PC-Compounds ::= { { id { id cid 60167895 }, 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 }, element { f, f, f, 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, 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, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 17, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 30, 30, 31, 32, 32, 33, 33, 34, 35 }, aid2 { 29, 29, 29, 8, 10, 37, 10, 16, 15, 16, 34, 35, 9, 11, 36, 13, 14, 12, 38, 39, 40, 15, 21, 18, 41, 19, 42, 23, 20, 18, 19, 24, 43, 44, 22, 27, 25, 45, 28, 29, 26, 46, 32, 33, 26, 47, 49, 30, 48, 31, 50, 31, 51, 52, 34, 53, 35, 54, 55, 56 }, order { single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, double, single, double, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 8, above 4, top 9, bottom 11, below 36, parity any, 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 }, conformers { { x { { -12458, 10, -4 }, { 2584, 10, -4 }, { 3373, 10, -4 }, { -12039, 10, -4 }, { -17562, 10, -4 }, { -34279, 10, -4 }, { 6982, 10, -3 }, { -2414, 10, -4 }, { 10379, 10, -4 }, { -19727, 10, -4 }, { -26, 10, -3 }, { -28933, 10, -4 }, { 14886, 10, -4 }, { 17661, 10, -4 }, { -36192, 10, -4 }, { -2507, 10, -3 }, { 33959, 10, -4 }, { 26675, 10, -4 }, { 2945, 10, -3 }, { -23077, 10, -4 }, { -31016, 10, -4 }, { -13649, 10, -4 }, { -455, 10, -2 }, { 46188, 10, -4 }, { -40381, 10, -4 }, { -47629, 10, -4 }, { -30776, 10, -4 }, { -11917, 10, -4 }, { -5208, 10, -4 }, { -29042, 10, -4 }, { -19613, 10, -4 }, { 47758, 10, -4 }, { 56421, 10, -4 }, { 59657, 10, -4 }, { 67933, 10, -4 }, { -64, 10, -2 }, { -10368, 10, -4 }, { 3211, 10, -4 }, { 7156, 10, -4 }, { -9621, 10, -4 }, { 9351, 10, -4 }, { 14268, 10, -4 }, { 2994, 10, -3 }, { 34627, 10, -4 }, { -2568, 10, -3 }, { -51303, 10, -4 }, { -42043, 10, -4 }, { -38174, 10, -4 }, { -54964, 10, -4 }, { -4638, 10, -4 }, { -35035, 10, -4 }, { -18266, 10, -4 }, { 40078, 10, -4 }, { 55973, 10, -4 }, { 61352, 10, -4 }, { 76238, 10, -4 } }, y { { 18081, 10, -4 }, { 12204, 10, -4 }, { 31961, 10, -4 }, { -25088, 10, -4 }, { -2415, 10, -4 }, { 4135, 10, -4 }, { 6018, 10, -4 }, { -2191, 10, -3 }, { -16961, 10, -4 }, { -15201, 10, -4 }, { -34054, 10, -4 }, { -19079, 10, -4 }, { -4006, 10, -4 }, { -25356, 10, -4 }, { -8738, 10, -4 }, { 6597, 10, -4 }, { -7841, 10, -4 }, { 554, 10, -4 }, { -20796, 10, -4 }, { 20405, 10, -4 }, { -32505, 10, -4 }, { 2826, 10, -3 }, { -12231, 10, -4 }, { -3109, 10, -4 }, { -35709, 10, -4 }, { -25558, 10, -4 }, { 25907, 10, -4 }, { 41619, 10, -4 }, { 22708, 10, -4 }, { 39267, 10, -4 }, { 47123, 10, -4 }, { 10388, 10, -4 }, { -1205, 10, -3 }, { 14407, 10, -4 }, { -7026, 10, -4 }, { -14091, 10, -4 }, { -33651, 10, -4 }, { -4281, 10, -3 }, { -31907, 10, -4 }, { -36896, 10, -4 }, { 2635, 10, -4 }, { -35447, 10, -4 }, { 10616, 10, -4 }, { -27578, 10, -4 }, { -40751, 10, -4 }, { -4473, 10, -4 }, { -46067, 10, -4 }, { 19928, 10, -4 }, { -27973, 10, -4 }, { 47944, 10, -4 }, { 43552, 10, -4 }, { 57524, 10, -4 }, { 17838, 10, -4 }, { -22641, 10, -4 }, { 24814, 10, -4 }, { -13569, 10, -4 } }, z { { -22207, 10, -4 }, { -7731, 10, -4 }, { -16776, 10, -4 }, { 12023, 10, -4 }, { 9012, 10, -4 }, { -706, 10, -3 }, { -14067, 10, -4 }, { 22062, 10, -4 }, { 15662, 10, -4 }, { 5395, 10, -4 }, { 3107, 10, -3 }, { -43, 10, -2 }, { 18195, 10, -4 }, { 7232, 10, -4 }, { -10434, 10, -4 }, { 2478, 10, -4 }, { 387, 10, -3 }, { 12299, 10, -4 }, { 1336, 10, -4 }, { 6034, 10, -4 }, { -7908, 10, -4 }, { -595, 10, -4 }, { -20188, 10, -4 }, { -2249, 10, -4 }, { -17687, 10, -4 }, { -23832, 10, -4 }, { 16282, 10, -4 }, { 3027, 10, -4 }, { -11615, 10, -4 }, { 19904, 10, -4 }, { 13277, 10, -4 }, { -5197, 10, -4 }, { -5203, 10, -4 }, { -11051, 10, -4 }, { -11055, 10, -4 }, { 28671, 10, -4 }, { 6858, 10, -4 }, { 25468, 10, -4 }, { 38843, 10, -4 }, { 36013, 10, -4 }, { 2478, 10, -3 }, { 5056, 10, -4 }, { 14779, 10, -4 }, { -5392, 10, -4 }, { -3288, 10, -4 }, { -25149, 10, -4 }, { -20484, 10, -4 }, { 21554, 10, -4 }, { -3147, 10, -3 }, { -1978, 10, -4 }, { 27884, 10, -4 }, { 161, 10, -2 }, { -3425, 10, -4 }, { -2912, 10, -4 }, { -13615, 10, -4 }, { -13492, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "039616D700000001" }, { 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 { 1185419, 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 { 45845, 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 { "10190206 1 18260839220013205710", "10871710 139 18261391092528571437", "10940486 97 17620452633125970242", "11049842 53 17481974645402556475", "11115154 58 18199179763189561359", "11445158 3 16693060767644113035", "11477941 20 18201435943421391820", "11578080 2 16843633503373085845", "11607047 141 17623857130160463367", "11607047 403 17411089174674297377", "12293681 160 18187353380938785203", "12788726 201 18268976627854847267", "131258 43 17914056657730716092", "13383668 90 17774739614139764318", "13690498 29 17989487437430940982", "13757389 114 18059857230361255749", "13782708 43 17203324554998199998", "13911987 19 17676480670443492307", "13947930 73 15122933162048099334", "14068700 675 18341322400722643405", "14114211 80 17626960672604965281", "14395042 70 16333879928665391841", "14840074 17 17386588876651328652", "14931854 50 18115571764456657255", "14932702 115 17684884169501030549", "14955137 171 18340771572032471547", "151778 21 17475797550353686441", "15183329 4 18040437660487332090", "15419009 47 17981898445658448262", "15705408 1 17763433490863993093", "15876981 60 18412270566006005509", "15968369 153 18195274258636967960", "16991981 162 17987807284721365216", "16994733 274 15792270632935258119", "17492 54 17531791567409895415", "19311894 1 18197498429184338152", "19319366 153 17972890163153700600", "20642791 239 18042105670743789143", "20775438 99 16828380343449612407", "21120745 212 18343865532795500545", "21814621 53 17273969144077962586", "22907989 373 18196349456517782229", "3610482 184 18190769495474062284", "4353968 344 18413670211124779830", "437795 83 18193294090468453564", "463206 1 18051969526531713367", "469060 322 15213885807368904690", "50677037 204 18188219783992277692", "5252454 2 18120934997535325432", "6371009 1 18186789285051547650", "6700243 42 17558302992031746788" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 67854, 10, -2 }, { 1193, 10, -2 }, { 571, 10, -2 }, { 24, 10, -1 }, { 2276, 10, -2 }, { 461, 10, -2 }, { 66, 10, -2 }, { -322, 10, -2 }, { -852, 10, -2 }, { -774, 10, -2 }, { 139, 10, -2 }, { -125, 10, -2 }, { -118, 10, -2 }, { -396, 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 { 1521289, 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 { 3588, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 119, 151, 145, 44, 159, 99, 111, 98, 4, 69, 141, 54, 131, 146, 75, 137, 158, 116, 17, 45, 132, 7, 55, 78, 74, 109, 64, 103, 39, 135, 129, 91, 57, 19, 95, 154, 114, 93, 10, 49, 73, 134, 71, 51, 72, 58, 66, 102, 148, 142, 92, 20, 130, 105, 68, 26, 121, 32, 152, 47, 153, 85, 140, 77, 123, 136, 144, 124, 96, 46, 120, 28, 94, 14, 143, 138, 80, 29, 89, 27, 157, 128, 43, 48, 38, 108, 84, 83, 133, 110, 61, 65, 125, 31, 149, 70, 155, 52, 156, 87, 107, 90, 67, 97, 36, 126, 82, 21, 53, 34, 81, 150, 112, 113, 11, 79, 13, 118, 101, 127, 40, 41, 33, 22, 160, 122, 106, 24, 50, 163, 86, 16, 6, 25, 12, 56, 2, 76, 23, 35, 117, 59, 30, 42, 37, 88, 63, 60, 147, 18, 162, 3, 62, 100, 139, 8, 161, 9, 104, 15, 5, 115 } } } } }, 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 { "47", "1 -0.34", "10 0.41", "13 -0.15", "14 -0.15", "15 0.31", "16 0.62", "18 -0.15", "19 -0.15", "2 -0.34", "21 -0.15", "22 -0.14", "23 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 1.16", "3 -0.34", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 0.16", "35 0.16", "37 0.4", "4 -0.87", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.62", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "6 -0.62", "7 -0.62", "8 0.51", "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 { 6, 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 { "9", "1 4 donor", "1 7 acceptor", "3 4 5 10 cation", "3 5 6 16 cation", "6 12 15 21 23 25 26 rings", "6 20 22 27 28 30 31 rings", "6 5 6 10 12 15 16 rings", "6 7 24 32 33 34 35 rings", "6 9 13 14 17 18 19 rings" } } }, count { heavy-atom 35, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }