PC-Compound ::= { id { id cid 53346482 }, 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 }, element { o, o, o, o, 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, 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, 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 16, 16, 17, 18, 18, 20, 20, 21, 21, 22, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31, 32, 33, 34, 34, 35, 36, 36, 36, 37, 37, 37 }, aid2 { 9, 10, 15, 17, 19, 11, 17, 45, 12, 13, 15, 14, 15, 19, 9, 10, 11, 38, 41, 42, 39, 40, 43, 44, 18, 46, 47, 16, 24, 20, 48, 49, 19, 27, 21, 25, 26, 28, 29, 30, 31, 23, 36, 37, 50, 32, 33, 34, 51, 32, 52, 33, 53, 35, 54, 30, 55, 31, 56, 59, 60, 57, 58, 35, 61, 62, 66, 67, 68, 63, 64, 65 }, order { single, single, double, double, double, 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, single, double, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { -67859, 10, -4 }, { 16284, 10, -4 }, { -52733, 10, -4 }, { 24817, 10, -4 }, { -4661, 10, -3 }, { 30912, 10, -4 }, { 20083, 10, -4 }, { -61121, 10, -4 }, { -54883, 10, -4 }, { -74358, 10, -4 }, { -59759, 10, -4 }, { 33363, 10, -4 }, { 37627, 10, -4 }, { 10644, 10, -4 }, { 22023, 10, -4 }, { 35543, 10, -4 }, { -43911, 10, -4 }, { 25984, 10, -4 }, { 26407, 10, -4 }, { -3613, 10, -4 }, { -30104, 10, -4 }, { 4964, 10, -4 }, { 12283, 10, -4 }, { 46453, 10, -4 }, { 12072, 10, -4 }, { 33047, 10, -4 }, { 4207, 10, -3 }, { -8271, 10, -4 }, { -122, 10, -2 }, { -21517, 10, -4 }, { -25444, 10, -4 }, { 5221, 10, -4 }, { 26197, 10, -4 }, { 52958, 10, -4 }, { 50768, 10, -4 }, { -2774, 10, -4 }, { -4565, 10, -4 }, { -58585, 10, -4 }, { -81774, 10, -4 }, { -79156, 10, -4 }, { -48816, 10, -4 }, { -49492, 10, -4 }, { -60621, 10, -4 }, { -67306, 10, -4 }, { -39019, 10, -4 }, { 44161, 10, -4 }, { 30003, 10, -4 }, { 12257, 10, -4 }, { 12611, 10, -4 }, { 12253, 10, -4 }, { 49061, 10, -4 }, { 6374, 10, -4 }, { 4386, 10, -3 }, { 40501, 10, -4 }, { -1793, 10, -4 }, { -8713, 10, -4 }, { -5616, 10, -4 }, { 31849, 10, -4 }, { -24814, 10, -4 }, { -31961, 10, -4 }, { 59821, 10, -4 }, { 55832, 10, -4 }, { -12721, 10, -4 }, { -9046, 10, -4 }, { 826, 10, -4 }, { -10863, 10, -4 }, { 3905, 10, -4 }, { -7231, 10, -4 } }, y { { -25436, 10, -4 }, { 13896, 10, -4 }, { 23019, 10, -4 }, { 37029, 10, -4 }, { 10727, 10, -4 }, { 4677, 10, -4 }, { 25499, 10, -4 }, { -7571, 10, -4 }, { -19592, 10, -4 }, { -14808, 10, -4 }, { 5506, 10, -4 }, { -6933, 10, -4 }, { 5503, 10, -4 }, { 35829, 10, -4 }, { 14613, 10, -4 }, { 16518, 10, -4 }, { 19255, 10, -4 }, { -191, 10, -2 }, { 27278, 10, -4 }, { 315, 10, -2 }, { 23456, 10, -4 }, { -53784, 10, -4 }, { -41707, 10, -4 }, { -4521, 10, -4 }, { -18889, 10, -4 }, { -30614, 10, -4 }, { 17545, 10, -4 }, { 28064, 10, -4 }, { 30915, 10, -4 }, { 24043, 10, -4 }, { 26894, 10, -4 }, { -30193, 10, -4 }, { -41919, 10, -4 }, { -3519, 10, -4 }, { 7514, 10, -4 }, { -51183, 10, -4 }, { -59512, 10, -4 }, { -6846, 10, -4 }, { -9644, 10, -4 }, { -1862, 10, -3 }, { -2606, 10, -3 }, { -17637, 10, -4 }, { 428, 10, -3 }, { 12706, 10, -4 }, { 7269, 10, -4 }, { -8591, 10, -4 }, { -4841, 10, -4 }, { 45154, 10, -4 }, { 3814, 10, -3 }, { -61697, 10, -4 }, { -13141, 10, -4 }, { -10055, 10, -4 }, { -31085, 10, -4 }, { 26091, 10, -4 }, { 28595, 10, -4 }, { 33549, 10, -4 }, { -29809, 10, -4 }, { -50823, 10, -4 }, { 21773, 10, -4 }, { 26459, 10, -4 }, { -11326, 10, -4 }, { 8324, 10, -4 }, { -52587, 10, -4 }, { -68878, 10, -4 }, { -61625, 10, -4 }, { -43933, 10, -4 }, { -47298, 10, -4 }, { -60467, 10, -4 } }, z { { 13666, 10, -4 }, { -24665, 10, -4 }, { -9998, 10, -4 }, { 14742, 10, -4 }, { 8686, 10, -4 }, { -928, 10, -3 }, { -4955, 10, -4 }, { 4123, 10, -4 }, { 11121, 10, -4 }, { 6327, 10, -4 }, { 11642, 10, -4 }, { -17836, 10, -4 }, { 3271, 10, -4 }, { -9149, 10, -4 }, { -13739, 10, -4 }, { 11585, 10, -4 }, { -208, 10, -3 }, { -13048, 10, -4 }, { 7431, 10, -4 }, { -7299, 10, -4 }, { -3871, 10, -4 }, { 657, 10, -4 }, { -4136, 10, -4 }, { 7673, 10, -4 }, { -1207, 10, -3 }, { -9568, 10, -4 }, { 23971, 10, -4 }, { 5393, 10, -4 }, { -18276, 10, -4 }, { 7106, 10, -4 }, { -16562, 10, -4 }, { -7615, 10, -4 }, { -5112, 10, -4 }, { 2, 10, 0 }, { 2815, 10, -3 }, { 13721, 10, -4 }, { -10007, 10, -4 }, { -6526, 10, -4 }, { 12492, 10, -4 }, { -274, 10, -3 }, { 4707, 10, -4 }, { 20438, 10, -4 }, { 22486, 10, -4 }, { 8314, 10, -4 }, { 14459, 10, -4 }, { -188, 10, -2 }, { -28071, 10, -4 }, { -3617, 10, -4 }, { -19694, 10, -4 }, { 2884, 10, -4 }, { 1706, 10, -4 }, { -14795, 10, -4 }, { -10505, 10, -4 }, { 30499, 10, -4 }, { 14092, 10, -4 }, { -28226, 10, -4 }, { -694, 10, -3 }, { -2493, 10, -4 }, { 17202, 10, -4 }, { -2525, 10, -3 }, { 23156, 10, -4 }, { 3772, 10, -3 }, { -12354, 10, -4 }, { -6514, 10, -4 }, { -19308, 10, -4 }, { 12317, 10, -4 }, { 2149, 10, -3 }, { 17453, 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 "032E00B200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1029166, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 55848, 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 { "10794284 68 17829050154719967984", "11285246 1 17178583073513759155", "11443803 9 17897183505874777948", "13561361 72 18409169947811220163", "1361 2 18338527459962033731", "14537116 161 8285941033970882707", "15320291 9 17474668837950568695", "15444296 8 16154252923971253871", "15475509 84 17617631681994669650", "17909252 39 17906455420246651098", "19315092 285 17628616579912580769", "19611394 137 17114082376061073154", "20764821 26 18118150020249145635", "20775530 9 17545331773848491940", "21133410 58 18046336716368908255", "23572383 38 18335977559242484709", "44426695 316 17842862145903176739", "4616759 239 15745545447193748930", "50080093 196 18126836321529535479", "50742298 180 17970067957941319915", "57527306 92 15895892297755305876", "57676310 18 17837780281440223075", "59444896 2 17533783969365599148", "6176135 31 18339648940373857427", "86090 222 18341341023616312779" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 72302, 10, -2 }, { 1365, 10, -2 }, { 808, 10, -2 }, { 214, 10, -2 }, { 256, 10, -1 }, { 1172, 10, -2 }, { 43, 10, -2 }, { 117, 10, -2 }, { 848, 10, -2 }, { -66, 10, -2 }, { -12, 10, -1 }, { -217, 10, -2 }, { -8, 10, -1 }, { 368, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1571461, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3923, 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, 28, 30, 137, 91, 145, 114, 157, 121, 156, 160, 80, 46, 83, 151, 93, 140, 142, 132, 42, 108, 81, 119, 29, 127, 39, 158, 98, 115, 118, 55, 99, 152, 103, 79, 104, 163, 69, 66, 135, 136, 100, 134, 73, 149, 88, 58, 49, 61, 141, 32, 129, 159, 113, 97, 36, 117, 120, 95, 43, 147, 63, 76, 105, 153, 110, 128, 133, 111, 72, 65, 148, 77, 74, 90, 82, 60, 64, 124, 131, 59, 155, 107, 56, 35, 75, 37, 54, 57, 102, 34, 67, 162, 40, 94, 62, 154, 116, 47, 87, 123, 126, 101, 11, 130, 26, 21, 144, 50, 161, 71, 112, 38, 89, 85, 18, 70, 68, 20, 143, 52, 27, 150, 146, 139, 86, 125, 53, 4, 33, 31, 25, 84, 24, 51, 17, 2, 22, 45, 78, 10, 15, 109, 122, 5, 44, 23, 14, 48, 8, 19, 96, 41, 16, 3, 106, 138, 13, 7, 92, 6, 9, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "47", "1 -0.52", "10 0.26", "11 0.3", "12 0.44", "13 0.12", "14 0.44", "15 0.69", "16 0.09", "17 0.54", "18 -0.14", "19 0.54", "2 -0.57", "20 -0.14", "21 0.09", "22 0.14", "23 -0.14", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "4 -0.57", "45 0.37", "5 -0.73", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.48", "60 0.15", "61 0.15", "62 0.15", "7 -0.42", "9 0.26" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 98, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "3 22 36 37 hydrophobe", "4 1 8 9 10 rings", "6 13 16 24 27 34 35 rings", "6 18 23 25 26 32 33 rings", "6 20 21 28 29 30 31 rings", "6 6 7 13 15 16 19 rings" } } }, count { heavy-atom 37, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }