PC-Compounds ::= { { id { id cid 57399248 }, 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, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80 }, element { cl, o, 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, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 12, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 23, 25, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 37, 37, 38, 38 }, aid2 { 39, 13, 22, 30, 19, 24, 11, 16, 44, 13, 15, 20, 18, 19, 63, 24, 27, 72, 11, 12, 14, 40, 13, 41, 17, 42, 43, 45, 46, 47, 19, 21, 48, 22, 49, 50, 51, 52, 53, 23, 24, 54, 55, 56, 57, 58, 59, 60, 61, 62, 29, 64, 65, 26, 27, 66, 67, 28, 68, 69, 70, 71, 30, 31, 33, 34, 32, 35, 73, 36, 74, 37, 75, 38, 76, 36, 77, 78, 39, 79, 39, 80 }, order { single, double, single, single, 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, 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, single, single, single, double, double, single, double, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single } }, stereo { tetrahedral { center 10, above 11, top 14, bottom 12, below 40, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 6, top 10, bottom 13, below 41, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 7, top 19, bottom 21, below 48, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 8, top 24, bottom 23, below 54, parity counterclockwise, 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, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80 }, conformers { { x { { -73309, 10, -4 }, { -5833, 10, -4 }, { 29165, 10, -4 }, { 932, 10, -4 }, { -13879, 10, -4 }, { 26315, 10, -4 }, { 449, 10, -3 }, { -20886, 10, -4 }, { -8887, 10, -4 }, { 16035, 10, -4 }, { 17841, 10, -4 }, { 29465, 10, -4 }, { 4468, 10, -4 }, { 7383, 10, -4 }, { -8092, 10, -4 }, { 21291, 10, -4 }, { 28006, 10, -4 }, { -23933, 10, -4 }, { -8603, 10, -4 }, { 16365, 10, -4 }, { -9849, 10, -4 }, { 30416, 10, -4 }, { -38595, 10, -4 }, { -15178, 10, -4 }, { 15115, 10, -4 }, { 20273, 10, -4 }, { 1042, 10, -4 }, { 34749, 10, -4 }, { -47291, 10, -4 }, { 38706, 10, -4 }, { 44711, 10, -4 }, { 52219, 10, -4 }, { -52787, 10, -4 }, { -49848, 10, -4 }, { 58191, 10, -4 }, { 61932, 10, -4 }, { -6084, 10, -3 }, { -57902, 10, -4 }, { -63397, 10, -4 }, { 10627, 10, -4 }, { 22818, 10, -4 }, { 35528, 10, -4 }, { 35192, 10, -4 }, { 28341, 10, -4 }, { 4878, 10, -4 }, { -2197, 10, -4 }, { 12699, 10, -4 }, { -16484, 10, -4 }, { 21253, 10, -4 }, { 11123, 10, -4 }, { 23905, 10, -4 }, { 21576, 10, -4 }, { 37823, 10, -4 }, { -21183, 10, -4 }, { 14172, 10, -4 }, { 25, 10, -1 }, { 18968, 10, -4 }, { -2679, 10, -4 }, { -19848, 10, -4 }, { -8612, 10, -4 }, { 27206, 10, -4 }, { 40727, 10, -4 }, { -28312, 10, -4 }, { -42163, 10, -4 }, { -39951, 10, -4 }, { 2181, 10, -3 }, { 15307, 10, -4 }, { 19398, 10, -4 }, { 13983, 10, -4 }, { 54, 10, -3 }, { -1606, 10, -4 }, { -10838, 10, -4 }, { 41982, 10, -4 }, { 55283, 10, -4 }, { -50914, 10, -4 }, { -45601, 10, -4 }, { 6574, 10, -3 }, { 72402, 10, -4 }, { -65058, 10, -4 }, { -59801, 10, -4 } }, y { { -15813, 10, -4 }, { -31283, 10, -4 }, { 4757, 10, -4 }, { 33, 10, -2 }, { 32573, 10, -4 }, { -23748, 10, -4 }, { -19766, 10, -4 }, { 6177, 10, -4 }, { 34647, 10, -4 }, { -46046, 10, -4 }, { -34445, 10, -4 }, { -52028, 10, -4 }, { -28495, 10, -4 }, { -56919, 10, -4 }, { -12572, 10, -4 }, { -1704, 10, -3 }, { -63547, 10, -4 }, { 17087, 10, -4 }, { -316, 10, -4 }, { -16306, 10, -4 }, { -8684, 10, -4 }, { -5221, 10, -4 }, { 21061, 10, -4 }, { 28901, 10, -4 }, { 39482, 10, -4 }, { 31933, 10, -4 }, { 45138, 10, -4 }, { 2783, 10, -3 }, { 11838, 10, -4 }, { 14561, 10, -4 }, { 37708, 10, -4 }, { 11428, 10, -4 }, { 447, 10, -4 }, { 14684, 10, -4 }, { 34507, 10, -4 }, { 2138, 10, -3 }, { -8097, 10, -4 }, { 614, 10, -3 }, { -525, 10, -3 }, { -42594, 10, -4 }, { -38593, 10, -4 }, { -443, 10, -2 }, { -55481, 10, -4 }, { -1677, 10, -3 }, { -64719, 10, -4 }, { -53486, 10, -4 }, { -61729, 10, -4 }, { -1905, 10, -3 }, { -23913, 10, -4 }, { -13305, 10, -4 }, { -72489, 10, -4 }, { -60779, 10, -4 }, { -66265, 10, -4 }, { 13698, 10, -4 }, { -17649, 10, -4 }, { -2258, 10, -3 }, { -5859, 10, -4 }, { -98, 10, -3 }, { -4608, 10, -4 }, { -17382, 10, -4 }, { -822, 10, -4 }, { -8782, 10, -4 }, { 2534, 10, -4 }, { 21346, 10, -4 }, { 31292, 10, -4 }, { 47859, 10, -4 }, { 32816, 10, -4 }, { 38277, 10, -4 }, { 23177, 10, -4 }, { 51259, 10, -4 }, { 51467, 10, -4 }, { 31145, 10, -4 }, { 48055, 10, -4 }, { 1263, 10, -4 }, { -1877, 10, -4 }, { 23513, 10, -4 }, { 42284, 10, -4 }, { 18899, 10, -4 }, { -16935, 10, -4 }, { 8477, 10, -4 } }, z { { 26382, 10, -4 }, { -3166, 10, -4 }, { 5666, 10, -4 }, { -7443, 10, -4 }, { -21046, 10, -4 }, { 537, 10, -4 }, { -20458, 10, -4 }, { -14548, 10, -4 }, { 1562, 10, -4 }, { 4905, 10, -4 }, { -4912, 10, -4 }, { 9421, 10, -4 }, { -9416, 10, -4 }, { -1498, 10, -4 }, { -23509, 10, -4 }, { 12544, 10, -4 }, { 19263, 10, -4 }, { -5409, 10, -4 }, { -14322, 10, -4 }, { -28366, 10, -4 }, { -3818, 10, -3 }, { 15924, 10, -4 }, { -6104, 10, -4 }, { -9386, 10, -4 }, { -168, 10, -3 }, { 10664, 10, -4 }, { 32, 10, -3 }, { 9146, 10, -4 }, { 203, 10, -3 }, { 6816, 10, -4 }, { 10048, 10, -4 }, { 4825, 10, -4 }, { -3853, 10, -4 }, { 15445, 10, -4 }, { 8374, 10, -4 }, { 5688, 10, -4 }, { 3675, 10, -4 }, { 22974, 10, -4 }, { 17089, 10, -4 }, { 13817, 10, -4 }, { -13755, 10, -4 }, { 14287, 10, -4 }, { 725, 10, -4 }, { -6579, 10, -4 }, { 5768, 10, -4 }, { -5421, 10, -4 }, { -9793, 10, -4 }, { -20676, 10, -4 }, { 21059, 10, -4 }, { 11008, 10, -4 }, { 14483, 10, -4 }, { 27676, 10, -4 }, { 23283, 10, -4 }, { 466, 10, -3 }, { -3899, 10, -3 }, { -2625, 10, -3 }, { -26446, 10, -4 }, { -41223, 10, -4 }, { -40008, 10, -4 }, { -44716, 10, -4 }, { 25447, 10, -4 }, { 17071, 10, -4 }, { -20436, 10, -4 }, { -16489, 10, -4 }, { -2336, 10, -4 }, { -3984, 10, -4 }, { -10397, 10, -4 }, { 19582, 10, -4 }, { 12624, 10, -4 }, { 9383, 10, -4 }, { -8219, 10, -4 }, { 10892, 10, -4 }, { 12004, 10, -4 }, { 2503, 10, -4 }, { -14301, 10, -4 }, { 20148, 10, -4 }, { 906, 10, -3 }, { 4217, 10, -4 }, { -1042, 10, -4 }, { 33418, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "036BD7D00000000A" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1031979, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 60897, 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 { "10930396 42 8501535387249056828", "11115154 58 16333537409323518263", "11445158 3 17677608837961329461", "11607047 403 18336271223178580747", "12047536 79 18127428769861521961", "12156800 1 17754203055951159420", "12633046 712 17684642130576583702", "12677640 9 17764869495672901859", "12977781 61 18114456744324220477", "13583140 156 17977091363071990223", "1361 2 18339922718320715761", "13636023 51 18268145358420475737", "14363568 33 18270115683204325964", "14444916 359 18412550933667117300", "14910700 183 18338521949244426547", "15274700 242 18046315743806316656", "17852330 53 17840910444956585763", "19319366 153 18342729741626435376", "21133410 52 17763461012856708743", "21458453 9 18263645228946813499", "21772528 278 18196935693552358116", "22889206 1 18341335483699389971", "22956985 138 18262243196496095319", "24180151 46 17845671325472246577", "3044373 233 18117015311849540243", "42626532 9 17544754525875719994", "4461854 278 18192724546747806529", "6679774 75 18118135885564515900" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 76107, 10, -2 }, { 1356, 10, -2 }, { 849, 10, -2 }, { 259, 10, -2 }, { 1663, 10, -2 }, { 1089, 10, -2 }, { -172, 10, -2 }, { -724, 10, -2 }, { 1191, 10, -2 }, { -116, 10, -1 }, { 261, 10, -2 }, { 222, 10, -2 }, { 138, 10, -2 }, { 12, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1563518, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4351, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 10, 26, 23, 14, 28, 8, 7, 18, 16, 21, 22, 25, 20, 29, 30, 5, 24, 17, 2, 27, 3, 15, 12, 6, 19, 11, 13, 9, 1, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "1 -0.18", "11 0.33", "13 0.57", "15 0.36", "16 0.27", "18 0.36", "19 0.57", "2 -0.57", "20 0.3", "22 0.28", "23 0.14", "24 0.57", "26 0.14", "27 0.3", "28 -0.14", "29 -0.14", "3 -0.36", "30 0.08", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "37 -0.15", "38 -0.15", "39 0.18", "4 -0.57", "44 0.36", "5 -0.57", "6 -0.9", "63 0.37", "7 -0.66", "72 0.37", "73 0.15", "74 0.15", "75 0.15", "76 0.15", "77 0.15", "78 0.15", "79 0.15", "8 -0.73", "80 0.15", "9 -0.73" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 66, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "12", "1 14 hydrophobe", "1 17 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 6 donor", "1 8 donor", "1 9 donor", "6 28 30 31 32 35 36 rings", "6 29 33 34 37 38 39 rings" } } }, count { heavy-atom 39, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 18 } } }