PC-Compounds ::= { { id { id cid 69840310 }, 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 }, element { s, s, f, f, f, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 6, 7, 7, 8, 9, 9, 10, 10, 10, 10, 11, 12, 12, 13, 13, 14, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 30, 31, 32, 33, 34, 34, 34, 36, 36, 36 }, aid2 { 11, 15, 12, 20, 35, 35, 35, 29, 36, 37, 61, 37, 14, 15, 11, 12, 13, 38, 14, 39, 40, 16, 17, 18, 19, 21, 41, 22, 42, 43, 44, 45, 25, 26, 24, 28, 23, 46, 23, 47, 48, 27, 49, 31, 50, 32, 51, 29, 34, 33, 52, 33, 31, 32, 35, 53, 54, 55, 56, 57, 58, 37, 59, 60 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 11, top 12, bottom 13, below 38, 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 }, conformers { { x { { -14144, 10, -4 }, { -35506, 10, -4 }, { 50021, 10, -4 }, { 54393, 10, -4 }, { 58971, 10, -4 }, { 23569, 10, -4 }, { 49719, 10, -4 }, { 49093, 10, -4 }, { -707, 10, -3 }, { -3925, 10, -3 }, { -25718, 10, -4 }, { -39329, 10, -4 }, { -47181, 10, -4 }, { -20177, 10, -4 }, { -2863, 10, -4 }, { -4802, 10, -3 }, { -53503, 10, -4 }, { -26958, 10, -4 }, { 10343, 10, -4 }, { -17719, 10, -4 }, { -55179, 10, -4 }, { -60665, 10, -4 }, { -61503, 10, -4 }, { -963, 10, -3 }, { 20865, 10, -4 }, { 1259, 10, -3 }, { 4246, 10, -4 }, { -11933, 10, -4 }, { 10033, 10, -4 }, { 35879, 10, -4 }, { 33634, 10, -4 }, { 25357, 10, -4 }, { 1942, 10, -4 }, { 1276, 10, -3 }, { 49533, 10, -4 }, { 29695, 10, -4 }, { 43707, 10, -4 }, { -45124, 10, -4 }, { -49492, 10, -4 }, { -32861, 10, -4 }, { -43112, 10, -4 }, { -52916, 10, -4 }, { -30668, 10, -4 }, { -2012, 10, -3 }, { -35421, 10, -4 }, { -55803, 10, -4 }, { -65583, 10, -4 }, { -6707, 10, -3 }, { -1412, 10, -3 }, { 19371, 10, -4 }, { 4802, 10, -4 }, { -18031, 10, -4 }, { 41776, 10, -4 }, { 26895, 10, -4 }, { 6301, 10, -4 }, { 6761, 10, -4 }, { 19424, 10, -4 }, { 18773, 10, -4 }, { 30128, 10, -4 }, { 2412, 10, -3 }, { 58881, 10, -4 } }, y { { 7694, 10, -4 }, { -30444, 10, -4 }, { 36525, 10, -4 }, { 36824, 10, -4 }, { 19169, 10, -4 }, { -31942, 10, -4 }, { -8303, 10, -4 }, { -26124, 10, -4 }, { 402, 10, -3 }, { -2394, 10, -4 }, { 1053, 10, -4 }, { -14073, 10, -4 }, { 9917, 10, -4 }, { -157, 10, -4 }, { 835, 10, -3 }, { 12709, 10, -4 }, { 18252, 10, -4 }, { -5447, 10, -4 }, { 13523, 10, -4 }, { -309, 10, -2 }, { 23836, 10, -4 }, { 29379, 10, -4 }, { 3217, 10, -3 }, { -32244, 10, -4 }, { 10508, 10, -4 }, { 21546, 10, -4 }, { -326, 10, -2 }, { -29914, 10, -4 }, { -31612, 10, -4 }, { 23535, 10, -4 }, { 15514, 10, -4 }, { 26552, 10, -4 }, { -3027, 10, -3 }, { -34046, 10, -4 }, { 28887, 10, -4 }, { -20535, 10, -4 }, { -1896, 10, -3 }, { -6145, 10, -4 }, { -1512, 10, -3 }, { -1202, 10, -3 }, { 6561, 10, -4 }, { 16193, 10, -4 }, { -15592, 10, -4 }, { -5823, 10, -4 }, { 923, 10, -4 }, { 26036, 10, -4 }, { 35872, 10, -4 }, { 40839, 10, -4 }, { -33053, 10, -4 }, { 4234, 10, -4 }, { 24487, 10, -4 }, { -28994, 10, -4 }, { 13091, 10, -4 }, { 32828, 10, -4 }, { -29593, 10, -4 }, { -34655, 10, -4 }, { -25414, 10, -4 }, { -43174, 10, -4 }, { -22046, 10, -4 }, { -11406, 10, -4 }, { -7013, 10, -4 } }, z { { -382, 10, -3 }, { -1229, 10, -4 }, { -12637, 10, -4 }, { 8659, 10, -4 }, { -3075, 10, -4 }, { -7237, 10, -4 }, { -13866, 10, -4 }, { 304, 10, -4 }, { 20771, 10, -4 }, { 2151, 10, -4 }, { 6954, 10, -4 }, { -8301, 10, -4 }, { -2729, 10, -4 }, { 19525, 10, -4 }, { 9094, 10, -4 }, { -16369, 10, -4 }, { 6497, 10, -4 }, { 31535, 10, -4 }, { 6467, 10, -4 }, { -2978, 10, -4 }, { -20784, 10, -4 }, { 2083, 10, -4 }, { -11557, 10, -4 }, { 8306, 10, -4 }, { 15114, 10, -4 }, { -472, 10, -3 }, { 6936, 10, -4 }, { -15633, 10, -4 }, { -5717, 10, -4 }, { 1384, 10, -4 }, { 12573, 10, -4 }, { -7262, 10, -4 }, { -17002, 10, -4 }, { 19118, 10, -4 }, { -1337, 10, -4 }, { -13217, 10, -4 }, { -8001, 10, -4 }, { 1067, 10, -3 }, { -12297, 10, -4 }, { -16881, 10, -4 }, { -23842, 10, -4 }, { 17151, 10, -4 }, { 29795, 10, -4 }, { 40077, 10, -4 }, { 34293, 10, -4 }, { -31401, 10, -4 }, { 9267, 10, -4 }, { -14994, 10, -4 }, { 18179, 10, -4 }, { 23868, 10, -4 }, { -1169, 10, -3 }, { -24584, 10, -4 }, { 19351, 10, -4 }, { -15997, 10, -4 }, { -26932, 10, -4 }, { 28261, 10, -4 }, { 2013, 10, -3 }, { 18496, 10, -4 }, { -24051, 10, -4 }, { -10816, 10, -4 }, { -10608, 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 "0429ADB600000001" }, { 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 { 89939, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 45736, 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 { "105312 117 18339359772815502157", "10675989 125 18340207371436529808", "11093857 51 17631724967930538446", "11578080 2 18410301289916042605", "12788726 201 17975964685923876603", "13111901 51 18202290190467112625", "13617811 41 17976538635589249623", "14068700 675 17271711789990433459", "14117953 113 18126003754761046782", "14713325 29 18191303978484634611", "14747281 78 18044383721223747993", "15274700 147 16241830506994201508", "15439362 3 18338511924865006765", "15664445 248 17766563448075652471", "16067689 134 17408260065935363673", "17492 54 18269285555935933998", "17852330 28 14078204864593519053", "20771845 165 18408042905190350221", "22121540 332 17677884622111348724", "23559900 14 18201149971080879995", "27425 322 17749387100321372681", "3027735 51 17983295129450841403", "3298306 158 18342731966224003747", "4403749 210 17769084985396045112", "508706 21 18191033502397072270", "5265222 85 17764874992983068976" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 72473, 10, -2 }, { 1305, 10, -2 }, { 59, 10, -1 }, { 201, 10, -2 }, { 21, 10, -1 }, { 133, 10, -2 }, { 85, 10, -2 }, { -1444, 10, -2 }, { -438, 10, -2 }, { -364, 10, -2 }, { -121, 10, -2 }, { 102, 10, -2 }, { 39, 10, -2 }, { 141, 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 { 1543606, 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 { 4105, 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, 131, 89, 164, 23, 91, 149, 60, 147, 116, 113, 114, 166, 4, 127, 193, 80, 61, 90, 20, 99, 105, 40, 109, 104, 51, 5, 108, 134, 133, 97, 115, 188, 145, 6, 7, 2, 159, 117, 16, 71, 189, 167, 86, 70, 181, 3, 43, 8, 152, 28, 170, 102, 98, 128, 24, 84, 14, 142, 33, 67, 171, 17, 175, 138, 81, 179, 49, 88, 180, 132, 32, 139, 103, 55, 35, 121, 111, 69, 30, 58, 47, 192, 130, 146, 46, 66, 9, 191, 173, 141, 11, 151, 18, 183, 10, 185, 13, 41, 74, 107, 96, 187, 110, 53, 144, 101, 161, 157, 48, 73, 190, 129, 56, 63, 156, 150, 37, 168, 106, 112, 143, 79, 72, 148, 172, 59, 64, 38, 68, 39, 87, 153, 50, 62, 76, 163, 22, 126, 44, 124, 176, 19, 125, 95, 165, 45, 29, 119, 100, 65, 34, 77, 25, 169, 83, 174, 122, 36, 82, 160, 186, 92, 21, 93, 162, 123, 155, 136, 120, 178, 182, 54, 26, 57, 12, 177, 27, 184, 135, 118, 85, 31, 42, 158, 52, 78, 15, 137, 75, 140, 94, 154 } } } } }, 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 { "50", "1 -0.08", "10 0.32", "11 -0.14", "12 0.23", "13 -0.14", "14 0.05", "15 0.33", "16 -0.15", "17 -0.15", "18 0.18", "19 0.05", "2 -0.33", "20 0.1", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.14", "28 -0.15", "29 0.08", "3 -0.34", "30 -0.14", "31 -0.15", "32 -0.15", "33 -0.15", "34 0.14", "35 1.16", "36 0.34", "37 0.66", "4 -0.34", "41 0.15", "42 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.34", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "6 -0.36", "61 0.5", "7 -0.65", "8 -0.57", "9 -0.57" } }, { 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 { 1, 10, 1 } }, { 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 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "3 7 8 37 anion", "5 1 9 11 14 15 rings", "6 13 16 17 21 22 23 rings", "6 19 25 26 30 31 32 rings", "6 20 24 27 28 29 33 rings" } } }, count { heavy-atom 37, 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 } } }