PC-Compounds ::= { { id { id cid 5282338 }, 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, o, o, o, o, o, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 20, 21, 23, 23, 23, 25, 25, 26, 27, 28, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 21, 22, 19, 27, 30, 28, 31, 26, 55, 24, 11, 12, 13, 14, 19, 50, 20, 22, 22, 24, 52, 15, 16, 32, 17, 18, 33, 14, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 20, 21, 51, 24, 25, 26, 27, 53, 29, 28, 29, 54, 56, 57, 58, 59, 60, 61 }, order { single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, 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, double, single, single, single, double, 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 }, conformers { { x { { -6216, 10, -4 }, { 37392, 10, -4 }, { -66291, 10, -4 }, { -75381, 10, -4 }, { -31734, 10, -4 }, { -138, 10, -2 }, { 64031, 10, -4 }, { 30692, 10, -4 }, { 4928, 10, -4 }, { -1882, 10, -3 }, { 62809, 10, -4 }, { 7104, 10, -3 }, { 50832, 10, -4 }, { 43811, 10, -4 }, { 54457, 10, -4 }, { 76715, 10, -4 }, { 73273, 10, -4 }, { 63081, 10, -4 }, { 28398, 10, -4 }, { 14478, 10, -4 }, { 10683, 10, -4 }, { -6558, 10, -4 }, { -35911, 10, -4 }, { -21701, 10, -4 }, { -44422, 10, -4 }, { -40179, 10, -4 }, { -57788, 10, -4 }, { -62351, 10, -4 }, { -53547, 10, -4 }, { -67473, 10, -4 }, { -84448, 10, -4 }, { 58409, 10, -4 }, { 81117, 10, -4 }, { 5192, 10, -3 }, { 43928, 10, -4 }, { 4185, 10, -3 }, { 49671, 10, -4 }, { 45413, 10, -4 }, { 60069, 10, -4 }, { 49942, 10, -4 }, { 81584, 10, -4 }, { 7596, 10, -3 }, { 83346, 10, -4 }, { 77323, 10, -4 }, { 80628, 10, -4 }, { 64232, 10, -4 }, { 66053, 10, -4 }, { 52274, 10, -4 }, { 6657, 10, -3 }, { 22881, 10, -4 }, { 16559, 10, -4 }, { -26479, 10, -4 }, { -40862, 10, -4 }, { -57171, 10, -4 }, { -36673, 10, -4 }, { -57828, 10, -4 }, { -74645, 10, -4 }, { -71172, 10, -4 }, { -84787, 10, -4 }, { -94421, 10, -4 }, { -81554, 10, -4 } }, y { { 37318, 10, -4 }, { 29444, 10, -4 }, { -534, 10, -3 }, { -13705, 10, -4 }, { -7776, 10, -4 }, { -7968, 10, -4 }, { -7592, 10, -4 }, { 7646, 10, -4 }, { 14878, 10, -4 }, { 14449, 10, -4 }, { -1892, 10, -3 }, { -11616, 10, -4 }, { -2192, 10, -4 }, { 2553, 10, -4 }, { -29997, 10, -4 }, { -2398, 10, -3 }, { 611, 10, -4 }, { -22341, 10, -4 }, { 21054, 10, -4 }, { 24619, 10, -4 }, { 37296, 10, -4 }, { 20477, 10, -4 }, { -3015, 10, -4 }, { 876, 10, -4 }, { -2347, 10, -4 }, { -7134, 10, -4 }, { -5956, 10, -4 }, { -10154, 10, -4 }, { -10744, 10, -4 }, { -17058, 10, -4 }, { -3385, 10, -4 }, { -15825, 10, -4 }, { -15318, 10, -4 }, { 6796, 10, -4 }, { -8562, 10, -4 }, { -551, 10, -3 }, { 10284, 10, -4 }, { -2743, 10, -3 }, { -38335, 10, -4 }, { -35151, 10, -4 }, { -29773, 10, -4 }, { -3071, 10, -3 }, { -15771, 10, -4 }, { 9043, 10, -4 }, { -1749, 10, -4 }, { 3904, 10, -4 }, { -21477, 10, -4 }, { -2147, 10, -3 }, { -32491, 10, -4 }, { 1145, 10, -4 }, { 46335, 10, -4 }, { 20617, 10, -4 }, { 93, 10, -3 }, { -14034, 10, -4 }, { -10887, 10, -4 }, { -19599, 10, -4 }, { -15014, 10, -4 }, { -25465, 10, -4 }, { 4473, 10, -4 }, { -7764, 10, -4 }, { 864, 10, -4 } }, z { { 3902, 10, -4 }, { -4866, 10, -4 }, { -18353, 10, -4 }, { 6547, 10, -4 }, { 24554, 10, -4 }, { -3707, 10, -4 }, { -1855, 10, -4 }, { -8319, 10, -4 }, { -2462, 10, -4 }, { 1569, 10, -4 }, { -11023, 10, -4 }, { 10335, 10, -4 }, { 1385, 10, -4 }, { -11252, 10, -4 }, { -4664, 10, -4 }, { -14724, 10, -4 }, { 19178, 10, -4 }, { 17719, 10, -4 }, { -5265, 10, -4 }, { -2183, 10, -4 }, { 981, 10, -4 }, { 629, 10, -4 }, { 1423, 10, -4 }, { -599, 10, -4 }, { -942, 10, -3 }, { 13877, 10, -4 }, { -7728, 10, -4 }, { 4768, 10, -4 }, { 15569, 10, -4 }, { -26398, 10, -4 }, { 10381, 10, -4 }, { -20544, 10, -4 }, { 8198, 10, -4 }, { 757, 10, -3 }, { 6932, 10, -4 }, { -18352, 10, -4 }, { -16356, 10, -4 }, { 84, 10, -3 }, { -4, 10, -2 }, { -13328, 10, -4 }, { -6814, 10, -4 }, { -23354, 10, -4 }, { -17685, 10, -4 }, { 13464, 10, -4 }, { 26966, 10, -4 }, { 24405, 10, -4 }, { 28314, 10, -4 }, { 18688, 10, -4 }, { 15764, 10, -4 }, { -8319, 10, -4 }, { 176, 10, -3 }, { 4157, 10, -4 }, { -1915, 10, -3 }, { 25279, 10, -4 }, { 32334, 10, -4 }, { -30908, 10, -4 }, { -34394, 10, -4 }, { -20443, 10, -4 }, { 2768, 10, -4 }, { 1133, 10, -3 }, { 20045, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00509A2200000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1153423, 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 { 60901, 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 12751241406569382661", "10669705 162 18336261241615711895", "10753850 27 18334012791871599448", "10917259 69 18265614278981327845", "10981352 41 18202843241296233510", "11273773 46 17967250880085199203", "11297750 10 18337379500661041076", "11410812 94 16226038943781342868", "11456790 92 18339939168810376977", "11475781 23 11458719309495302950", "117089 54 18121790431068672634", "12760667 363 18410859845474731693", "13533116 47 18271245018911250432", "13553644 42 17749662983562517811", "1361 87 17895212016447050722", "13782708 43 17969223511609696851", "13885169 86 9367336046704178414", "14216079 64 18408325483967698947", "14444916 359 17167869673516596179", "14931854 50 17603872161509481194", "15183329 4 16515685520473253374", "15510800 12 18334298664936817978", "15519825 34 15984809480785797151", "15685185 35 7781216839062662014", "16126227 98 8430303654200005533", "18393751 57 12103851133620869261", "19301679 30 18271253733072638548", "19841028 212 18335425698451224594", "20105231 36 15502382249310060865", "21315764 119 16298102073209447846", "21585481 104 14707202167899411358", "21792934 111 18272368668297525721", "23559900 14 17749671917241887245", "23569943 247 18409727362116591963", "3004659 81 18040442088218208844", "32027 91 18337673134789256785", "3383291 50 18407760343586972394", "34797466 226 16588592040419801637", "3504750 166 17917715669625320477", "3986486 107 12829490295387325210", "439807 62 17967536769908247808", "4403749 210 11167938066272881253", "444735 82 10375609083264248715", "4461854 278 17989211447761152910", "474113 269 18201715142154911845", "6126387 218 18130499769623696313", "6697151 62 18337380638763323753", "6712543 237 16343706504035907103" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59254, 10, -2 }, { 2602, 10, -2 }, { 368, 10, -2 }, { 182, 10, -2 }, { 1, 10, 0 }, { 353, 10, -2 }, { -12, 10, -2 }, { -2436, 10, -2 }, { -128, 10, -2 }, { -453, 10, -2 }, { 5, 10, -1 }, { 106, 10, -2 }, { -123, 10, -2 }, { -31, 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 { 1222464, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3453, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 71, 14, 27, 69, 66, 36, 49, 55, 45, 33, 74, 50, 51, 1, 40, 13, 26, 37, 8, 17, 34, 35, 15, 52, 60, 70, 53, 32, 11, 43, 28, 68, 57, 58, 42, 9, 4, 20, 25, 54, 10, 23, 63, 47, 12, 21, 39, 59, 38, 19, 44, 65, 61, 30, 7, 64, 3, 67, 29, 5, 73, 18, 41, 72, 56, 48, 62, 24, 22, 31, 46, 6, 16 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.08", "10 -0.49", "11 0.27", "12 0.27", "13 0.27", "14 0.3", "19 0.72", "2 -0.57", "20 0.14", "21 -0.11", "22 0.44", "23 0.09", "24 0.54", "25 -0.15", "26 0.08", "27 0.08", "28 0.08", "29 -0.15", "3 -0.36", "30 0.28", "31 0.28", "4 -0.36", "5 -0.53", "50 0.37", "51 0.15", "52 0.37", "53 0.15", "54 0.15", "55 0.45", "6 -0.57", "7 -0.81", "8 -0.73", "9 -0.57" } }, { 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 { 12, 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 { "12", "1 10 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 acceptor", "1 7 cation", "1 8 donor", "3 11 15 16 hydrophobe", "3 12 17 18 hydrophobe", "5 1 9 20 21 22 rings", "6 23 25 26 27 28 29 rings" } } }, count { heavy-atom 31, 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 22 } } }