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Showing structure for CHEM025588: 28-Norbrassinolide
13845880 -OEChem-03242319553D 79 82 0 1 0 0 0 0 0999 V2000 3.3899 -2.7251 -0.2950 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9139 3.4411 0.3867 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4762 0.0224 2.3599 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2808 1.0516 1.8663 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1836 -2.3615 -1.5722 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0504 -0.1863 1.3331 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8300 -0.1149 -0.0537 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1089 -1.1770 0.5508 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5288 -1.1605 -0.0510 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1643 0.2606 0.1667 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1369 -0.4634 0.6989 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6249 0.4811 -0.4472 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2499 1.2545 0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7185 -2.4624 0.4604 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1799 1.4074 -0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1735 -2.0053 0.6653 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6257 -0.6292 0.0328 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4165 0.1706 0.1722 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0171 -0.2366 -1.5865 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3739 -2.2602 0.6051 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1257 1.8813 0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5754 0.5150 -1.9951 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1248 -0.2537 -0.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6062 2.1691 -0.1785 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6626 -0.2910 0.9820 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4806 1.0988 0.4553 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4325 -1.9640 -0.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2665 1.6990 0.1587 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9965 0.3283 0.5136 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3639 0.0019 -0.9483 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7220 0.5041 -1.4689 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8448 -0.0256 -0.5703 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7943 2.0299 -1.5323 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2261 -0.9679 1.6276 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4710 -1.3658 -1.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2833 0.3596 1.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0005 -0.1634 1.7486 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2358 1.3970 1.3854 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8120 2.0891 -0.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4338 -3.1910 1.2261 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6030 -2.9445 -0.5168 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1380 1.5027 -1.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5491 2.3664 0.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7954 -2.3899 -0.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5765 -2.4052 1.6023 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4982 -0.7926 1.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5774 -0.1547 -0.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0681 -0.2065 -2.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5082 -1.1721 -1.8731 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6223 0.5815 -1.9879 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8032 -1.9661 1.5684 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7718 -3.1493 0.8092 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9104 1.9898 1.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5605 2.6860 -0.4352 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5788 0.5467 -2.4317 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0692 -0.3627 -2.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0490 1.3996 -2.3671 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7318 -1.0300 0.3482 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4068 -0.2553 -1.1977 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8191 2.2325 -1.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7692 -1.3811 0.9247 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5403 1.3223 0.2895 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8298 2.0795 1.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2258 2.2058 0.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6879 2.0365 -0.7023 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0072 1.4082 0.6813 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3591 4.1035 -0.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8633 -0.6310 2.7361 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4645 1.9406 2.2149 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5873 0.3955 -1.6141 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3496 -1.0902 -1.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8234 0.0130 2.2575 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8638 0.1060 -2.4814 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9801 0.5603 0.3437 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7174 -1.0863 -0.3307 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7965 0.0566 -1.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9902 2.4287 -2.1595 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7474 2.3513 -1.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7087 2.4861 -0.5409 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 27 1 0 0 0 0 2 24 1 0 0 0 0 2 67 1 0 0 0 0 3 25 1 0 0 0 0 3 68 1 0 0 0 0 4 26 1 0 0 0 0 4 69 1 0 0 0 0 5 27 2 0 0 0 0 6 29 1 0 0 0 0 6 72 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 20 1 0 0 0 0 9 35 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 36 1 0 0 0 0 11 16 1 0 0 0 0 11 18 1 0 0 0 0 11 37 1 0 0 0 0 12 17 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 13 15 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 16 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 23 1 0 0 0 0 17 27 1 0 0 0 0 17 46 1 0 0 0 0 18 25 1 0 0 0 0 18 28 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 24 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 26 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 26 1 0 0 0 0 24 60 1 0 0 0 0 25 29 1 0 0 0 0 25 61 1 0 0 0 0 26 62 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 29 30 1 0 0 0 0 29 66 1 0 0 0 0 30 31 1 0 0 0 0 30 70 1 0 0 0 0 30 71 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 73 1 0 0 0 0 32 74 1 0 0 0 0 32 75 1 0 0 0 0 32 76 1 0 0 0 0 33 77 1 0 0 0 0 33 78 1 0 0 0 0 33 79 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 13845880 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 -0.43 17 0.06 2 -0.68 20 0.28 24 0.28 25 0.28 26 0.28 27 0.66 29 0.28 3 -0.68 4 -0.68 5 -0.57 6 -0.68 67 0.4 68 0.4 69 0.4 72 0.4 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 15 1 2 acceptor 1 2 donor 1 28 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 6 donor 3 31 32 33 hydrophobe 5 7 8 11 14 16 rings 6 12 17 21 23 24 26 rings 6 7 8 9 10 13 15 rings 7 1 9 10 12 17 20 27 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 33 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 12 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <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> 1 > <PUBCHEM_CONFORMER_ID> 00D3457800000001 > <PUBCHEM_MMFF94_ENERGY> 132.1086 > <PUBCHEM_FEATURE_SELFOVERLAP> 76.207 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 17967814989637631136 10411042 1 18051698734009514950 10835480 77 18339361967216580272 10951579 204 17460318750671091229 11007060 377 18410862045136005563 11719270 70 18040997340888986138 12082328 90 18343299255154846941 12236239 1 17703512116910096827 12788726 201 16916521263307998288 12838862 33 18411127057439877024 13533116 47 18059861636512339938 13811026 1 18408319960550325621 14117953 113 18411705392261519572 14251764 18 17418375796338034789 15131766 46 16156265228087689612 15142383 8 17530963588151964052 15183329 4 17132116857831225813 15328829 1 17703785951097900733 20157964 124 18413389830462441342 20511986 3 18271237317623321598 20715895 44 18260547848798692476 21033648 29 17748547043979512075 21150785 3 16630525150491881185 21792934 111 18188759557736959138 21792965 106 17821451248353743165 21859007 373 17677040270438214669 22149856 69 18192739841727702099 23081809 10 17131839737840590035 23522609 53 17274283685401081801 23559900 14 18339923813648009569 249057 25 17489032548063963779 255183 451 17771919229703223542 335352 9 18411143520424192574 34797466 226 18060427897336959359 3633792 109 18411981321934362273 4073 2 18261961858958877827 4093350 32 17489316256718989030 4340502 62 18408045126083489594 4760202 170 18339630171536338845 5104073 3 18189061910396884241 59755656 215 18113618946211854895 6086070 43 17703506717988701587 9962374 69 17988357066938481950 > <PUBCHEM_SHAPE_MULTIPOLES> 643.91 22.01 2.59 1.43 30.08 0.08 -0.07 -9.23 -2.81 -3.83 -0.06 0.8 -0.04 2.25 > <PUBCHEM_SHAPE_SELFOVERLAP> 1339.916 > <PUBCHEM_SHAPE_VOLUME> 364.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM025588: 28-Norbrassinolide
