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Showing structure for CHEM016423: Thiamphenicol
27200 -OEChem-10201906473D 36 36 0 1 0 0 0 0 0999 V2000 -5.9637 1.9100 0.1616 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.4145 -0.8522 -0.6741 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1701 0.2451 -0.4055 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9955 1.2945 1.6705 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5512 -2.7081 0.1934 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4337 1.5561 -0.9813 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9676 -0.2235 0.7198 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8432 0.5680 -1.6550 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9821 -0.1838 0.3619 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6030 -0.2786 -0.0778 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6599 0.0222 1.1070 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8026 0.0778 0.7278 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3709 -1.6451 -0.7335 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7037 -0.7457 1.3815 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2112 0.9509 -0.2664 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4812 0.1794 0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0528 -0.6946 1.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5604 1.0020 -0.6169 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9953 0.2379 -0.4797 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3389 -0.9639 -1.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3429 0.2518 0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4739 0.4896 -0.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8169 -0.7175 1.9021 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3580 -1.7152 -1.1426 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0757 -1.7990 -1.5582 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2082 -0.5102 1.2969 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3818 -1.4318 2.1595 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5118 1.6074 -0.7748 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7518 -1.3487 1.5445 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8707 1.6872 -1.4007 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9373 1.2681 1.9107 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -1.9452 -1.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6916 -0.6847 -2.5325 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3817 -0.9697 -2.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3878 -3.5373 -0.2876 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2918 -0.0714 1.2457 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 21 1 0 0 0 0 3 6 2 0 0 0 0 3 7 2 0 0 0 0 3 16 1 0 0 0 0 3 20 1 0 0 0 0 4 11 1 0 0 0 0 4 31 1 0 0 0 0 5 13 1 0 0 0 0 5 35 1 0 0 0 0 8 19 2 0 0 0 0 9 10 1 0 0 0 0 9 19 1 0 0 0 0 9 26 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 22 1 0 0 0 0 11 12 1 0 0 0 0 11 23 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 14 17 1 0 0 0 0 14 27 1 0 0 0 0 15 18 2 0 0 0 0 15 28 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 21 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 21 36 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 27200 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 40 39 29 28 33 35 41 2 8 21 12 38 30 6 37 20 19 42 23 25 14 3 7 16 5 10 9 22 4 34 31 18 32 17 27 11 26 15 36 24 13 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.29 10 0.3 11 0.42 12 -0.14 13 0.28 14 -0.15 15 -0.15 16 -0.01 17 -0.15 18 -0.15 19 0.57 2 -0.29 20 0.11 21 0.64 26 0.37 27 0.15 28 0.15 29 0.15 3 1.2 30 0.15 31 0.4 35 0.4 4 -0.68 5 -0.68 6 -0.65 7 -0.65 8 -0.57 9 -0.73 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 donor 6 12 14 15 16 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <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> 2 > <PUBCHEM_CONFORMER_ID> 00006A4000000001 > <PUBCHEM_MMFF94_ENERGY> 36.3002 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.697 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 16415207784388165014 106641 1 12391502063276758254 107951 10 18334582364480715494 11796584 16 17704071798409639814 12236239 1 18408603656067112161 12670543 26 17775005644092077317 12730499 353 16660366956789481560 12788726 201 17988082184129363609 13533116 47 17632581505306222030 13685833 64 15554448526603992991 14115302 16 18343020033801336602 14251752 14 17846500283944991637 15099037 51 18411982472521217943 15183329 4 18409451362415438436 17834072 8 18408890637666656526 18222031 100 13758361076974849624 187816 3 17989207049223108099 200 152 11887955453969081907 20281389 69 17022899051528401901 20374829 77 16200149889410258341 20621476 66 18411704245157468289 20645477 70 17822848676641001874 20681677 155 18410008866371726250 20871999 31 18339639065700886795 21150785 3 18340486758947669717 22079108 93 15357698608272246080 22224240 67 13551192191381278729 23198884 109 18409169913720377121 23402539 116 17988922262742566745 23402655 69 18186238441888097704 23536379 177 18411418401618385481 23559900 14 17917144013831076400 26918003 58 12391512005577077767 2838139 119 17603577521940874885 29717793 49 18272939293604937428 3004659 81 18202005387634545846 347723 3 18341895177687753953 3545911 37 17458063767938088921 3759504 43 18187648028759599019 465052 167 15195569009350639204 542803 24 18408040702156359513 59682541 35 14563110138772654537 59755656 215 17703792462246995063 59755656 520 18411415125239275783 > <PUBCHEM_SHAPE_MULTIPOLES> 405.43 15.45 1.62 1.35 4.68 0.41 -0.02 -2.32 -4.81 1.11 -0.09 -0.79 0.03 -0.43 > <PUBCHEM_SHAPE_SELFOVERLAP> 797.24 > <PUBCHEM_SHAPE_VOLUME> 244.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM016423: Thiamphenicol
