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Showing structure for FDB016914 (8-Acetylegelolide)
131752229 -OEChem-03232323433D 42 44 0 1 0 0 0 0 0999 V2000 -1.2183 2.0908 -0.6890 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1516 -0.2023 -0.5014 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5592 -2.3165 -1.1324 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6417 -1.2930 0.1122 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5302 4.2418 -0.3058 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0721 -0.7529 0.6584 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3382 0.9539 0.6300 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6476 0.7796 -0.5206 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4236 -0.1280 0.7209 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8738 2.3587 0.3454 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9055 -1.5229 1.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0455 -2.2792 0.1659 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6727 -0.2577 -0.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4060 -1.6289 0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3443 3.0373 -0.2293 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3880 3.0658 1.5883 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0443 -0.1189 -0.2015 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1326 -3.7441 0.6393 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6497 -2.1997 0.2855 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9604 1.0095 -0.4329 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4737 -0.5263 -0.3846 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1078 -0.5669 -1.7419 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2130 0.9766 1.5828 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1463 0.5312 -1.4647 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0975 0.2004 1.5241 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6440 2.3494 -0.4345 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7968 -2.1508 1.2718 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4290 -1.4416 2.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6085 3.1503 2.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7151 4.0827 1.3456 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2399 2.5338 2.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8586 -4.2131 0.6434 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7464 -4.3463 -0.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5559 -3.8231 1.6467 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9803 -3.1967 0.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0218 -2.8288 -1.7207 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8075 1.4336 -1.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7974 1.7966 0.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0074 0.6970 -0.3624 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6193 -1.3280 -2.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1655 -0.8262 -1.6408 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0332 0.4156 -2.2147 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 15 1 0 0 0 0 2 9 1 0 0 0 0 2 21 1 0 0 0 0 3 12 1 0 0 0 0 3 36 1 0 0 0 0 4 17 1 0 0 0 0 4 19 1 0 0 0 0 5 15 2 0 0 0 0 6 21 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 23 1 0 0 0 0 8 13 1 0 0 0 0 8 24 1 0 0 0 0 9 11 1 0 0 0 0 9 25 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 26 1 0 0 0 0 11 12 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 13 17 2 0 0 0 0 14 19 2 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 17 20 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 131752229 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 52 54 17 16 96 14 108 80 55 116 88 46 19 27 59 101 65 34 107 40 21 103 76 83 115 92 79 120 10 29 89 122 63 114 35 15 41 62 90 93 72 119 36 78 28 8 13 57 58 109 44 4 100 22 39 110 30 71 51 99 12 104 70 112 50 118 97 91 113 77 25 37 26 47 121 32 31 45 123 48 23 66 106 42 84 73 67 24 117 74 38 43 61 68 33 111 98 2 95 53 69 20 49 64 75 9 18 87 105 102 60 81 5 94 82 11 56 86 85 1 7 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.43 10 0.06 12 0.46 13 -0.18 14 -0.18 15 0.66 17 -0.04 19 -0.01 2 -0.43 20 0.18 21 0.66 22 0.06 3 -0.68 35 0.15 36 0.4 4 -0.28 5 -0.57 6 -0.57 8 0.46 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 5 1 7 8 10 15 rings 5 4 13 14 17 19 rings 7 7 8 9 11 12 13 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 5 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 2 > <PUBCHEM_CONFORMER_ID> 07DA612500000003 > <PUBCHEM_MMFF94_ENERGY> 40.1135 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.654 > <PUBCHEM_SHAPE_FINGERPRINT> 104564 63 18266459802150884977 10967382 1 18265326223280204595 11578080 2 16882682826490100468 11680986 33 17907018726450242763 12035758 1 18339364196362545306 12553582 1 18337663123325984633 12788726 201 18338248068070620854 13027679 85 18410576184597018293 13140716 1 18411130364243097649 14178342 30 15458448645453264792 14790565 3 18337967683483678389 14955137 171 18193869048506388323 1601671 61 18340773633252165881 16752209 62 18264491689781275966 16945 1 18265035977816699835 19591789 44 18408601487298414691 20510252 161 18340487755912877776 20600515 1 18269292217150557796 20905425 154 18125156030900333823 21141583 151 18341336621744248196 22182313 1 18118949520216857589 2334 1 18193548089752900337 23402539 116 18341885290916001966 23419403 2 17417227884934908000 23557571 272 18201155435160456088 23558518 356 17907288107205625863 23559900 14 17764027269333560705 2748010 2 18265038310015778341 3084891 72 18408881802502664818 352729 6 17187274674355503137 484985 159 15045307340837897830 589210 1 17689720087458442931 5939293 188 18338507634081466617 7364860 26 17909551992687516785 81228 2 18198925642368701688 84936 31 17202205329528167208 9709674 26 17834391598527437523 > <PUBCHEM_SHAPE_MULTIPOLES> 417.53 5.43 4.42 1.13 1 2.31 -0.02 -1.67 -1.44 -0.29 0.66 0.92 0.04 0.98 > <PUBCHEM_SHAPE_SELFOVERLAP> 897.748 > <PUBCHEM_SHAPE_VOLUME> 232.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB016914 (8-Acetylegelolide)
