PC-Compounds ::= { { id { id cid 69925015 }, 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 }, element { o, o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 18, 18, 19, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 29, 30, 30, 30, 31, 31, 32, 33, 33, 33 }, aid2 { 17, 51, 17, 20, 33, 9, 15, 46, 14, 16, 17, 15, 22, 19, 29, 30, 10, 11, 14, 34, 12, 13, 35, 12, 36, 37, 13, 38, 39, 40, 41, 42, 43, 44, 45, 18, 20, 21, 19, 47, 23, 24, 25, 48, 23, 26, 27, 28, 49, 28, 50, 31, 52, 32, 53, 54, 55, 56, 57, 58, 59, 60, 32, 61, 62, 63, 64, 65 }, order { 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, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, 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, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65 }, conformers { { x { { -538, 10, -2 }, { -65066, 10, -4 }, { -45133, 10, -4 }, { 15017, 10, -4 }, { -4338, 10, -3 }, { 30017, 10, -4 }, { 5418, 10, -3 }, { -2194, 10, -3 }, { 5958, 10, -4 }, { -13234, 10, -4 }, { -13285, 10, -4 }, { -252, 10, -3 }, { -2682, 10, -4 }, { -32213, 10, -4 }, { 26752, 10, -4 }, { -43034, 10, -4 }, { -54859, 10, -4 }, { 34432, 10, -4 }, { 46227, 10, -4 }, { -43913, 10, -4 }, { -4179, 10, -3 }, { 41469, 10, -4 }, { 49985, 10, -4 }, { -43548, 10, -4 }, { -41424, 10, -4 }, { 45207, 10, -4 }, { 61864, 10, -4 }, { -42303, 10, -4 }, { 64446, 10, -4 }, { 52161, 10, -4 }, { 57017, 10, -4 }, { 65358, 10, -4 }, { -45964, 10, -4 }, { -27194, 10, -4 }, { 11831, 10, -4 }, { -8393, 10, -4 }, { -19199, 10, -4 }, { -19615, 10, -4 }, { -849, 10, -3 }, { 3709, 10, -4 }, { -7537, 10, -4 }, { -7742, 10, -4 }, { 3598, 10, -4 }, { -27607, 10, -4 }, { -35777, 10, -4 }, { 11321, 10, -4 }, { 31414, 10, -4 }, { -41205, 10, -4 }, { -44176, 10, -4 }, { -4048, 10, -3 }, { -61753, 10, -4 }, { 38842, 10, -4 }, { 68621, 10, -4 }, { -42023, 10, -4 }, { 59934, 10, -4 }, { 70175, 10, -4 }, { 71572, 10, -4 }, { 55556, 10, -4 }, { 41561, 10, -4 }, { 57642, 10, -4 }, { 59665, 10, -4 }, { 74547, 10, -4 }, { -46893, 10, -4 }, { -36807, 10, -4 }, { -54945, 10, -4 } }, y { { 26948, 10, -4 }, { 7722, 10, -4 }, { -11927, 10, -4 }, { 16965, 10, -4 }, { 7942, 10, -4 }, { 255, 10, -3 }, { 3254, 10, -4 }, { 16734, 10, -4 }, { 17412, 10, -4 }, { 411, 10, -3 }, { 29328, 10, -4 }, { 4677, 10, -4 }, { 30018, 10, -4 }, { 16101, 10, -4 }, { 9672, 10, -4 }, { -6411, 10, -4 }, { 13432, 10, -4 }, { 10155, 10, -4 }, { 2849, 10, -4 }, { -15825, 10, -4 }, { -10617, 10, -4 }, { -4531, 10, -4 }, { -4667, 10, -4 }, { -29445, 10, -4 }, { -24238, 10, -4 }, { -12, 10, -1 }, { -12172, 10, -4 }, { -33653, 10, -4 }, { 13341, 10, -4 }, { -6463, 10, -4 }, { -19462, 10, -4 }, { -19549, 10, -4 }, { -22252, 10, -4 }, { 17332, 10, -4 }, { 18139, 10, -4 }, { 2793, 10, -4 }, { -4845, 10, -4 }, { 38263, 10, -4 }, { 29626, 10, -4 }, { -4317, 10, -4 }, { 4259, 10, -4 }, { 31415, 10, -4 }, { 38871, 10, -4 }, { 12401, 10, -4 }, { 26182, 10, -4 }, { 19699, 10, -4 }, { 16023, 10, -4 }, { -3423, 10, -4 }, { -37332, 10, -4 }, { -27515, 10, -4 }, { 30699, 10, -4 }, { -12096, 10, -4 }, { -12439, 10, -4 }, { -44256, 10, -4 }, { 22986, 10, -4 }, { 14567, 10, -4 }, { 10743, 10, -4 }, { -16375, 10, -4 }, { -7146, 10, -4 }, { -3796, 10, -4 }, { -25189, 10, -4 }, { -25332, 10, -4 }, { -17357, 10, -4 }, { -28254, 10, -4 }, { -2838, 10, -3 } }, z { { 2815, 10, -4 }, { 4834, 10, -4 }, { 14913, 10, -4 }, { 1412, 10, -4 }, { -5372, 10, -4 }, { 12363, 10, -4 }, { -21948, 10, -4 }, { 2239, 10, -4 }, { 12719, 10, -4 }, { 2345, 10, -4 }, { 98, 10, -3 }, { 13247, 10, -4 }, { 11978, 10, -4 }, { -9052, 10, -4 }, { 1336, 10, -4 }, { -8346, 10, -4 }, { 1129, 10, -4 }, { -10121, 10, -4 }, { -10249, 10, -4 }, { 1908, 10, -4 }, { -21587, 10, -4 }, { 1221, 10, -3 }, { 965, 10, -4 }, { -1077, 10, -4 }, { -24574, 10, -4 }, { 23348, 10, -4 }, { 115, 10, -3 }, { -14318, 10, -4 }, { -23439, 10, -4 }, { -32479, 10, -4 }, { 23535, 10, -4 }, { 12425, 10, -4 }, { 24712, 10, -4 }, { 11877, 10, -4 }, { 21966, 10, -4 }, { -7414, 10, -4 }, { 4129, 10, -4 }, { 1631, 10, -4 }, { -888, 10, -3 }, { 12617, 10, -4 }, { 23006, 10, -4 }, { 21618, 10, -4 }, { 10403, 10, -4 }, { -18289, 10, -4 }, { -11456, 10, -4 }, { -7635, 10, -4 }, { -18747, 10, -4 }, { -29711, 10, -4 }, { 6338, 10, -4 }, { -34885, 10, -4 }, { 7163, 10, -4 }, { 32178, 10, -4 }, { -7359, 10, -4 }, { -16657, 10, -4 }, { -25993, 10, -4 }, { -14182, 10, -4 }, { -31339, 10, -4 }, { -29305, 10, -4 }, { -35163, 10, -4 }, { -41578, 10, -4 }, { 32375, 10, -4 }, { 12537, 10, -4 }, { 34463, 10, -4 }, { 25046, 10, -4 }, { 23379, 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 "042AF89700000001" }, { 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 { 1455793, 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 { 50778, 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 { "10169797 241 18199752617068223786", "10462674 125 13034357034780314852", "10622 236 17897425226180502922", "10928967 22 18269552895990657199", "11135609 99 18054778500327858266", "11524674 6 17561072589102997543", "11796584 16 18201716241265781224", "12422481 6 16845578642331725270", "12664476 115 13479138956223284398", "14856354 85 17749120954937971265", "15082195 135 16589164899178954524", "15183329 4 18261109673101534318", "15274700 147 13631475429328006566", "15510800 12 17632569487576044303", "15530120 55 17168421674702230702", "15684393 108 17822297937137125783", "15799311 1 18410018697472726074", "18393751 57 10807663350283355637", "19958102 18 17530957008046094410", "20501277 246 16917061162420068882", "20691028 202 10882493796255637087", "21223535 225 15430863307920152148", "21599406 157 16805321123814464802", "21968339 14 16298659582278101700", "2260408 40 15626223542206989616", "23522609 53 18044682847994624484", "3004659 81 17968093080580597794", "312425 54 16056610841159185778", "3383291 50 17989483018779823559", "3610482 184 18041011621786971245", "4015057 19 16732990825434216300", "439807 62 18040156244991109803", "44062 13 18343298189280134317", "44317340 157 16660364770693442460", "463206 1 18410002252122194555", "484985 159 18340474665380619879", "5104073 3 17845365704072930689", "58902169 19 17604427376178855030", "613672 6 17703782600881224916", "7918774 8 17704078403984515812", "86090 222 17060345128258643510" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 64159, 10, -2 }, { 1905, 10, -2 }, { 341, 10, -2 }, { 266, 10, -2 }, { 96, 10, -1 }, { 28, 10, -2 }, { 1, 10, 0 }, { 854, 10, -2 }, { 272, 10, -2 }, { -457, 10, -2 }, { -3, 10, -1 }, { 306, 10, -2 }, { 152, 10, -2 }, { -303, 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 { 1374898, 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 { 3506, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 195, 57, 158, 198, 123, 51, 200, 98, 58, 47, 163, 37, 67, 174, 151, 40, 129, 64, 26, 62, 16, 92, 204, 7, 147, 29, 187, 70, 116, 106, 144, 75, 72, 180, 126, 120, 61, 108, 130, 182, 150, 160, 186, 95, 178, 97, 33, 105, 128, 71, 203, 69, 103, 146, 109, 142, 39, 23, 140, 49, 102, 46, 137, 25, 28, 156, 15, 34, 22, 189, 184, 48, 133, 31, 74, 68, 65, 127, 21, 91, 136, 60, 201, 121, 112, 134, 93, 170, 196, 50, 138, 192, 141, 82, 104, 81, 54, 42, 20, 166, 176, 114, 90, 119, 153, 59, 101, 88, 77, 132, 167, 179, 139, 87, 41, 143, 18, 155, 188, 83, 113, 12, 80, 78, 17, 10, 110, 125, 162, 173, 94, 157, 8, 197, 84, 6, 145, 111, 100, 19, 159, 35, 107, 55, 149, 43, 135, 124, 193, 32, 177, 79, 161, 115, 165, 36, 45, 63, 44, 183, 4, 131, 89, 168, 85, 185, 164, 86, 14, 38, 118, 52, 199, 9, 181, 117, 172, 190, 202, 11, 56, 5, 194, 154, 122, 3, 53, 175, 96, 152, 13, 99, 24, 27, 171, 76, 30, 191, 148, 2, 169, 73, 66 } } } } }, 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 -0.65", "14 0.3", "15 0.41", "16 0.12", "17 0.78", "18 -0.15", "19 0.1", "2 -0.57", "20 0.08", "21 -0.15", "22 0.31", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.37", "3 -0.36", "30 0.37", "31 -0.15", "32 -0.15", "33 0.28", "4 -0.87", "46 0.4", "47 0.15", "48 0.15", "49 0.15", "5 -0.48", "50 0.15", "51 0.5", "52 0.15", "53 0.15", "54 0.15", "6 -0.62", "61 0.15", "62 0.15", "7 -0.84", "9 0.37" } }, { 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 { 92, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 7 cation", "3 1 2 17 anion", "3 4 6 15 cation", "6 16 20 21 24 25 28 rings", "6 22 23 26 27 31 32 rings", "6 6 15 18 19 22 23 rings", "6 8 9 10 11 12 13 rings" } } }, count { heavy-atom 33, 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 2 } } }