PC-Compounds ::= { { id { id cid 46449755 }, 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 }, element { o, o, o, o, n, n, 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 }, charge { { aid 3, value -1 }, { aid 6, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 11, 11, 12, 12, 12, 13, 13, 14, 15, 16, 16, 17, 18, 18, 19, 19, 20, 21, 21, 21 }, aid2 { 14, 19, 10, 6, 6, 7, 10, 12, 15, 8, 9, 22, 11, 13, 23, 24, 25, 14, 15, 26, 27, 28, 29, 16, 30, 18, 17, 17, 31, 32, 20, 33, 20, 21, 34, 35, 36, 37 }, order { single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 5, top 8, bottom 9, below 22, 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 }, conformers { { x { { 23666, 10, -4 }, { 16309, 10, -4 }, { -44757, 10, -4 }, { -34265, 10, -4 }, { 9823, 10, -4 }, { -36491, 10, -4 }, { -3391, 10, -4 }, { -13269, 10, -4 }, { -2172, 10, -4 }, { 17046, 10, -4 }, { -20199, 10, -4 }, { 15129, 10, -4 }, { -1558, 10, -3 }, { 26474, 10, -4 }, { -29439, 10, -4 }, { -24822, 10, -4 }, { -3175, 10, -3 }, { 38225, 10, -4 }, { 33734, 10, -4 }, { 4294, 10, -3 }, { 32788, 10, -4 }, { -6995, 10, -4 }, { -11946, 10, -4 }, { 4448, 10, -4 }, { 1906, 10, -4 }, { -18217, 10, -4 }, { 13698, 10, -4 }, { 25832, 10, -4 }, { 9697, 10, -4 }, { -10382, 10, -4 }, { -26607, 10, -4 }, { -38868, 10, -4 }, { 42856, 10, -4 }, { 51931, 10, -4 }, { 23664, 10, -4 }, { 32575, 10, -4 }, { 41334, 10, -4 } }, y { { 10953, 10, -4 }, { -20532, 10, -4 }, { 22652, 10, -4 }, { 21763, 10, -4 }, { -12319, 10, -4 }, { 17274, 10, -4 }, { -18288, 10, -4 }, { -11714, 10, -4 }, { -33429, 10, -4 }, { -1212, 10, -3 }, { -397, 10, -4 }, { -6543, 10, -4 }, { -16886, 10, -4 }, { -1045, 10, -4 }, { 5752, 10, -4 }, { -1074, 10, -3 }, { 58, 10, -3 }, { -368, 10, -4 }, { 19384, 10, -4 }, { 12898, 10, -4 }, { 33124, 10, -4 }, { -1709, 10, -3 }, { -38283, 10, -4 }, { -37795, 10, -4 }, { -36398, 10, -4 }, { 3477, 10, -4 }, { -13659, 10, -4 }, { -448, 10, -3 }, { 2694, 10, -4 }, { -25595, 10, -4 }, { -14751, 10, -4 }, { 5107, 10, -4 }, { -8403, 10, -4 }, { 17171, 10, -4 }, { 37958, 10, -4 }, { 33133, 10, -4 }, { 39149, 10, -4 } }, z { { 2087, 10, -4 }, { -10357, 10, -4 }, { -4987, 10, -4 }, { 14275, 10, -4 }, { 10624, 10, -4 }, { 2771, 10, -4 }, { 11582, 10, -4 }, { 255, 10, -3 }, { 9303, 10, -4 }, { -1407, 10, -4 }, { 6847, 10, -4 }, { 22936, 10, -4 }, { -10199, 10, -4 }, { -3643, 10, -4 }, { -1603, 10, -4 }, { -18648, 10, -4 }, { -14351, 10, -4 }, { -10764, 10, -4 }, { -1415, 10, -4 }, { -9316, 10, -4 }, { 3716, 10, -4 }, { 21896, 10, -4 }, { 10374, 10, -4 }, { 16884, 10, -4 }, { -383, 10, -4 }, { 16816, 10, -4 }, { 31129, 10, -4 }, { 22174, 10, -4 }, { 25125, 10, -4 }, { -14032, 10, -4 }, { -28583, 10, -4 }, { -21206, 10, -4 }, { -16312, 10, -4 }, { -1352, 10, -3 }, { 91, 10, -4 }, { 14658, 10, -4 }, { 485, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.07.16" }, value sval "02C4C45B00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 577184, 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 { 35605, 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 17605581871392911998", "10291535 26 18123750030833511744", "10498660 4 18408880711918484397", "10968037 57 8790621311293609853", "11221954 11 18266185113555045252", "11552529 35 12107776449897380052", "11615756 256 18116163349072818884", "11640471 11 18116129182238635787", "12173636 292 18335707203519423807", "12363563 72 12679461971603314006", "12403259 327 12902086687933316815", "12788726 201 18193543683423059303", "12824470 246 8646474233491301997", "12841375 7 10663833995868887056", "12892183 10 12324239494680418412", "13103583 49 12252722795992049164", "13134695 92 17100560697509355322", "13464514 151 18410019818981364550", "14123250 116 18341331184110241353", "14123255 52 18335422352698210577", "14142880 1 17822853207704631943", "14251764 38 18124024900330369328", "14429115 67 10737287948400181809", "14955137 171 17826789240215528674", "15295992 7 18260557705595890098", "15342168 16 18113340786781046557", "15534591 1 18408609183869584403", "15664445 248 16049791846580139589", "1741750 31 18260827154616816114", "17980427 23 18053629600305993858", "1813 80 17403451871417008347", "18186145 218 18113900468280205670", "19930381 70 16902988800168038453", "20291156 8 9583518724222035061", "20361792 2 12391515320896652555", "20671657 53 15123791799024993210", "21041028 32 17107902033399969338", "21524375 3 18040711476419009362", "21713013 43 16199862998553680031", "21864079 5 18410570703875850753", "22182937 141 18263654007437992073", "22749437 52 18119525698490806820", "22907989 373 17758405453690629814", "23227448 37 18340492269749562557", "23419403 2 17121482295252304451", "23557571 272 17756995871399938866", "25 1 18335989687966286934", "2637199 183 18338809913510435403", "469060 322 16444192117576396635", "474 4 18335697192029440339", "5895379 119 18058725776381412696", "59027123 10 17988367065326252612", "6442390 28 18188228553835259843", "7399639 24 17620205655879708626", "81228 2 17243877936348522210", "9981440 41 18196359541159249530" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39873, 10, -2 }, { 785, 10, -2 }, { 329, 10, -2 }, { 163, 10, -2 }, { 15, 10, -1 }, { 58, 10, -2 }, { 22, 10, -2 }, { 735, 10, -2 }, { -217, 10, -2 }, { -39, 10, -2 }, { 91, 10, -2 }, { -37, 10, -2 }, { -47, 10, -2 }, { -44, 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 { 849532, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2235, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.07.16" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 103, 150, 158, 107, 75, 79, 59, 66, 62, 88, 163, 138, 139, 98, 89, 108, 84, 52, 40, 64, 135, 148, 112, 65, 113, 121, 18, 137, 104, 94, 61, 53, 5, 68, 67, 76, 99, 110, 130, 116, 164, 142, 136, 26, 85, 131, 47, 146, 11, 101, 155, 162, 166, 24, 140, 161, 111, 114, 96, 165, 97, 51, 87, 119, 13, 78, 70, 46, 124, 20, 2, 73, 63, 48, 132, 105, 143, 106, 125, 74, 92, 21, 91, 120, 157, 37, 133, 6, 28, 15, 4, 93, 45, 14, 109, 39, 60, 36, 82, 86, 56, 118, 90, 117, 69, 9, 81, 17, 41, 127, 25, 19, 126, 123, 129, 159, 160, 134, 83, 156, 122, 100, 35, 57, 115, 38, 44, 27, 16, 80, 12, 34, 42, 10, 141, 151, 29, 32, 49, 7, 154, 152, 71, 144, 43, 23, 145, 50, 149, 8, 128, 22, 147, 153, 77, 31, 54, 33, 72, 102, 58, 30, 95, 55, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.28", "10 0.71", "11 -0.15", "12 0.3", "13 -0.15", "14 0.05", "15 0.13", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.04", "2 -0.57", "20 -0.15", "21 0.18", "26 0.15", "3 -0.52", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "4 -0.52", "5 -0.66", "6 0.91", "7 0.44", "8 -0.14" } }, { 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 { 5, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 3 anion", "1 4 acceptor", "5 1 14 18 19 20 rings", "6 8 11 13 15 16 17 rings" } } }, count { heavy-atom 21, 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 3 } } }