PC-Compounds ::= { { id { id cid 8636282 }, 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 }, element { cl, s, 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, 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, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 15, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 28, 28, 28 }, aid2 { 27, 14, 18, 21, 7, 8, 30, 11, 14, 21, 12, 14, 9, 10, 29, 12, 31, 32, 16, 17, 33, 34, 35, 13, 19, 18, 15, 20, 23, 36, 37, 24, 38, 25, 39, 40, 22, 41, 26, 42, 28, 26, 43, 44, 45, 46, 27, 48, 27, 49, 47, 50, 51, 52 }, order { single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 4, top 9, bottom 10, below 29, 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 }, conformers { { x { { -65418, 10, -4 }, { 20061, 10, -4 }, { 8226, 10, -4 }, { -24006, 10, -4 }, { 23793, 10, -4 }, { 1179, 10, -4 }, { -38713, 10, -4 }, { -19496, 10, -4 }, { -45355, 10, -4 }, { -43035, 10, -4 }, { 37932, 10, -4 }, { -4571, 10, -4 }, { 44484, 10, -4 }, { 14235, 10, -4 }, { 37951, 10, -4 }, { -5752, 10, -3 }, { -39396, 10, -4 }, { 3852, 10, -4 }, { 43662, 10, -4 }, { 57988, 10, -4 }, { 19966, 10, -4 }, { 57166, 10, -4 }, { 3893, 10, -3 }, { -63726, 10, -4 }, { -45603, 10, -4 }, { 64328, 10, -4 }, { -57767, 10, -4 }, { 30852, 10, -4 }, { -41627, 10, -4 }, { -2001, 10, -3 }, { -22684, 10, -4 }, { -23233, 10, -4 }, { -40232, 10, -4 }, { -38409, 10, -4 }, { -53905, 10, -4 }, { 27489, 10, -4 }, { 42862, 10, -4 }, { -62279, 10, -4 }, { -30062, 10, -4 }, { 1486, 10, -4 }, { 38117, 10, -4 }, { 63709, 10, -4 }, { 62105, 10, -4 }, { 32158, 10, -4 }, { 3603, 10, -3 }, { 49108, 10, -4 }, { 74845, 10, -4 }, { -73204, 10, -4 }, { -40872, 10, -4 }, { 39878, 10, -4 }, { 33422, 10, -4 }, { 27049, 10, -4 } }, y { { -32344, 10, -4 }, { 18555, 10, -4 }, { -2283, 10, -3 }, { 19123, 10, -4 }, { -6119, 10, -4 }, { 1901, 10, -4 }, { 20146, 10, -4 }, { 14584, 10, -4 }, { 7102, 10, -4 }, { 2614, 10, -3 }, { -2747, 10, -4 }, { 13775, 10, -4 }, { 2483, 10, -4 }, { 3258, 10, -4 }, { 4982, 10, -4 }, { 6822, 10, -4 }, { -4814, 10, -4 }, { 23966, 10, -4 }, { -5124, 10, -4 }, { 5627, 10, -4 }, { -19433, 10, -4 }, { -1982, 10, -4 }, { -7066, 10, -4 }, { -5375, 10, -4 }, { -17012, 10, -4 }, { 3394, 10, -4 }, { -17293, 10, -4 }, { -29718, 10, -4 }, { 27394, 10, -4 }, { 28284, 10, -4 }, { 21595, 10, -4 }, { 4721, 10, -4 }, { 19622, 10, -4 }, { 35939, 10, -4 }, { 27484, 10, -4 }, { 8033, 10, -4 }, { 13532, 10, -4 }, { 16034, 10, -4 }, { -4959, 10, -4 }, { 34, 10, -1 }, { -933, 10, -3 }, { 9799, 10, -4 }, { -3728, 10, -4 }, { -15081, 10, -4 }, { -4119, 10, -4 }, { -11077, 10, -4 }, { 5833, 10, -4 }, { -5442, 10, -4 }, { -26219, 10, -4 }, { -25641, 10, -4 }, { -34259, 10, -4 }, { -37538, 10, -4 } }, z { { -6365, 10, -4 }, { -10152, 10, -4 }, { 3257, 10, -4 }, { 4975, 10, -4 }, { -2116, 10, -4 }, { -4288, 10, -4 }, { 5222, 10, -4 }, { -8041, 10, -4 }, { 2356, 10, -4 }, { 18729, 10, -4 }, { -3513, 10, -4 }, { -8076, 10, -4 }, { 7241, 10, -4 }, { -5, 10, -1 }, { 20445, 10, -4 }, { -4464, 10, -4 }, { 6483, 10, -4 }, { -116, 10, -2 }, { -15675, 10, -4 }, { 5713, 10, -4 }, { 1482, 10, -4 }, { -17204, 10, -4 }, { 29749, 10, -4 }, { -7157, 10, -4 }, { 3789, 10, -4 }, { -651, 10, -3 }, { -3031, 10, -4 }, { 3751, 10, -4 }, { -2513, 10, -4 }, { 7032, 10, -4 }, { -15868, 10, -4 }, { -1095, 10, -3 }, { 27086, 10, -4 }, { 2035, 10, -3 }, { 19084, 10, -4 }, { 19435, 10, -4 }, { 25284, 10, -4 }, { -7722, 10, -4 }, { 12047, 10, -4 }, { -14848, 10, -4 }, { -24001, 10, -4 }, { 13958, 10, -4 }, { -26718, 10, -4 }, { 26754, 10, -4 }, { 39893, 10, -4 }, { 30196, 10, -4 }, { -7699, 10, -4 }, { -12478, 10, -4 }, { 711, 10, -3 }, { 8273, 10, -4 }, { -5862, 10, -4 }, { 10398, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0083C77A00000001" }, { 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 { 984378, 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 { 35521, 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 { "10447042 23 16732699428845330664", "11069576 57 16516229748442868130", "11443803 9 18041003995027392284", "11478447 58 14826502791871060695", "11488393 25 17629500604705628326", "11545043 162 17489312944956448721", "11963148 33 18261103080586224058", "12596602 18 17846502508479802792", "12730499 353 17489587862277403166", "13631057 29 18341614841346783991", "13782708 43 17846506872614910454", "14068700 675 18337669823802118125", "1454969 45 18260551156060914260", "15183329 4 16660636376214971893", "15927050 60 17690284133114185708", "17349148 13 18186522116030774537", "17844677 252 16702024149351953513", "17857418 61 18186238429072131421", "18222031 100 18333169466136753236", "18681886 176 18337956787404193540", "20028762 73 18412547647389577086", "208703 8 17843672512491932535", "21033648 29 17346025693341618224", "21054139 6 18334861631685175150", "21315759 148 17632024073768246916", "2303208 19 17346609551369818788", "23198884 109 13695584456482136797", "23559900 14 18411131468413968649", "24771293 8 18336274509266535772", "3004659 81 18260547870553149533", "314194 84 17385445397285061904", "32027 91 17760357799652649815", "3383291 50 18337675342967690059", "339767 52 18333444353160717059", "437795 51 17703224143985991136", "4461854 278 17987531471103174087", "463206 1 18124315176138083527", "5104073 3 18129378207090224683", "57724786 102 13614228326345308130", "6442390 28 18341892983434505038" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 56113, 10, -2 }, { 1778, 10, -2 }, { 298, 10, -2 }, { 172, 10, -2 }, { 1049, 10, -2 }, { 106, 10, -2 }, { 107, 10, -2 }, { 601, 10, -2 }, { -105, 10, -2 }, { 397, 10, -2 }, { 11, 10, -2 }, { -223, 10, -2 }, { -3, 10, -1 }, { -172, 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 { 1176906, 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 { 32, 10, 1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 26, 102, 82, 117, 92, 167, 118, 148, 18, 90, 163, 76, 63, 85, 127, 71, 123, 101, 108, 2, 35, 94, 103, 67, 115, 11, 48, 104, 32, 98, 69, 157, 168, 72, 96, 15, 139, 47, 50, 9, 19, 55, 155, 77, 34, 49, 112, 119, 86, 107, 88, 65, 5, 170, 137, 136, 39, 20, 160, 116, 121, 122, 162, 25, 129, 106, 80, 61, 70, 124, 53, 38, 81, 51, 66, 153, 149, 151, 40, 145, 31, 114, 109, 99, 93, 54, 14, 78, 73, 75, 147, 89, 16, 45, 52, 169, 44, 83, 159, 131, 91, 60, 97, 156, 140, 12, 27, 158, 110, 132, 58, 125, 133, 21, 30, 138, 56, 62, 150, 144, 42, 29, 22, 141, 57, 120, 23, 28, 79, 130, 165, 164, 105, 59, 166, 126, 74, 134, 154, 17, 146, 4, 6, 33, 10, 8, 95, 100, 87, 84, 113, 13, 111, 41, 152, 68, 37, 135, 43, 161, 142, 128, 46, 64, 7, 24, 143, 36, 3 } } } } }, 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 { "36", "1 -0.18", "11 0.12", "12 0.05", "13 -0.14", "14 0.44", "15 0.14", "16 -0.15", "17 -0.15", "18 -0.11", "19 -0.15", "2 -0.08", "20 -0.15", "21 0.57", "22 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.18", "28 0.06", "3 -0.57", "30 0.36", "38 0.15", "39 0.15", "4 -0.9", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.24", "6 -0.57", "7 0.41", "8 0.45", "9 -0.14" } }, { 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 { 8, 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 { "7", "1 23 hydrophobe", "1 3 acceptor", "1 4 cation", "1 4 donor", "5 2 6 12 14 18 rings", "6 11 13 19 20 22 26 rings", "6 9 16 17 24 25 27 rings" } } }, count { heavy-atom 28, 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 } } }