PC-Compounds ::= { { id { id cid 60193954 }, 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 }, element { s, 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, 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, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 16, 16, 17, 17, 17, 18, 19, 19, 19, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 26, 28, 28, 29, 29, 31, 31, 32, 33, 33, 33 }, aid2 { 27, 31, 18, 21, 58, 30, 33, 10, 11, 17, 12, 14, 18, 15, 20, 44, 27, 32, 10, 11, 12, 13, 34, 35, 36, 37, 38, 39, 15, 16, 15, 21, 40, 20, 26, 27, 41, 42, 19, 22, 23, 43, 28, 45, 46, 24, 47, 48, 25, 49, 50, 25, 51, 52, 53, 54, 29, 55, 30, 56, 30, 57, 32, 59, 60, 61, 62, 63 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, 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, double, single, double, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 6, top 15, bottom 21, below 40, 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 }, conformers { { x { { -12475, 10, -4 }, { 4097, 10, -3 }, { 18203, 10, -4 }, { -55862, 10, -4 }, { -7975, 10, -4 }, { 22989, 10, -4 }, { -7296, 10, -4 }, { -2871, 10, -3 }, { 263, 10, -3 }, { -4898, 10, -4 }, { 2906, 10, -4 }, { 16338, 10, -4 }, { -5345, 10, -4 }, { 16424, 10, -4 }, { 1698, 10, -4 }, { -19128, 10, -4 }, { -5159, 10, -4 }, { 35486, 10, -4 }, { 42435, 10, -4 }, { -20052, 10, -4 }, { 20137, 10, -4 }, { 51487, 10, -4 }, { 5158, 10, -3 }, { 65433, 10, -4 }, { 65487, 10, -4 }, { -31044, 10, -4 }, { -16178, 10, -4 }, { -32222, 10, -4 }, { -43276, 10, -4 }, { -43838, 10, -4 }, { -28951, 10, -4 }, { -36018, 10, -4 }, { -55776, 10, -4 }, { -1367, 10, -3 }, { 1478, 10, -4 }, { 12398, 10, -4 }, { 28, 10, -3 }, { 15034, 10, -4 }, { 22231, 10, -4 }, { 19888, 10, -4 }, { 4606, 10, -4 }, { -4599, 10, -4 }, { 3537, 10, -3 }, { -4984, 10, -4 }, { 30703, 10, -4 }, { 14105, 10, -4 }, { 4866, 10, -3 }, { 51346, 10, -4 }, { 48228, 10, -4 }, { 518, 10, -2 }, { 7328, 10, -3 }, { 66875, 10, -4 }, { 73417, 10, -4 }, { 66937, 10, -4 }, { -30987, 10, -4 }, { -31991, 10, -4 }, { -524, 10, -2 }, { 20657, 10, -4 }, { -32562, 10, -4 }, { -46615, 10, -4 }, { -66153, 10, -4 }, { -50178, 10, -4 }, { -52237, 10, -4 } }, y { { -55445, 10, -4 }, { 17881, 10, -4 }, { 43292, 10, -4 }, { 31044, 10, -4 }, { -21056, 10, -4 }, { 9147, 10, -4 }, { 30855, 10, -4 }, { -43338, 10, -4 }, { -4501, 10, -4 }, { -16714, 10, -4 }, { -12631, 10, -4 }, { -2231, 10, -4 }, { 8858, 10, -4 }, { 22458, 10, -4 }, { 20655, 10, -4 }, { 11765, 10, -4 }, { -35182, 10, -4 }, { 8371, 10, -4 }, { -4899, 10, -4 }, { 25746, 10, -4 }, { 29359, 10, -4 }, { -6551, 10, -4 }, { -5813, 10, -4 }, { -3161, 10, -4 }, { -8974, 10, -4 }, { 4298, 10, -4 }, { -43892, 10, -4 }, { 32498, 10, -4 }, { 10938, 10, -4 }, { 2483, 10, -3 }, { -60204, 10, -4 }, { -52699, 10, -4 }, { 45298, 10, -4 }, { -14529, 10, -4 }, { -23504, 10, -4 }, { -17801, 10, -4 }, { -7104, 10, -4 }, { 671, 10, -4 }, { -11378, 10, -4 }, { 2862, 10, -3 }, { -38099, 10, -4 }, { -37223, 10, -4 }, { -13184, 10, -4 }, { 40695, 10, -4 }, { 27745, 10, -4 }, { 25801, 10, -4 }, { -486, 10, -4 }, { -17041, 10, -4 }, { -13612, 10, -4 }, { 36, 10, -2 }, { -7451, 10, -4 }, { 7698, 10, -4 }, { -4756, 10, -4 }, { -19835, 10, -4 }, { -6547, 10, -4 }, { 4332, 10, -3 }, { 5086, 10, -4 }, { 4749, 10, -3 }, { -68001, 10, -4 }, { -53663, 10, -4 }, { 48553, 10, -4 }, { 49054, 10, -4 }, { 49582, 10, -4 } }, z { { 1022, 10, -3 }, { -9545, 10, -4 }, { 14896, 10, -4 }, { -4819, 10, -4 }, { -5449, 10, -4 }, { 2355, 10, -4 }, { 575, 10, -4 }, { -5844, 10, -4 }, { 2521, 10, -4 }, { 829, 10, -3 }, { -10691, 10, -4 }, { 9149, 10, -4 }, { 1538, 10, -4 }, { 3328, 10, -4 }, { 1919, 10, -4 }, { -57, 10, -4 }, { -7338, 10, -4 }, { -3906, 10, -4 }, { -3581, 10, -4 }, { -604, 10, -4 }, { 1645, 10, -3 }, { -15799, 10, -4 }, { 8686, 10, -4 }, { -10737, 10, -4 }, { 3286, 10, -4 }, { -1183, 10, -4 }, { -1916, 10, -4 }, { -2154, 10, -4 }, { -2738, 10, -4 }, { -3208, 10, -4 }, { 1037, 10, -3 }, { 1208, 10, -4 }, { -5222, 10, -4 }, { 14467, 10, -4 }, { 14123, 10, -4 }, { -12617, 10, -4 }, { -19779, 10, -4 }, { 19656, 10, -4 }, { 9356, 10, -4 }, { -507, 10, -3 }, { -323, 10, -3 }, { -18117, 10, -4 }, { -4104, 10, -4 }, { 466, 10, -4 }, { 18852, 10, -4 }, { 24876, 10, -4 }, { -2446, 10, -3 }, { -19039, 10, -4 }, { 15607, 10, -4 }, { 14312, 10, -4 }, { -17033, 10, -4 }, { -10378, 10, -4 }, { 953, 10, -3 }, { 285, 10, -3 }, { -861, 10, -4 }, { -2486, 10, -4 }, { -36, 10, -2 }, { 23316, 10, -4 }, { 16921, 10, -4 }, { -729, 10, -4 }, { -65, 10, -2 }, { -13856, 10, -4 }, { 4217, 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 "03967CA200000001" }, { 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 { 877775, 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 { 71232, 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 { "10050765 1 18337953519472235876", "102385 1 18196369449491123512", "10411042 1 17978230783214899534", "10906281 52 18047482131900554577", "10940486 97 18261118495091513396", "11135926 11 18048589331672667389", "11578080 2 16986858280467372440", "11719270 70 18121209879631591641", "11763715 3 17757573106045445455", "11991303 11 18187089433639064071", "12058002 1 17344940475644766064", "12202916 173 17916859094380141998", "12422481 6 17700999865853473487", "12788726 201 18045779258929760714", "13140716 1 18198060480903831050", "13540713 4 18130504262555074936", "13690498 29 18125461936468611254", "13692114 37 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20 rings", "6 16 20 26 28 29 30 rings", "6 6 9 12 13 14 15 rings" } } }, count { heavy-atom 33, 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 } } }