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Showing structure for CHEM015367: 2,6-Di-tert-butyl-4-(dimethylamino)methylphenol
66609 -OEChem-10091913123D 48 48 0 0 0 0 0 0 0999 V2000 -2.5452 -0.8631 0.2480 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6716 0.5991 0.0896 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2507 1.9580 0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4005 -2.7113 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0694 0.9845 -0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2137 -1.2333 -0.1196 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2969 -0.3649 0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2561 0.6539 -0.4602 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1730 1.5221 -0.3246 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0629 -0.7238 -0.3577 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3693 1.7453 -0.9893 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8921 1.7906 1.4503 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7498 3.4100 -0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8803 -3.4025 0.5464 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7067 -3.3422 -1.4065 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5671 -3.1731 0.9199 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6212 1.1986 -0.7133 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4146 0.7998 1.5192 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9817 1.1521 -0.2675 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3928 2.5765 -0.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9196 -1.3705 -0.5097 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1363 2.5250 -0.9107 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8849 0.7871 -0.8819 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 1.7824 -2.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1356 1.8537 2.2419 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6220 2.5881 1.6365 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4303 0.8483 1.5818 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0281 3.6961 0.6731 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3355 3.6112 -1.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5892 4.1089 0.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6981 -4.4646 0.7520 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7145 -3.3867 -0.1631 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2070 -2.9410 1.4858 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1062 -3.1420 -2.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8269 -4.4290 -1.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6245 -2.9279 -1.8390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4527 -4.2324 1.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5745 -2.6155 1.8636 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5540 -3.1220 0.4509 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6230 2.2889 -0.5746 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8334 1.0298 -1.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8072 -1.3360 -0.5617 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5078 0.2883 1.8566 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3312 1.8620 1.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2312 0.3724 2.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7760 0.6575 0.3026 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1987 0.9727 -1.3265 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0414 2.2304 -0.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 42 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 6 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 10 2 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 8 17 1 0 0 0 0 9 20 1 0 0 0 0 10 21 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 12 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 66609 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 5 6 4 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.53 10 -0.15 17 0.41 18 0.27 19 0.27 2 -0.81 20 0.15 21 0.15 3 0.14 4 0.14 42 0.45 5 -0.14 6 -0.14 7 0.08 8 -0.14 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 donor 1 2 cation 4 3 11 12 13 hydrophobe 4 4 14 15 16 hydrophobe 6 5 6 7 8 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <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> 2 > <PUBCHEM_CONFORMER_ID> 0001043100000001 > <PUBCHEM_MMFF94_ENERGY> 88.6213 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.371 > <PUBCHEM_SHAPE_FINGERPRINT> 10319926 262 18197760276788559768 10411042 1 17761496193956946918 10967382 1 18192997006477431461 1100329 8 18050012391765911099 11357001 24 18264490774615638466 121448 382 18200009820641646493 12173636 292 18410287000143845284 12500047 106 18413102875513753168 12553582 1 17617665792372181774 12788726 201 18192141827324048586 13140716 1 17907024224129551635 13380535 76 18336543815930158341 13583140 156 16805323305410067788 136203 1 18266459995571963632 13681431 1 17332807145566859878 14022347 108 17615158862663461142 14022349 108 18048034078120883138 14081887 123 17908686669074335496 14181834 199 17830735357287068215 15042514 8 18264497349946921922 15309172 13 18336834104085172056 16752209 62 18264759020955829878 16945 1 18338525264521238167 19591789 44 18265621978870486046 204376 136 18409733923935037348 20510252 161 18341897436803855784 20600515 1 17695934475776032627 21041028 32 17759817222204524099 21524375 3 18271240521753002156 21650355 55 18049994795131600320 21731228 192 18339085895303232472 22112679 90 17762917845026292870 2255824 54 17836362653408177647 23184049 29 18050002500319182108 2334 1 18410860936280127087 23402539 116 18199464536083788663 23419403 2 16910650974653224903 23557571 272 18054801843158224140 23598288 3 17897180210537056164 23598294 1 18263369259986404272 23728640 28 18337104661565999650 257057 1 17548129386622201878 2748010 2 18265913392211453351 305870 269 18265895744201565196 3071541 12 17762621685472163676 3071541 236 18336818779599226632 3091708 16 9125412676175953138 350125 39 18266469706450997171 352729 6 18409173241766234741 43471831 8 18336264539797264195 458136 41 18125173640334747608 532947 4 17981889645001660814 5706482 22 18411131433272904393 58807428 26 18337674109641110776 5939293 188 17257651119182584607 6992083 37 17967814985353265604 7364860 26 17836925598924141780 81228 2 18124883605424633010 84936 182 17911791375819828088 90316 7 18122347045042330162 9709674 26 18271533082657430726 9981440 41 18264480698448724465 > <PUBCHEM_SHAPE_MULTIPOLES> 380.16 5.78 4.5 1.13 6.08 3.91 -0.18 -5.49 -0.55 -2.13 0.05 -0.1 0.12 -0.03 > <PUBCHEM_SHAPE_SELFOVERLAP> 777.78 > <PUBCHEM_SHAPE_VOLUME> 225.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM015367: 2,6-Di-tert-butyl-4-(dimethylamino)methylphenol
