PC-Compounds ::= { { id { id cid 55311997 }, 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 }, element { o, o, o, n, n, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 7, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 23, 23, 24, 24, 25, 26, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 17, 25, 28, 26, 29, 9, 17, 32, 6, 7, 18, 22, 8, 22, 10, 13, 30, 11, 14, 12, 31, 15, 19, 33, 34, 35, 16, 36, 16, 20, 37, 18, 38, 39, 40, 41, 42, 43, 44, 45, 22, 23, 24, 25, 46, 27, 47, 26, 27, 48, 49, 50, 51, 52, 53, 54 }, order { double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 4, top 10, bottom 13, below 30, 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 }, conformers { { x { { 11947, 10, -4 }, { -73539, 10, -4 }, { -74098, 10, -4 }, { 29539, 10, -4 }, { -6847, 10, -4 }, { -14731, 10, -4 }, { -12776, 10, -4 }, { -25452, 10, -4 }, { 40267, 10, -4 }, { 52055, 10, -4 }, { 55865, 10, -4 }, { 66734, 10, -4 }, { 44185, 10, -4 }, { 59114, 10, -4 }, { 73792, 10, -4 }, { 69981, 10, -4 }, { 16164, 10, -4 }, { 717, 10, -3 }, { 7063, 10, -3 }, { 85456, 10, -4 }, { -3859, 10, -3 }, { -26291, 10, -4 }, { -50257, 10, -4 }, { -38873, 10, -4 }, { -62207, 10, -4 }, { -6249, 10, -3 }, { -50824, 10, -4 }, { -72396, 10, -4 }, { -73528, 10, -4 }, { 36325, 10, -4 }, { 50354, 10, -4 }, { 31927, 10, -4 }, { 35692, 10, -4 }, { 52352, 10, -4 }, { 47422, 10, -4 }, { 56278, 10, -4 }, { 75363, 10, -4 }, { 9491, 10, -4 }, { 8983, 10, -4 }, { 80846, 10, -4 }, { 6991, 10, -3 }, { 64092, 10, -4 }, { 82383, 10, -4 }, { 93332, 10, -4 }, { 89867, 10, -4 }, { -4961, 10, -3 }, { -29969, 10, -4 }, { -50298, 10, -4 }, { -82341, 10, -4 }, { -6573, 10, -3 }, { -69555, 10, -4 }, { -83623, 10, -4 }, { -7082, 10, -3 }, { -66994, 10, -4 } }, y { { -14016, 10, -4 }, { -6276, 10, -4 }, { 21239, 10, -4 }, { -10874, 10, -4 }, { -12048, 10, -4 }, { -1208, 10, -4 }, { -23693, 10, -4 }, { -20486, 10, -4 }, { -11488, 10, -4 }, { -3036, 10, -4 }, { 8029, 10, -4 }, { 15812, 10, -4 }, { -25986, 10, -4 }, { -6319, 10, -4 }, { 12531, 10, -4 }, { 1466, 10, -4 }, { -12204, 10, -4 }, { -11238, 10, -4 }, { 2761, 10, -3 }, { 20716, 10, -4 }, { 233, 10, -4 }, { -6995, 10, -4 }, { -6558, 10, -4 }, { 14043, 10, -4 }, { 462, 10, -4 }, { 14273, 10, -4 }, { 21063, 10, -4 }, { -2038, 10, -3 }, { 35328, 10, -4 }, { -7433, 10, -4 }, { 10579, 10, -4 }, { -9816, 10, -4 }, { -31606, 10, -4 }, { -26534, 10, -4 }, { -31176, 10, -4 }, { -14874, 10, -4 }, { -1225, 10, -4 }, { -19418, 10, -4 }, { -1727, 10, -4 }, { 26472, 10, -4 }, { 36837, 10, -4 }, { 28794, 10, -4 }, { 31028, 10, -4 }, { 20685, 10, -4 }, { 16792, 10, -4 }, { -17291, 10, -4 }, { 19647, 10, -4 }, { 31767, 10, -4 }, { -2409, 10, -3 }, { -22871, 10, -4 }, { -25424, 10, -4 }, { 39247, 10, -4 }, { 37717, 10, -4 }, { 40267, 10, -4 } }, z { { 12587, 10, -4 }, { 585, 10, -3 }, { 1996, 10, -4 }, { -2252, 10, -4 }, { -7802, 10, -4 }, { -7652, 10, -4 }, { -4825, 10, -4 }, { -2534, 10, -4 }, { 7409, 10, -4 }, { 3085, 10, -4 }, { 10675, 10, -4 }, { 6692, 10, -4 }, { 10188, 10, -4 }, { -849, 10, -3 }, { -4883, 10, -4 }, { -12474, 10, -4 }, { 1193, 10, -4 }, { -10984, 10, -4 }, { 14979, 10, -4 }, { -9354, 10, -4 }, { -2673, 10, -4 }, { -4303, 10, -4 }, { 84, 10, -3 }, { -461, 10, -3 }, { 2418, 10, -4 }, { 48, 10, -3 }, { -3034, 10, -4 }, { 7644, 10, -4 }, { -167, 10, -4 }, { 1682, 10, -3 }, { 19695, 10, -4 }, { -12075, 10, -4 }, { 14233, 10, -4 }, { 1747, 10, -3 }, { 1097, 10, -4 }, { -14559, 10, -4 }, { -21524, 10, -4 }, { -17891, 10, -4 }, { -16113, 10, -4 }, { 18746, 10, -4 }, { 9131, 10, -4 }, { 23691, 10, -4 }, { -11376, 10, -4 }, { -1749, 10, -4 }, { -18584, 10, -4 }, { 2251, 10, -4 }, { -7353, 10, -4 }, { -4698, 10, -4 }, { 10339, 10, -4 }, { 15972, 10, -4 }, { -1656, 10, -4 }, { 1459, 10, -4 }, { -10508, 10, -4 }, { 7106, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "034BFE7D00000007" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 832009, 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 { 40601, 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 { "10 15 18409730664529438067", "10369192 42 18131351917005019935", "10554248 39 18127957629662346366", "106641 1 18186806911349696283", "10816530 90 17775276206279758256", "11135609 127 16988271097997831032", "11315181 36 18186802475133412351", "11386260 185 15554437527472551152", "11991303 11 16486965232735846710", "12120059 9 13262394488603874697", "125118 31 18410855421663711000", "12539765 74 18201443523606607687", "12596602 18 18187926136523784115", "13668630 136 9511462221253415348", "13782708 43 10737290125536845151", "14251757 52 18412540985916087888", "14251764 18 17967253113119857911", "14347424 109 18261949627361588538", "14394314 77 18409170978725522021", "14461889 52 17676774249038814610", "14565420 104 18040149596471653474", "14849402 71 18186806923533244900", "14933364 13 18342176669876027582", "15183329 4 13470689234980544782", "15188451 53 8574440816235895886", "15461852 350 17703781527988266421", "15510800 12 11819270002048871888", "1577012 14 18410288086712106951", "16126227 98 18335985349711876843", "16989713 51 17416955301100111527", "16994733 274 18260827089965577232", "1768 124 7853576812395169352", "17686467 74 18335699503602820235", "18603816 31 12973888169588605851", "20281389 69 18410571777965743298", "20691028 202 18411697699289588612", "21033648 29 18129649946394167298", "21130935 74 18187365381415325763", "21424621 283 18334295370654989914", "21521239 73 11671772772071725822", "21585482 111 18336544915495326380", "22224240 67 16950281827752559306", "23559900 14 8574131840399537991", "23576562 1 17416668319569092421", "24771293 8 17894633655728724756", "29717793 49 11239996767916245650", "34797466 226 17989211456123564366", "3627633 1 17694774520911139623", "3663271 9 18114178605967289219", "3711267 37 18343031012208237768", "4073 2 18114185241359913483", "4403749 210 18334010589249702463", "444769 64 10735883902448404127", "5265222 85 18272087236112459527", "5718773 13 8790881887011835404", "5758199 1 17894914026888641250", "59682541 52 16128658531714133828", "6438161 24 10159699080176181764", "9689198 14 18342460343828339172" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55429, 10, -2 }, { 2911, 10, -2 }, { 312, 10, -2 }, { 111, 10, -2 }, { 32, 10, -1 }, { 146, 10, -2 }, { 9, 10, -2 }, { 2014, 10, -2 }, { 191, 10, -2 }, { -199, 10, -2 }, { 54, 10, -2 }, { 18, 10, -1 }, { 4, 10, -2 }, { 68, 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 { 1179877, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3113, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 7, 26, 155, 174, 132, 79, 139, 49, 193, 88, 81, 20, 153, 187, 66, 195, 46, 84, 188, 15, 1, 72, 148, 127, 69, 178, 157, 33, 32, 158, 185, 63, 147, 146, 21, 107, 190, 23, 37, 99, 45, 172, 149, 106, 143, 144, 181, 6, 55, 34, 92, 145, 175, 28, 19, 138, 151, 13, 39, 136, 134, 58, 111, 198, 76, 161, 11, 131, 59, 36, 119, 130, 14, 35, 100, 31, 77, 83, 41, 2, 62, 194, 102, 170, 18, 108, 196, 12, 73, 169, 122, 165, 8, 192, 44, 91, 180, 70, 126, 52, 60, 82, 67, 4, 38, 25, 68, 9, 87, 50, 71, 97, 116, 57, 154, 186, 135, 171, 74, 51, 179, 183, 3, 117, 24, 54, 56, 133, 166, 85, 30, 197, 128, 5, 75, 10, 109, 129, 78, 29, 90, 22, 86, 96, 48, 191, 110, 93, 118, 200, 43, 98, 64, 47, 27, 156, 163, 95, 112, 80, 176, 104, 113, 168, 140, 160, 159, 17, 182, 162, 164, 89, 152, 53, 177, 121, 16, 173, 114, 105, 61, 189, 115, 124, 94, 120, 199, 125, 141, 167, 40, 42, 184, 103, 150, 65, 123, 137, 101, 142 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.57", "10 -0.14", "11 -0.15", "12 -0.14", "14 -0.15", "15 -0.14", "16 -0.15", "17 0.57", "18 0.32", "19 0.14", "2 -0.36", "20 0.14", "21 0.05", "22 0.46", "23 -0.15", "24 -0.15", "25 0.08", "26 0.08", "27 -0.15", "28 0.28", "29 0.28", "3 -0.36", "31 0.15", "32 0.37", "36 0.15", "37 0.15", "4 -0.73", "46 0.15", "47 0.15", "48 0.15", "5 0.58", "6 -0.71", "7 -0.42", "8 -0.23", "9 0.44" } }, { 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 { 8, 10, 0 } }, { 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "3 6 8 22 cation", "5 5 6 7 8 22 rings", "6 10 11 12 14 15 16 rings", "6 21 23 24 25 26 27 rings" } } }, count { heavy-atom 29, 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 2 } } }