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Showing structure for CHEM044200: 1-[(2-benzylphenyl)methyl]-2-methylbenzene
15634633 -OEChem-10101915353D 41 43 0 0 0 0 0 0 0999 V2000 -0.3883 1.6025 -0.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0822 0.5363 -1.2144 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9823 1.7802 -0.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8240 0.8823 -1.3842 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8300 -0.4641 -0.3575 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1964 -0.6256 -0.5071 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1436 2.4403 0.3886 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3238 -0.3447 -0.6991 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6219 2.7696 0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1111 -1.2015 0.5681 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5163 3.4428 1.1283 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8665 3.6074 1.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8648 -1.5524 0.2928 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9762 0.1677 -1.5037 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8684 -0.2555 0.5819 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2471 -1.5814 -1.3397 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7794 -2.1285 1.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1563 -2.3039 1.2302 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3362 -1.4030 1.2225 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7148 -2.7289 -0.6992 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2595 -2.6395 0.5819 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4287 -0.0661 -1.8483 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7273 1.0504 -1.9344 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7111 1.4510 -1.7027 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3296 0.6692 -2.3379 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2227 2.3328 0.4594 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6963 2.9176 0.1663 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0435 -1.0779 0.6977 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1046 4.0965 1.7656 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3545 4.3897 1.6213 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9372 -1.7018 0.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6270 -0.0354 -2.5214 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0408 -0.0914 -1.4776 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9077 1.2394 -1.2906 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9689 0.6862 1.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8252 -1.6661 -2.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2279 -2.7125 2.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6767 -3.0254 1.8534 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7648 -1.3334 2.2181 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6548 -3.6919 -1.1977 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6245 -3.5328 1.0803 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 7 2 0 0 0 0 2 5 1 0 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 3 4 1 0 0 0 0 3 9 2 0 0 0 0 4 8 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 6 1 0 0 0 0 5 10 2 0 0 0 0 6 13 2 0 0 0 0 6 14 1 0 0 0 0 7 11 1 0 0 0 0 7 26 1 0 0 0 0 8 15 2 0 0 0 0 8 16 1 0 0 0 0 9 12 1 0 0 0 0 9 27 1 0 0 0 0 10 17 1 0 0 0 0 10 28 1 0 0 0 0 11 12 2 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 13 18 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 19 1 0 0 0 0 15 35 1 0 0 0 0 16 20 2 0 0 0 0 16 36 1 0 0 0 0 17 18 2 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 19 21 2 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 15634633 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 41 19 119 37 105 25 69 121 91 40 55 27 78 26 84 39 85 88 61 82 29 77 123 23 2 67 89 3 38 99 28 120 33 64 43 35 76 126 56 14 32 4 7 71 95 93 79 68 54 24 75 72 30 87 34 10 125 44 18 80 66 47 11 74 53 102 97 108 86 5 63 109 50 13 113 62 83 124 65 57 46 1 31 15 106 92 16 90 17 8 112 20 42 117 116 49 103 21 96 48 70 94 59 51 60 52 45 101 104 9 73 110 6 12 22 115 114 100 81 122 36 118 107 98 58 111 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 34 1 -0.14 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 0.29 20 -0.15 21 -0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.14 30 0.15 31 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.29 40 0.15 41 0.15 5 -0.14 6 -0.14 7 -0.15 8 -0.14 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 6 1 3 7 9 11 12 rings 6 5 6 10 13 17 18 rings 6 8 15 16 19 20 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <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> 00EE90C900000029 > <PUBCHEM_MMFF94_ENERGY> 66.645 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10064457 181 16827300623156723377 10366900 7 17902800991709606239 1100329 8 18194685856786660049 11370993 70 17261601089099194211 11578080 2 17241585283354043828 11582403 64 16099862471990117213 12156800 1 14799069589614723354 12363563 72 18341612577229496214 12506688 2 18335144236206466927 12553582 1 18340783562673313126 12788726 201 18196383528039997993 13140716 1 18268151946425086344 13533116 47 18194694881008853811 14251757 17 18041547088434335247 14866123 147 17257089264388535755 15635459 17 18190748715784324555 19049666 15 18263640839606527485 20600515 1 17970047986099967924 20832881 197 18337103467891872453 20905425 154 17899135198088235826 21421861 104 18338250343670389977 22182313 1 17679007447829337511 23184049 29 18338801096227536852 23419403 2 17902749134195691180 23526113 38 18264750160733671557 23557571 272 18268138761181735242 23558518 356 17981039709464639052 23559900 14 17970342826988686189 238 59 17836067245747670967 35225 105 17195491444792478930 495365 180 18054779848340108957 57527295 17 18341040922083903605 57527452 28 16662308625726139450 57527585 103 16809573854265180339 58807428 26 16972811615384904096 6438718 38 17771348573849588711 7364860 26 18195529422237444955 7399639 24 17616248526394898755 81228 2 18124035628667427500 > <PUBCHEM_SHAPE_MULTIPOLES> 432.17 6.19 4.36 1.46 2.36 2.9 0.09 -5.51 0.19 -1.53 -1.84 0.14 -0.15 0.7 > <PUBCHEM_SHAPE_SELFOVERLAP> 942.139 > <PUBCHEM_SHAPE_VOLUME> 222.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM044200: 1-[(2-benzylphenyl)methyl]-2-methylbenzene
