PC-Compounds ::= { { id { id cid 60411166 }, 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 { o, o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 21, 21, 23, 23, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 14, 18, 23, 20, 24, 22, 25, 10, 14, 43, 7, 8, 26, 27, 9, 28, 29, 10, 30, 31, 11, 12, 32, 13, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 15, 16, 44, 17, 45, 18, 19, 21, 20, 46, 22, 22, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, order { 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, double, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 5, top 8, bottom 13, below 33, parity any, type tetrahedral }, planar { left 15, ltop 14, lbottom 44, right 16, rtop 45, rbottom 17, parity opposite, type planar } }, 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 { { 13443, 10, -4 }, { -35906, 10, -4 }, { -32712, 10, -4 }, { -57442, 10, -4 }, { 24051, 10, -4 }, { 48865, 10, -4 }, { 60506, 10, -4 }, { 48338, 10, -4 }, { 6112, 10, -3 }, { 3694, 10, -3 }, { 72636, 10, -4 }, { 62767, 10, -4 }, { 37047, 10, -4 }, { 13362, 10, -4 }, { 1308, 10, -4 }, { -10003, 10, -4 }, { -22515, 10, -4 }, { -34931, 10, -4 }, { -21812, 10, -4 }, { -33523, 10, -4 }, { -4664, 10, -3 }, { -45937, 10, -4 }, { -36646, 10, -4 }, { -32604, 10, -4 }, { -69713, 10, -4 }, { 49945, 10, -4 }, { 39484, 10, -4 }, { 69946, 10, -4 }, { 59579, 10, -4 }, { 57911, 10, -4 }, { 47165, 10, -4 }, { 51769, 10, -4 }, { 38469, 10, -4 }, { 82298, 10, -4 }, { 72948, 10, -4 }, { 71441, 10, -4 }, { 71501, 10, -4 }, { 53947, 10, -4 }, { 64075, 10, -4 }, { 35297, 10, -4 }, { 29192, 10, -4 }, { 46653, 10, -4 }, { 22791, 10, -4 }, { 2035, 10, -4 }, { -10404, 10, -4 }, { -12287, 10, -4 }, { -55968, 10, -4 }, { -37029, 10, -4 }, { -45729, 10, -4 }, { -2783, 10, -3 }, { -418, 10, -2 }, { -23885, 10, -4 }, { -32, 10, -1 }, { -77813, 10, -4 }, { -71062, 10, -4 }, { -70663, 10, -4 } }, y { { 26999, 10, -4 }, { 23384, 10, -4 }, { -29927, 10, -4 }, { -17798, 10, -4 }, { 13862, 10, -4 }, { -1393, 10, -4 }, { -10718, 10, -4 }, { 10626, 10, -4 }, { -23358, 10, -4 }, { 2039, 10, -3 }, { -32324, 10, -4 }, { -20098, 10, -4 }, { 32176, 10, -4 }, { 17775, 10, -4 }, { 9347, 10, -4 }, { 11735, 10, -4 }, { 4129, 10, -4 }, { 10217, 10, -4 }, { -936, 10, -3 }, { -1676, 10, -3 }, { 2816, 10, -4 }, { -10673, 10, -4 }, { 32793, 10, -4 }, { -33014, 10, -4 }, { -10825, 10, -4 }, { 2328, 10, -4 }, { -7038, 10, -4 }, { -5182, 10, -4 }, { -13742, 10, -4 }, { 15975, 10, -4 }, { 6953, 10, -4 }, { -28961, 10, -4 }, { 243, 10, -2 }, { -27284, 10, -4 }, { -41583, 10, -4 }, { -35077, 10, -4 }, { -13718, 10, -4 }, { -14988, 10, -4 }, { -2926, 10, -3 }, { 28853, 10, -4 }, { 39391, 10, -4 }, { 37421, 10, -4 }, { 6403, 10, -4 }, { 1533, 10, -4 }, { 19817, 10, -4 }, { -14437, 10, -4 }, { 8124, 10, -4 }, { 42837, 10, -4 }, { 31172, 10, -4 }, { 32097, 10, -4 }, { -29516, 10, -4 }, { -28514, 10, -4 }, { -43876, 10, -4 }, { -18003, 10, -4 }, { -2771, 10, -4 }, { -7305, 10, -4 } }, z { { 9414, 10, -4 }, { 9306, 10, -4 }, { -449, 10, -3 }, { -788, 10, -4 }, { -6558, 10, -4 }, { 56, 10, -4 }, { -3467, 10, -4 }, { -9468, 10, -4 }, { 531, 10, -3 }, { -6167, 10, -4 }, { 692, 10, -4 }, { 20161, 10, -4 }, { -15877, 10, -4 }, { 1328, 10, -4 }, { -1099, 10, -4 }, { 57, 10, -2 }, { 4047, 10, -4 }, { 5895, 10, -4 }, { 564, 10, -4 }, { -1077, 10, -4 }, { 4257, 10, -4 }, { 77, 10, -3 }, { -138, 10, -3 }, { -18413, 10, -4 }, { 1283, 10, -4 }, { 10301, 10, -4 }, { -423, 10, -4 }, { -2611, 10, -4 }, { -13977, 10, -4 }, { -9066, 10, -4 }, { -19748, 10, -4 }, { 4051, 10, -4 }, { 397, 10, -3 }, { 1808, 10, -4 }, { 6532, 10, -4 }, { -984, 10, -3 }, { 21884, 10, -4 }, { 24135, 10, -4 }, { 26024, 10, -4 }, { -26172, 10, -4 }, { -13373, 10, -4 }, { -15561, 10, -4 }, { -13344, 10, -4 }, { -8587, 10, -4 }, { 12961, 10, -4 }, { -756, 10, -4 }, { 5851, 10, -4 }, { 2926, 10, -4 }, { -727, 10, -3 }, { -7828, 10, -4 }, { -2321, 10, -3 }, { -23268, 10, -4 }, { -19511, 10, -4 }, { -38, 10, -3 }, { -6018, 10, -4 }, { 11612, 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 "0399CD1E00000001" }, { 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 { 811839, 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 { 40628, 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 { "10595046 47 18337117885733867868", "10622 236 18340477984651906766", "11524674 6 16558761139270474471", "12107183 9 18192719947039065176", "13073987 5 18413109480831069992", "13167823 11 18336551602764024588", "13533116 47 18336266846558887400", "14251751 18 18341610387460508040", "14347332 77 18411417341009513189", "15183329 4 18411709802238124092", "15250474 111 18339080496967301766", "15728490 51 18412823587303117646", "17857418 61 18343022241388191988", "1979834 28 17418381260101100958", "20028762 73 18339924819214539306", "21585483 132 18336530703506806338", "23522609 53 17981643564856211521", "23559900 14 17986109845533319777", "3004659 81 18340780312000430772", "4073 2 18047476909293759800", "5085150 59 18059570252867028503", "5104073 3 17989213667420175864", "531348 171 18261675874725428821", "559249 180 18338517439322991857", "7970288 3 17762902465071101211" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 48603, 10, -2 }, { 1915, 10, -2 }, { 442, 10, -2 }, { 121, 10, -2 }, { 1612, 10, -2 }, { 1, 10, -1 }, { 8, 10, -2 }, { 1564, 10, -2 }, { -183, 10, -2 }, { 193, 10, -2 }, { 109, 10, -2 }, { 1, 10, 0 }, { 28, 10, -2 }, { -373, 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 { 971022, 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 { 2888, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 51, 50, 116, 90, 89, 120, 119, 76, 21, 47, 45, 15, 107, 111, 5, 97, 151, 68, 74, 140, 115, 30, 147, 58, 98, 60, 70, 108, 152, 42, 105, 94, 106, 38, 150, 110, 6, 73, 85, 26, 118, 130, 96, 86, 153, 81, 146, 14, 142, 65, 113, 83, 91, 72, 64, 75, 56, 127, 77, 32, 19, 148, 43, 63, 46, 131, 95, 28, 143, 79, 93, 133, 27, 41, 61, 139, 112, 29, 144, 136, 104, 37, 57, 24, 78, 87, 92, 117, 34, 3, 44, 62, 124, 49, 82, 125, 54, 25, 138, 134, 36, 13, 109, 121, 66, 88, 9, 137, 99, 128, 122, 33, 129, 126, 17, 18, 149, 8, 4, 101, 84, 40, 80, 67, 114, 55, 2, 135, 48, 145, 16, 22, 69, 100, 71, 53, 52, 23, 123, 59, 35, 11, 39, 103, 7, 31, 141, 12, 10, 132, 102, 20 } } } } }, 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 { "23", "1 -0.57", "10 0.3", "14 0.62", "15 -0.14", "16 -0.18", "17 0.03", "18 0.08", "19 -0.15", "2 -0.36", "20 0.08", "21 -0.15", "22 0.08", "23 0.28", "24 0.28", "25 0.28", "3 -0.36", "4 -0.36", "43 0.37", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.73" } }, { 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 { 11, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "3 9 11 12 hydrophobe", "4 6 7 8 9 hydrophobe", "6 17 18 19 20 21 22 rings" } } }, count { heavy-atom 25, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }