PC-Compounds ::= { { id { id cid 53454660 }, 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 }, element { o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 5, value -1 } } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 12, 14, 14, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 26, 26, 27, 27, 28, 30, 30, 30 }, aid2 { 11, 13, 15, 25, 30, 29, 29, 11, 14, 15, 13, 15, 32, 12, 17, 33, 11, 12, 13, 31, 16, 18, 19, 20, 34, 23, 24, 21, 35, 22, 36, 37, 38, 39, 25, 40, 25, 41, 26, 42, 27, 43, 28, 44, 28, 45, 29, 46, 47, 48 }, order { double, double, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 11, top 12, bottom 13, below 31, parity any, type tetrahedral }, planar { left 12, ltop 9, lbottom 10, right 16, rtop 20, rbottom 34, parity any, 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 }, conformers { { x { { -4632, 10, -4 }, { 1931, 10, -3 }, { -15458, 10, -4 }, { -52642, 10, -4 }, { 19569, 10, -4 }, { 18854, 10, -4 }, { -10613, 10, -4 }, { 733, 10, -4 }, { 21009, 10, -4 }, { 10169, 10, -4 }, { -2351, 10, -4 }, { 21601, 10, -4 }, { 10548, 10, -4 }, { -21489, 10, -4 }, { -9132, 10, -4 }, { 31394, 10, -4 }, { 20605, 10, -4 }, { -20279, 10, -4 }, { -33167, 10, -4 }, { 43528, 10, -4 }, { -30747, 10, -4 }, { -43636, 10, -4 }, { 20016, 10, -4 }, { 2079, 10, -3 }, { -42425, 10, -4 }, { 19611, 10, -4 }, { 20385, 10, -4 }, { 19797, 10, -4 }, { 19384, 10, -4 }, { -50733, 10, -4 }, { 11124, 10, -4 }, { 1276, 10, -4 }, { 17514, 10, -4 }, { 30679, 10, -4 }, { -11165, 10, -4 }, { -35025, 10, -4 }, { 42865, 10, -4 }, { 52376, 10, -4 }, { 45243, 10, -4 }, { -29084, 10, -4 }, { -52782, 10, -4 }, { 19866, 10, -4 }, { 2079, 10, -3 }, { 19155, 10, -4 }, { 20442, 10, -4 }, { -42494, 10, -4 }, { -49523, 10, -4 }, { -59848, 10, -4 } }, y { { -15818, 10, -4 }, { -45926, 10, -4 }, { -22998, 10, -4 }, { 18505, 10, -4 }, { 52517, 10, -4 }, { 5239, 10, -3 }, { -18232, 10, -4 }, { -35101, 10, -4 }, { -10312, 10, -4 }, { -2824, 10, -3 }, { -20152, 10, -4 }, { -18712, 10, -4 }, { -37396, 10, -4 }, { -873, 10, -3 }, { -2527, 10, -3 }, { -18952, 10, -4 }, { 3661, 10, -4 }, { 2263, 10, -4 }, { -10571, 10, -4 }, { -10223, 10, -4 }, { 11416, 10, -4 }, { -1418, 10, -4 }, { 10562, 10, -4 }, { 10702, 10, -4 }, { 9574, 10, -4 }, { 24504, 10, -4 }, { 24644, 10, -4 }, { 31546, 10, -4 }, { 46258, 10, -4 }, { 2951, 10, -3 }, { -34792, 10, -4 }, { -40751, 10, -4 }, { -14516, 10, -4 }, { -26071, 10, -4 }, { 4579, 10, -4 }, { -19323, 10, -4 }, { -3214, 10, -4 }, { -16481, 10, -4 }, { -4641, 10, -4 }, { 19817, 10, -4 }, { -2991, 10, -4 }, { 5191, 10, -4 }, { 5813, 10, -4 }, { 29602, 10, -4 }, { 29854, 10, -4 }, { 3594, 10, -3 }, { 26165, 10, -4 }, { 35568, 10, -4 } }, z { { -21568, 10, -4 }, { 5295, 10, -4 }, { 23579, 10, -4 }, { -3383, 10, -4 }, { -6985, 10, -4 }, { 15582, 10, -4 }, { 1025, 10, -4 }, { 13308, 10, -4 }, { 3988, 10, -4 }, { -7943, 10, -4 }, { -10231, 10, -4 }, { -6787, 10, -4 }, { 3893, 10, -4 }, { -112, 10, -4 }, { 13221, 10, -4 }, { -16034, 10, -4 }, { 4063, 10, -4 }, { -8614, 10, -4 }, { 7289, 10, -4 }, { -16488, 10, -4 }, { -9711, 10, -4 }, { 6191, 10, -4 }, { 16172, 10, -4 }, { -7976, 10, -4 }, { -2309, 10, -4 }, { 16238, 10, -4 }, { -7908, 10, -4 }, { 4198, 10, -4 }, { 4269, 10, -4 }, { -12262, 10, -4 }, { -16719, 10, -4 }, { 2174, 10, -3 }, { 12548, 10, -4 }, { -24238, 10, -4 }, { -14026, 10, -4 }, { 1342, 10, -3 }, { -24861, 10, -4 }, { -18075, 10, -4 }, { -7253, 10, -4 }, { -16369, 10, -4 }, { 11844, 10, -4 }, { 25622, 10, -4 }, { -1766, 10, -3 }, { 25823, 10, -4 }, { -17444, 10, -4 }, { -8985, 10, -4 }, { -22621, 10, -4 }, { -11906, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "032FA74400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1167836, 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 { 76184, 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 { "10165383 225 17191822739668272978", "10190206 1 17905917802833450558", "10675989 125 18119814608145584036", "11221954 11 18265611176784851187", "12156800 1 16604880935474906355", "12769317 202 18116432548937857239", "12788726 201 17619914954690526798", "13134695 92 18124023542729872143", "13583140 156 18337116670743192263", "14142880 1 16901032782025726914", "14466204 15 18409725149785960546", "14713325 29 17399809683994666916", "151778 21 18268437995669100585", "15210252 30 18189909612619372620", "15238133 3 18187646843533085354", "17138139 8 16034032064940472748", "17974551 9 17677594518908824250", "20764821 26 17327172148907986165", "20905425 154 17692809290004396094", "21344244 78 17106195617893416827", "21475661 188 18336536141187662189", "21860390 5 18270109103003049613", "21987440 362 18336261353460156348", "23558518 356 18197479930122339447", "23559900 14 18409449168272978989", "238 59 18201728378811672163", "25019877 29 14893872141299720974", "5252454 2 17626119893879982009", "57527573 199 17543021790587952104", "5776283 40 18337124452833887284", "6086070 43 18266166246169772775", "9981440 41 17696736032642903584" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56723, 10, -2 }, { 751, 10, -2 }, { 691, 10, -2 }, { 174, 10, -2 }, { 1119, 10, -2 }, { 747, 10, -2 }, { -21, 10, -2 }, { 257, 10, -2 }, { 271, 10, -2 }, { -576, 10, -2 }, { -214, 10, -2 }, { -49, 10, -2 }, { -28, 10, -2 }, { 209, 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 { 1232379, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3065, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 110, 46, 162, 169, 181, 61, 53, 52, 90, 72, 98, 160, 12, 128, 132, 63, 143, 31, 167, 130, 56, 103, 39, 107, 16, 173, 35, 126, 10, 118, 51, 37, 171, 42, 138, 136, 94, 47, 159, 70, 89, 69, 161, 84, 67, 178, 54, 164, 73, 148, 88, 117, 111, 145, 43, 92, 165, 15, 19, 105, 125, 121, 124, 151, 17, 104, 76, 99, 75, 11, 166, 57, 80, 14, 41, 168, 147, 78, 77, 50, 129, 48, 123, 9, 13, 127, 150, 33, 163, 102, 22, 85, 25, 58, 114, 157, 153, 176, 119, 101, 4, 170, 112, 141, 174, 71, 139, 100, 156, 18, 8, 120, 149, 154, 109, 28, 23, 116, 158, 60, 135, 142, 81, 172, 30, 21, 45, 66, 97, 29, 20, 86, 137, 44, 95, 26, 49, 74, 64, 82, 175, 180, 91, 68, 38, 152, 108, 140, 96, 34, 55, 3, 122, 2, 7, 106, 6, 131, 179, 40, 177, 155, 65, 62, 115, 36, 133, 24, 134, 79, 27, 59, 144, 5, 93, 87, 146, 83, 113, 32 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.57", "10 0.26", "11 0.57", "12 -0.04", "13 0.57", "14 0.12", "15 0.69", "16 -0.29", "17 0.1", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.14", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.08", "26 -0.15", "27 -0.15", "28 -0.18", "29 0.98", "3 -0.57", "30 0.28", "32 0.37", "33 0.4", "34 0.15", "35 0.15", "36 0.15", "4 -0.36", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "5 -0.9", "6 -0.9", "7 -0.24", "8 -0.49", "9 -0.6" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 66, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "15", "1 1 acceptor", "1 10 anion", "1 2 acceptor", "1 20 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 8 donor", "1 9 cation", "1 9 donor", "3 5 6 29 anion", "6 14 18 19 21 22 25 rings", "6 17 23 24 26 27 28 rings", "6 7 8 10 11 13 15 rings" } } }, count { heavy-atom 30, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 41 } } }