, 10, -4 }, { -15029, 10, -4 }, { -4456, 10, -4 }, { -15854, 10, -4 }, { 10159, 10, -4 }, { 15697, 10, -4 }, { -28245, 10, -4 }, { 19749, 10, -4 }, { -36758, 10, -4 }, { -549, 10, -3 }, { -33949, 10, -4 }, { -50566, 10, -4 }, { 32812, 10, -4 }, { 39582, 10, -4 }, { -47736, 10, -4 }, { -55916, 10, -4 }, { 35759, 10, -4 }, { 41973, 10, -4 }, { 47868, 10, -4 }, { 54083, 10, -4 }, { 5703, 10, -3 }, { -77153, 10, -4 }, { 5957, 10, -4 }, { 18439, 10, -4 }, { -4976, 10, -4 }, { -10777, 10, -4 }, { -4799, 10, -4 }, { 5044, 10, -4 }, { -524, 10, -3 }, { 8283, 10, -4 }, { 18473, 10, -4 }, { 24286, 10, -4 }, { 17748, 10, -4 }, { -3251, 10, -3 }, { 18504, 10, -4 }, { 20418, 10, -4 }, { 3855, 10, -4 }, { -8701, 10, -4 }, { -2782, 10, -3 }, { -56371, 10, -4 }, { 47816, 10, -4 }, { 38537, 10, -4 }, { 41797, 10, -4 }, { -52012, 10, -4 }, { -1565, 10, -3 }, { 39823, 10, -4 }, { 50158, 10, -4 }, { 61213, 10, -4 }, { 66456, 10, -4 }, { -87544, 10, -4 }, { -76874, 10, -4 }, { -74337, 10, -4 } }, y { { -43674, 10, -4 }, { 33498, 10, -4 }, { 45199, 10, -4 }, { -53661, 10, -4 }, { -47122, 10, -4 }, { -7449, 10, -4 }, { 17159, 10, -4 }, { -31075, 10, -4 }, { 18246, 10, -4 }, { -6252, 10, -4 }, { 3777, 10, -4 }, { -18921, 10, -4 }, { -10391, 10, -4 }, { 878, 10, -4 }, { 242, 10, -2 }, { 14637, 10, -4 }, { -27356, 10, -4 }, { -19156, 10, -4 }, { -3858, 10, -4 }, { 24983, 10, -4 }, { 7233, 10, -4 }, { 36071, 10, -4 }, { -16402, 10, -4 }, { 6358, 10, -4 }, { 21285, 10, -4 }, { -34769, 10, -4 }, { -17426, 10, -4 }, { -6202, 10, -4 }, { 25826, 10, -4 }, { 133, 10, -2 }, { 22383, 10, -4 }, { 9858, 10, -4 }, { 14399, 10, -4 }, { 4424, 10, -4 }, { 4875, 10, -4 }, { -635, 10, -4 }, { -16158, 10, -4 }, { -2535, 10, -3 }, { -15992, 10, -4 }, { -1541, 10, -4 }, { 27728, 10, -4 }, { -36373, 10, -4 }, { -21973, 10, -4 }, { -13372, 10, -4 }, { -22358, 10, -4 }, { 27694, 10, -4 }, { 35762, 10, -4 }, { 2392, 10, -3 }, { 41595, 10, -4 }, { 32901, 10, -4 }, { -25323, 10, -4 }, { 15478, 10, -4 }, { -41966, 10, -4 }, { -3056, 10, -3 }, { -27086, 10, -4 }, { -27138, 10, -4 }, { 52541, 10, -4 }, { 9697, 10, -4 }, { 25917, 10, -4 }, { 3636, 10, -4 }, { 11714, 10, -4 }, { 159, 10, -3 }, { 8669, 10, -4 }, { 11725, 10, -4 } }, z { { 2417, 10, -4 }, { 15546, 10, -4 }, { -2493, 10, -4 }, { -7735, 10, -4 }, { 16422, 10, -4 }, { 6102, 10, -4 }, { -51, 10, -2 }, { 667, 10, -4 }, { -3957, 10, -4 }, { -4691, 10, -4 }, { -11478, 10, -4 }, { -13597, 10, -4 }, { 9464, 10, -4 }, { -3544, 10, -4 }, { -6979, 10, -4 }, { -4727, 10, -4 }, { -13388, 10, -4 }, { 9322, 10, -4 }, { -651, 10, -4 }, { -10476, 10, -4 }, { -1162, 10, -4 }, { 272, 10, -3 }, { 2448, 10, -4 }, { 997, 10, -4 }, { -3966, 10, -4 }, { -2114, 10, -4 }, { 4666, 10, -4 }, { 3904, 10, -4 }, { 8887, 10, -4 }, { -10814, 10, -4 }, { 14895, 10, -4 }, { -4807, 10, -4 }, { 8048, 10, -4 }, { 5175, 10, -4 }, { -22139, 10, -4 }, { -11157, 10, -4 }, { -23945, 10, -4 }, { -10252, 10, -4 }, { 14526, 10, -4 }, { 1568, 10, -3 }, { -17366, 10, -4 }, { -19311, 10, -4 }, { -18022, 10, -4 }, { 5815, 10, -4 }, { 19593, 10, -4 }, { -478, 10, -3 }, { -8958, 10, -4 }, { -21397, 10, -4 }, { 3891, 10, -4 }, { 12715, 10, -4 }, { 3278, 10, -4 }, { 361, 10, -4 }, { -2201, 10, -4 }, { -12113, 10, -4 }, { 5296, 10, -4 }, { 7034, 10, -4 }, { 3842, 10, -4 }, { -2084, 10, -3 }, { 24905, 10, -4 }, { -10136, 10, -4 }, { 12727, 10, -4 }, { 7148, 10, -4 }, { -4919, 10, -4 }, { 1284, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0396764F00000001" }, { 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 { 898797, 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 { 66162, 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 { "10006869 2 18272088250019562461", "10050765 1 18264772056931107765", "10290309 65 18338783607601528420", "1100329 8 18050286169702317365", "11135926 11 18410004468931708023", "11534866 41 17968668228389522003", "11578080 2 16806709695367613663", "11719270 70 18335985376008740063", "11963148 33 18261953067678274619", "12058002 1 17386875874555081100", "12839892 36 18263919002720081443", "12925494 130 18196363719661937265", "13140716 1 18195525015886368572", "13540713 4 18042114359441738277", "13692114 37 18120934168680931755", "14028597 1 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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, 20, 7, 12, 19, 15, 13, 16, 24, 18, 10, 11, 9, 25, 23, 14, 22, 17, 21, 6, 5, 3, 4, 2, 8 } } } } }, 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 1.33", "10 0.18", "11 0.27", "14 -0.18", "15 0.45", "16 -0.33", "17 0.36", "18 0.36", "2 -0.19", "20 0.41", "21 -0.15", "22 0.28", "23 -0.15", "24 -0.15", "25 -0.14", "26 0.11", "27 -0.15", "28 0.08", "29 0.19", "3 -0.68", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 0.28", "4 -0.65", "46 0.27", "5 -0.65", "51 0.15", "52 0.15", "56 0.15", "57 0.4", "58 0.15", "59 0.15", "6 -0.36", "60 0.15", "61 0.15", "7 -0.81", "8 -0.85", "9 0.03" } }, { 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 { 66, 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 { "13", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "1 9 cation", "1 9 donor", "5 9 14 16 19 21 rings", "6 19 21 23 24 27 28 rings", "6 25 29 30 31 32 33 rings", "6 7 10 11 14 15 16 rings", "6 8 10 12 13 17 18 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 } } }