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Showing structure for CHEM044588: 2-chloroethyl trityl ether
222628 -OEChem-10101915523D 42 44 0 0 0 0 0 0 0999 V2000 -1.9065 -0.8609 -3.9479 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1779 -0.0409 -1.5781 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0639 -0.0331 -0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1789 -0.5342 0.5207 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2955 -0.9858 0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4598 1.4406 0.2209 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4003 -1.9063 0.6389 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7126 -1.2568 1.2925 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1046 1.9017 1.4488 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1197 0.3692 1.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8594 -1.4742 -1.1092 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1301 2.1500 -0.7246 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2663 0.7942 -1.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5624 -2.3751 1.2516 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8098 -2.1059 1.4366 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4573 3.2136 1.7652 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2819 -0.0996 1.6279 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9565 -2.3234 -0.9651 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4828 3.4619 -0.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5032 -1.4719 1.7461 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4317 -2.6393 0.3078 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1463 3.9937 0.8368 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5130 0.7829 -3.3833 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7080 -2.6424 0.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2369 -0.8474 2.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3072 1.3031 2.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0960 1.4400 0.8442 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5422 -1.2606 -2.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4313 1.7519 -1.6871 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1499 1.8406 -1.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2031 0.4258 -1.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7392 -3.4434 1.3362 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1799 -2.3517 2.4277 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2232 3.6183 2.7457 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0300 0.6021 1.9852 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4427 -2.7380 -1.8435 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0272 4.0668 -1.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4122 -1.8369 2.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2863 -3.3002 0.4199 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4288 5.0122 1.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3464 1.4382 -3.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6184 1.0999 -3.9272 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 10 1 0 0 0 0 5 8 2 0 0 0 0 5 11 1 0 0 0 0 6 9 2 0 0 0 0 6 12 1 0 0 0 0 7 14 1 0 0 0 0 7 24 1 0 0 0 0 8 15 1 0 0 0 0 8 25 1 0 0 0 0 9 16 1 0 0 0 0 9 26 1 0 0 0 0 10 17 2 0 0 0 0 10 27 1 0 0 0 0 11 18 2 0 0 0 0 11 28 1 0 0 0 0 12 19 2 0 0 0 0 12 29 1 0 0 0 0 13 23 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 20 2 0 0 0 0 14 32 1 0 0 0 0 15 21 2 0 0 0 0 15 33 1 0 0 0 0 16 22 2 0 0 0 0 16 34 1 0 0 0 0 17 20 1 0 0 0 0 17 35 1 0 0 0 0 18 21 1 0 0 0 0 18 36 1 0 0 0 0 19 22 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 222628 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 38 1 -0.29 10 -0.15 11 -0.15 12 -0.15 13 0.28 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.56 20 -0.15 21 -0.15 22 -0.15 23 0.29 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 0.71 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.14 40 0.15 5 -0.14 6 -0.14 7 -0.15 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 2 acceptor 6 4 7 10 14 17 20 rings 6 5 8 11 15 18 21 rings 6 6 9 12 16 19 22 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 000365A400000001 > <PUBCHEM_MMFF94_ENERGY> 107.4001 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 107951 10 16684314045217822478 11578080 2 17894349977397238245 12082328 90 17836673842183096470 12173636 292 17543076675932595738 12714826 92 17604435072143551875 12788726 201 17833545696070208960 13149001 5 17970880341982055311 133893 2 18125696106089635668 13681431 1 18412536626545199416 14178342 30 17395595225660794459 14863182 85 17180835345874326915 14955137 171 18128831909363241968 16945 1 18189918558571558355 17980427 23 17631742564901562961 17980427 26 17911810380939102589 20567600 347 17545336618519179539 20600515 1 17911831001309056785 20602899 9 16957304172021760406 20691752 17 17023467589445187715 20905425 154 17912964748237453249 21330990 113 17898866895982041356 21524375 3 17550968299854268865 22907989 373 17828208696915697822 23419403 2 18115008792816752701 25222932 49 17050223264969622799 266924 78 17983274196069787503 298252 57 16123630644611710897 35225 105 17406542611523284784 394222 165 17486241055565669433 497634 4 17755329802457923726 5845 1 10488597015225917028 5895379 119 16983824526228740689 68419 9 16843875593441448957 7364860 26 18124900063797476899 81228 2 17908146481977876480 9981440 41 17184977124556085681 9999458 23 17906476654586054889 > <PUBCHEM_SHAPE_MULTIPOLES> 469.33 4.43 4.3 3.04 1.09 3.39 3.84 -3.91 -1.47 -4.02 -1.51 2.94 -0.12 0.71 > <PUBCHEM_SHAPE_SELFOVERLAP> 1019.404 > <PUBCHEM_SHAPE_VOLUME> 256.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM044588: 2-chloroethyl trityl ether
