PC-Compounds ::= { { id { id cid 57110014 }, 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 }, element { o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 23, 23, 24, 24, 25, 25, 25, 26, 27, 28, 28, 29, 29, 30, 30, 30, 31, 31, 32 }, aid2 { 5, 14, 22, 5, 6, 7, 17, 19, 28, 10, 33, 8, 34, 35, 9, 36, 37, 11, 38, 39, 12, 40, 41, 13, 42, 43, 15, 44, 45, 16, 46, 47, 48, 49, 50, 23, 24, 51, 52, 53, 54, 55, 56, 18, 22, 21, 25, 21, 29, 22, 26, 27, 57, 26, 58, 27, 59, 30, 60, 61, 62, 63, 31, 64, 32, 65, 66, 67, 68, 32, 69, 70 }, order { 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, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 1, top 3, bottom 10, below 33, 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, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70 }, conformers { { x { { -24586, 10, -4 }, { 32632, 10, -4 }, { -41476, 10, -4 }, { 39025, 10, -4 }, { -30271, 10, -4 }, { -37057, 10, -4 }, { -50533, 10, -4 }, { -31899, 10, -4 }, { -64576, 10, -4 }, { -34578, 10, -4 }, { -27027, 10, -4 }, { -74148, 10, -4 }, { -40787, 10, -4 }, { -11524, 10, -4 }, { -22205, 10, -4 }, { -88231, 10, -4 }, { 39434, 10, -4 }, { 50904, 10, -4 }, { 50337, 10, -4 }, { 15121, 10, -4 }, { 5779, 10, -3 }, { 29012, 10, -4 }, { -1365, 10, -4 }, { -836, 10, -3 }, { 55344, 10, -4 }, { 11956, 10, -4 }, { 4963, 10, -4 }, { 29299, 10, -4 }, { 51853, 10, -4 }, { 47707, 10, -4 }, { 30774, 10, -4 }, { 42476, 10, -4 }, { -22544, 10, -4 }, { -29369, 10, -4 }, { -45267, 10, -4 }, { -46811, 10, -4 }, { -51474, 10, -4 }, { -23602, 10, -4 }, { -39914, 10, -4 }, { -64588, 10, -4 }, { -68356, 10, -4 }, { -41462, 10, -4 }, { -25767, 10, -4 }, { -18847, 10, -4 }, { -35133, 10, -4 }, { -70562, 10, -4 }, { -74424, 10, -4 }, { -34018, 10, -4 }, { -42848, 10, -4 }, { -50246, 10, -4 }, { -30248, 10, -4 }, { -18784, 10, -4 }, { -13859, 10, -4 }, { -92232, 10, -4 }, { -94903, 10, -4 }, { -88381, 10, -4 }, { 67161, 10, -4 }, { -3657, 10, -4 }, { -16234, 10, -4 }, { 54266, 10, -4 }, { 66041, 10, -4 }, { 19664, 10, -4 }, { 7224, 10, -4 }, { 20813, 10, -4 }, { 60536, 10, -4 }, { 4873, 10, -3 }, { 51618, 10, -4 }, { 37036, 10, -4 }, { 23511, 10, -4 }, { 43435, 10, -4 } }, y { { -15068, 10, -4 }, { -1858, 10, -3 }, { 2205, 10, -4 }, { 8229, 10, -4 }, { -4083, 10, -4 }, { 11064, 10, -4 }, { -8007, 10, -4 }, { 24248, 10, -4 }, { -2252, 10, -4 }, { -9206, 10, -4 }, { 33576, 10, -4 }, { -12694, 10, -4 }, { 1556, 10, -4 }, { -14502, 10, -4 }, { 46862, 10, -4 }, { -715, 10, -3 }, { -5284, 10, -4 }, { -10449, 10, -4 }, { 11646, 10, -4 }, { -13348, 10, -4 }, { 217, 10, -4 }, { -1276, 10, -3 }, { -13244, 10, -4 }, { -15183, 10, -4 }, { -24535, 10, -4 }, { -12666, 10, -4 }, { -14604, 10, -4 }, { 17499, 10, -4 }, { 25308, 10, -4 }, { -33434, 10, -4 }, { 30361, 10, -4 }, { 34278, 10, -4 }, { 344, 10, -3 }, { 6291, 10, -4 }, { 13562, 10, -4 }, { -12102, 10, -4 }, { -16518, 10, -4 }, { 22662, 10, -4 }, { 29172, 10, -4 }, { 6455, 10, -4 }, { 1174, 10, -4 }, { -17689, 10, -4 }, { -13278, 10, -4 }, { 28819, 10, -4 }, { 3544, 10, -3 }, { -16018, 10, -4 }, { -21505, 10, -4 }, { 10085, 10, -4 }, { -246, 10, -3 }, { 516, 10, -3 }, { 52021, 10, -4 }, { 53374, 10, -4 }, { 45398, 10, -4 }, { -4028, 10, -4 }, { -14782, 10, -4 }, { 1487, 10, -4 }, { -345, 10, -4 }, { -12801, 10, -4 }, { -16155, 10, -4 }, { -2861, 10, -3 }, { -25114, 10, -4 }, { -1182, 10, -3 }, { -15101, 10, -4 }, { 14145, 10, -4 }, { 28371, 10, -4 }, { -29724, 10, -4 }, { -43651, 10, -4 }, { -33816, 10, -4 }, { 37921, 10, -4 }, { 44723, 10, -4 } }, z { { 4292, 10, -4 }, { -22504, 10, -4 }, { 4197, 10, -4 }, { -191, 10, -3 }, { 11645, 10, -4 }, { -6587, 10, -4 }, { -1134, 10, -4 }, { -846, 10, -4 }, { -2886, 10, -4 }, { 25572, 10, -4 }, { -1194, 10, -3 }, { -8646, 10, -4 }, { 34356, 10, -4 }, { 277, 10, -4 }, { -6335, 10, -4 }, { -10088, 10, -4 }, { -4506, 10, -4 }, { 1127, 10, -4 }, { 5436, 10, -4 }, { -7907, 10, -4 }, { 7401, 10, -4 }, { -1217, 10, -3 }, { 9754, 10, -4 }, { -13291, 10, -4 }, { 765, 10, -4 }, { 5662, 10, -4 }, { -17382, 10, -4 }, { -5665, 10, -4 }, { 9198, 10, -4 }, { 10621, 10, -4 }, { -2097, 10, -4 }, { 5589, 10, -4 }, { 13571, 10, -4 }, { -12771, 10, -4 }, { -13393, 10, -4 }, { -10621, 10, -4 }, { 5702, 10, -4 }, { 6117, 10, -4 }, { 481, 10, -3 }, { -9525, 10, -4 }, { 6834, 10, -4 }, { 24709, 10, -4 }, { 30688, 10, -4 }, { -17475, 10, -4 }, { -19081, 10, -4 }, { -18457, 10, -4 }, { -213, 10, -3 }, { 35476, 10, -4 }, { 44329, 10, -4 }, { 302, 10, -2 }, { -995, 10, -4 }, { -14439, 10, -4 }, { 596, 10, -4 }, { -389, 10, -4 }, { -14216, 10, -4 }, { -16812, 10, -4 }, { 12777, 10, -4 }, { 20361, 10, -4 }, { -20715, 10, -4 }, { -9355, 10, -4 }, { 3136, 10, -4 }, { 13273, 10, -4 }, { -28002, 10, -4 }, { -11483, 10, -4 }, { 14932, 10, -4 }, { 20875, 10, -4 }, { 10271, 10, -4 }, { 8216, 10, -4 }, { -4822, 10, -4 }, { 8346, 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 "03676DFE00000001" }, { 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 { 697396, 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 { 55922, 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 { "10439779 11 17904754480175131904", "11828532 37 17823422776508358545", "12107698 1 18409726227405838319", "12128747 34 17896035447566613018", "12166972 35 18131069303703791378", "12422481 6 18265075598853803953", "12596602 18 16009322027349026256", "12645989 146 18410858715740434951", "13402501 40 18409726283478530525", "13560911 43 18410853261574794952", "13583140 156 18261963959488009898", "14251764 38 18411422774075051504", "14466204 15 18192429671884841674", "15264996 44 18272104798560378932", "20157964 124 18343303690642961430", "20554085 129 16877931755601005035", "20715895 44 18130229246523225792", "20721686 56 18335421291672613529", "21033648 144 18270402810278610444", "21033648 29 17458904958726354618", "21197605 99 18341609347603941708", "21315763 129 18339922610824947390", "21315764 268 18409443665881776636", "22149856 69 16558767706408318795", "23559900 14 17240491286216569843", "249057 25 17917438617990177955", "3552219 110 17846506954931198667", "3633792 109 16806159948803529483", "4112364 45 17845069918755482234", "497634 4 17560528313746486931", "508706 21 18114467751455215069", "6086070 43 18265610970890333846" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 63684, 10, -2 }, { 181, 10, -1 }, { 424, 10, -2 }, { 188, 10, -2 }, { 2069, 10, -2 }, { 514, 10, -2 }, { -128, 10, -2 }, { -327, 10, -2 }, { 2, 10, -1 }, { -342, 10, -2 }, { 59, 10, -2 }, { 197, 10, -2 }, { -63, 10, -2 }, { 102, 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 { 1321372, 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 { 3661, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 153, 38, 35, 117, 55, 124, 185, 88, 136, 37, 31, 77, 121, 159, 63, 169, 15, 42, 122, 132, 53, 120, 71, 99, 187, 14, 127, 33, 64, 58, 148, 83, 44, 22, 17, 54, 30, 4, 147, 138, 56, 104, 154, 72, 134, 29, 162, 12, 107, 26, 133, 95, 79, 142, 109, 110, 3, 59, 113, 145, 62, 129, 32, 149, 171, 125, 151, 34, 173, 91, 167, 21, 39, 49, 60, 18, 102, 111, 106, 2, 23, 8, 70, 179, 47, 45, 11, 76, 51, 92, 161, 156, 19, 118, 103, 68, 24, 175, 81, 174, 184, 41, 87, 10, 80, 69, 46, 20, 168, 181, 146, 67, 100, 75, 94, 28, 9, 93, 119, 7, 66, 6, 166, 78, 52, 178, 50, 85, 13, 131, 16, 135, 155, 116, 130, 126, 176, 82, 61, 40, 84, 86, 98, 97, 108, 74, 182, 57, 164, 150, 163, 25, 96, 36, 144, 27, 112, 160, 48, 101, 137, 140, 152, 186, 115, 180, 114, 43, 170, 165, 65, 5, 172, 73, 157, 183, 143, 90, 89, 105, 177, 158, 123, 139, 128, 141 } } } } }, 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 { "32", "1 -0.36", "14 0.08", "17 -0.24", "18 -0.18", "19 -0.2", "2 -0.57", "20 0.09", "21 -0.15", "22 0.57", "23 -0.15", "24 -0.15", "25 0.18", "26 -0.15", "27 -0.15", "28 -0.18", "29 -0.11", "3 -0.81", "31 -0.15", "32 -0.15", "4 0.33", "5 0.55", "57 0.15", "58 0.15", "59 0.15", "6 0.27", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "69 0.15", "7 0.27", "70 0.15" } }, { 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 { 13, 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 { "11", "1 1 acceptor", "1 13 hydrophobe", "1 15 hydrophobe", "1 16 hydrophobe", "1 2 acceptor", "1 3 cation", "1 30 hydrophobe", "1 4 cation", "5 4 17 18 19 21 rings", "6 14 20 23 24 26 27 rings", "6 4 19 28 29 31 32 rings" } } }, count { heavy-atom 32, 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 1 } } }