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Showing structure for CHEM008068: Chlozolinate
51574 -OEChem-10091909213D 32 33 0 1 0 0 0 0 0999 V2000 4.9569 -1.4467 -1.6828 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8524 3.1553 0.9118 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4408 -1.9065 0.6333 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5369 0.7976 -0.3083 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8997 1.5013 0.2871 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4904 -1.4258 -0.9335 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5949 -2.8618 0.4387 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3018 -0.5319 0.3275 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9776 -0.5918 0.7406 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7997 0.2917 0.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4910 -0.3649 2.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0805 -0.4864 -0.2651 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0849 -1.8446 0.4498 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6397 -0.0803 0.0949 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 1.1716 0.5615 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5439 -0.8883 -0.5996 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5997 1.0417 -1.2352 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8478 -0.4477 -0.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3531 1.6123 0.3353 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2524 0.8027 -0.3585 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9906 2.5024 -1.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8637 0.6552 2.2949 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3045 -1.0606 2.3892 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7007 -0.5401 2.8924 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3747 1.8057 1.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2433 -1.8515 -1.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2629 0.7977 -2.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4605 0.4149 -0.9770 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2694 1.1464 -0.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8026 2.7247 -1.8617 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3125 2.7659 -0.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1344 3.1423 -1.4016 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 3 9 1 0 0 0 0 3 13 1 0 0 0 0 4 12 1 0 0 0 0 4 17 1 0 0 0 0 5 10 2 0 0 0 0 6 12 2 0 0 0 0 7 13 2 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 19 1 0 0 0 0 15 25 1 0 0 0 0 16 18 2 0 0 0 0 16 26 1 0 0 0 0 17 21 1 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 18 20 1 0 0 0 0 19 20 2 0 0 0 0 20 29 1 0 0 0 0 21 30 1 0 0 0 0 21 31 1 0 0 0 0 21 32 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 51574 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 5 2 19 15 18 13 9 16 3 20 10 21 14 6 17 4 11 7 1 8 12 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 22 1 -0.18 10 0.57 12 0.66 13 0.78 14 0.12 15 -0.15 16 -0.15 17 0.28 18 0.18 19 0.18 2 -0.18 20 -0.15 25 0.15 26 0.15 29 0.15 3 -0.43 4 -0.43 5 -0.57 6 -0.57 7 -0.57 8 -0.24 9 0.4 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 5 acceptor 1 6 acceptor 1 7 acceptor 5 3 8 9 10 13 rings 6 14 15 16 18 19 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 0000C97600000005 > <PUBCHEM_MMFF94_ENERGY> 48.3705 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.373 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 18408599266800731813 10608611 8 18268997655893389808 12403259 415 18335990838748321521 12596602 18 13695881289608179765 12730499 353 18262239924501220659 13464514 151 18262515875854537427 13544592 145 18410578370761512036 14848178 96 18409724054253386289 15238133 3 16443337668214045684 15375358 24 18338229491962740264 16945 1 18340778052341393234 18186145 218 18341061782312830850 193927 3 12319161988991891717 19862831 5 18060415798730486907 200 152 17060340708061600478 20645477 56 18265058109477312152 20645477 70 18060427927950317718 21033648 144 18200881806651229852 21033648 29 18260831531151690712 22182313 1 18264497345714985482 22393880 68 18411412908450419695 23402539 116 18411410731186531748 23402655 69 18272652346323043852 23493267 7 17313112950887986667 23557571 272 18115592689288837616 23559900 14 18272653459310118274 25 1 18260823748955371111 2748010 2 18194698174615546034 2838139 119 18189878848027120317 3286 77 16271923796827049514 4028521 119 18411419526831147901 495365 180 17917421077739197808 56616090 163 18114187372216845591 633830 44 18411970365029568397 7471813 234 16773796970416163056 9709674 26 18271251637561114686 9981440 41 18188758548377395083 > <PUBCHEM_SHAPE_MULTIPOLES> 401.58 10.14 2.77 1.38 1.54 0.94 -0.1 4.51 5.03 -1.08 -0.18 0.6 -0.03 2.57 > <PUBCHEM_SHAPE_SELFOVERLAP> 841.672 > <PUBCHEM_SHAPE_VOLUME> 230.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM008068: Chlozolinate
