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Showing structure for CHEM028760: Icariside E5
91884923 -OEChem-12202212043D 71 73 0 1 0 0 0 0 0999 V2000 2.7519 0.6089 0.1483 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0124 -0.9087 0.4877 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5164 -2.4179 -0.1041 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3948 0.2965 0.3613 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9078 -2.8926 1.1805 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3938 3.2785 0.2763 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5551 1.0573 2.3816 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7386 0.3180 -2.9948 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7037 -1.6062 1.1857 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0587 -4.2509 1.7477 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0931 6.0549 0.7351 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7283 -1.4328 0.5660 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0730 -0.0671 -0.0284 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2456 -1.7572 0.3841 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0904 1.0007 0.4583 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3630 -0.5874 0.8192 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3424 2.3475 -0.2121 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2012 -0.8188 -2.0885 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1863 0.1428 0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4294 0.2295 -1.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5066 -1.5481 -2.5245 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0385 1.1308 1.1575 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4893 -0.2597 -3.3579 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2701 1.3042 -1.3397 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4949 2.2922 -0.3812 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1898 -2.2671 -1.3844 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8791 2.2055 0.8674 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1434 -1.6028 -0.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8666 -3.5945 -1.1028 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3710 3.4129 -0.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7741 -2.2658 0.4396 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4972 -4.2576 -0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4510 -3.5933 0.7211 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1569 0.3665 3.4063 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3888 4.6016 -0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2996 5.7319 -0.3983 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9757 -0.2515 0.8319 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0132 -1.4818 1.6235 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0596 -0.1279 -1.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0366 -2.0282 -0.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1681 1.1427 1.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4292 -0.4541 1.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2086 2.2739 -1.2965 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3470 2.7228 0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4764 -1.5858 -1.6914 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2727 -2.4111 -1.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4135 0.3666 1.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0862 -2.6725 2.1107 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2702 -2.2813 -3.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2141 -0.8502 -2.9910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1170 0.5063 -3.8525 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6833 -1.0651 -4.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7508 1.3787 -2.3125 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5676 4.1256 -0.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0445 2.9448 1.6463 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3735 -0.5802 -0.8876 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1231 -4.1215 -1.6948 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0592 3.2655 -1.5148 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1471 0.6504 -3.8122 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2351 -5.2914 0.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4524 0.3781 4.3141 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3354 -0.6743 3.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1078 0.8666 3.6156 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7006 4.8078 0.7746 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7093 6.6108 -0.6753 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9654 5.4777 -1.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7101 -5.1578 1.7932 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0926 0.3842 0.9587 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7340 0.1174 1.5304 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4059 -0.1744 -0.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6604 6.8032 0.4824 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 2 19 1 0 0 0 0 3 12 1 0 0 0 0 3 46 1 0 0 0 0 4 13 1 0 0 0 0 4 47 1 0 0 0 0 5 14 1 0 0 0 0 5 48 1 0 0 0 0 6 17 1 0 0 0 0 6 54 1 0 0 0 0 7 22 1 0 0 0 0 7 34 1 0 0 0 0 8 23 1 0 0 0 0 8 59 1 0 0 0 0 9 31 1 0 0 0 0 9 37 1 0 0 0 0 10 33 1 0 0 0 0 10 67 1 0 0 0 0 11 36 1 0 0 0 0 11 71 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 38 1 0 0 0 0 13 15 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 15 17 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 23 1 0 0 0 0 18 45 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 24 1 0 0 0 0 21 26 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 27 2 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 25 2 0 0 0 0 24 53 1 0 0 0 0 25 27 1 0 0 0 0 25 30 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 27 55 1 0 0 0 0 28 31 1 0 0 0 0 28 56 1 0 0 0 0 29 32 2 0 0 0 0 29 57 1 0 0 0 0 30 35 2 0 0 0 0 30 58 1 0 0 0 0 31 33 2 0 0 0 0 32 33 1 0 0 0 0 32 60 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 34 63 1 0 0 0 0 35 36 1 0 0 0 0 35 64 1 0 0 0 0 36 65 1 0 0 0 0 36 66 1 0 0 0 0 37 68 1 0 0 0 0 37 69 1 0 0 0 0 37 70 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 91884923 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 45 51 32 39 42 11 21 48 33 20 52 44 49 18 16 7 36 10 31 17 14 35 25 54 29 12 53 46 40 56 15 19 30 23 5 38 26 37 6 55 50 28 8 4 43 41 34 27 9 2 22 3 24 47 13 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 51 1 -0.56 10 -0.53 11 -0.68 12 0.28 13 0.28 14 0.28 15 0.28 16 0.56 17 0.28 18 0.14 19 0.08 2 -0.36 20 -0.14 21 0.14 22 0.08 23 0.28 24 -0.15 25 0.03 26 -0.14 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 -0.18 31 0.08 32 -0.15 33 0.08 34 0.28 35 -0.29 36 0.42 37 0.28 4 -0.68 46 0.4 47 0.4 48 0.4 5 -0.68 53 0.15 54 0.4 55 0.15 56 0.15 57 0.15 58 0.15 59 0.4 6 -0.68 60 0.15 64 0.15 67 0.45 7 -0.36 71 0.4 8 -0.68 9 -0.36 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 12.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 20 1 1 acceptor 1 10 donor 1 11 acceptor 1 11 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 8 donor 1 9 acceptor 6 1 12 13 14 15 16 rings 6 19 20 22 24 25 27 rings 6 26 28 29 31 32 33 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 37 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 6 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 50 > <PUBCHEM_CONFORMER_ID> 057A0D7B00000001 > <PUBCHEM_MMFF94_ENERGY> 130.7078 > <PUBCHEM_FEATURE_SELFOVERLAP> 101.579 > <PUBCHEM_SHAPE_FINGERPRINT> 107951 10 17982160128686919551 11621639 254 17901419941319421164 11763715 3 18117580602301992740 12058002 1 16097174840375175420 12422481 6 17702397306329153508 12597179 24 17836083369318624353 12633257 1 17059221517079024615 12788726 201 18196626589177249823 14004853 49 17905639634543622849 144659 39 17989203750735983364 14932701 244 18187353385649996216 17980427 26 12426287406163388805 20600515 1 18128273348629299455 3737641 26 18265613363314159994 4058900 60 17622167858279847056 469060 322 18194683906845101952 59444896 2 17406316524672553521 > <PUBCHEM_SHAPE_MULTIPOLES> 696.88 9.97 6.84 2.39 10.9 8.12 -0.66 -2.45 2.86 -11.26 0.81 -0.51 -0.65 0.37 > <PUBCHEM_SHAPE_SELFOVERLAP> 1468.451 > <PUBCHEM_SHAPE_VOLUME> 389.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM028760: Icariside E5
