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Showing structure for CHEM043514: Bromomyristyl isoquinoline
53436147 -OEChem-10101915073D 59 60 0 0 0 0 0 0 0999 V2000 -13.0450 1.0730 -0.7277 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.0314 -0.6983 -2.0110 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7026 -0.5634 -0.1701 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5191 -1.0371 0.6784 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0221 -0.4951 0.6081 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2182 -1.1765 -0.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2199 -0.0970 -0.2585 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9847 -1.5783 0.7386 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5379 -0.0308 0.5206 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2658 -1.6281 -0.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7419 0.3452 -0.3461 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5022 -2.0549 0.7021 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0318 0.3654 0.4774 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8083 -2.1369 -0.0974 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2423 0.7087 -0.3921 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2514 -0.8196 -0.6824 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8344 0.1671 0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5237 0.6870 0.4238 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2176 1.3699 -0.5136 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0462 0.0013 1.4939 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9982 1.5154 -1.8883 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4107 0.4663 -2.5787 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8074 2.3857 0.2563 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6332 1.0207 2.2433 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0131 2.2102 1.6259 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4775 0.4258 -0.5872 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8261 -1.2450 -1.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3652 -0.3292 1.5022 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7626 -2.0049 1.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2211 -1.4732 1.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9160 0.2216 1.4317 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0032 -0.2206 -0.6135 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3616 -1.9181 -0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0241 0.8801 -0.7170 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3242 -0.8170 -1.0795 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7997 -2.5588 1.1929 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1109 -0.8595 1.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7220 -1.0053 0.9900 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4363 0.6979 1.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4373 -0.6373 -0.5357 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1264 -2.3246 -0.9344 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8394 -0.3759 -1.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5754 1.3302 -0.7983 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6116 -1.3751 1.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3094 -3.0471 1.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1832 -0.6157 0.9442 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9406 1.0988 1.2878 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6681 -2.8571 -0.9149 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6078 -2.5638 0.5197 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1015 1.6980 -0.8452 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3134 -0.0097 -1.2185 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5223 1.4481 1.2089 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7111 -0.2950 0.8668 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7840 -0.9109 2.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2766 2.4231 -2.4149 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2244 0.5412 -3.6451 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1120 3.3228 -0.2048 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7980 0.8858 3.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4710 3.0027 2.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 16 2 0 0 0 0 2 22 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 4 6 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 5 7 1 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 6 8 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 9 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 10 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 11 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 12 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 13 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 14 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 15 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 16 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 18 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 17 1 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 21 1 0 0 0 0 19 23 2 0 0 0 0 20 24 1 0 0 0 0 20 54 1 0 0 0 0 21 22 2 0 0 0 0 21 55 1 0 0 0 0 22 56 1 0 0 0 0 23 25 1 0 0 0 0 23 57 1 0 0 0 0 24 25 2 0 0 0 0 24 58 1 0 0 0 0 25 59 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 53436147 > <PUBCHEM_CONFORMER_RMSD> 1.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 21 17 97 5 15 106 65 28 46 24 85 48 73 14 26 10 95 62 70 74 88 75 40 98 78 99 13 39 80 100 58 22 12 81 29 6 83 76 20 72 37 94 66 51 77 9 107 41 18 4 2 91 79 33 64 54 108 3 47 101 92 30 96 50 52 27 87 68 103 104 7 11 31 23 19 56 34 69 55 105 82 90 67 93 36 32 53 86 60 45 63 42 49 8 44 84 16 61 38 59 89 57 25 102 35 43 71 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 -0.23 14 0.14 16 0.17 18 0.23 2 -0.62 20 -0.15 21 -0.15 22 0.16 23 -0.15 24 -0.15 25 -0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 14 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 hydrophobe 1 2 acceptor 6 17 19 20 23 24 25 rings 6 2 16 17 19 21 22 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 25 > <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> 032F5EF300000001 > <PUBCHEM_MMFF94_ENERGY> 34.1873 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.324 > <PUBCHEM_SHAPE_FINGERPRINT> 10168742 298 14764631932883748373 10666366 153 10303823064150206219 11135609 127 16128365022481763842 11211813 74 18272087206094589769 11638347 137 12396299253740598291 12089408 11 11674888793222091467 125118 31 18040436564183540293 13617811 41 15482672373193925114 14216079 64 9943808884918822891 14251757 52 18060419122787351690 14344974 52 18113057148274916011 14428016 248 17917997153851050385 14537116 161 16774078479525570648 15840311 113 18409732845971969622 1754908 1 15285368319099454937 1818759 1 11600002164144671477 20578428 11 10951755405829281794 20587220 46 11383843615336743340 20721686 146 18055914541032353232 20812841 46 15502376729348390749 21360442 33 17416698942707376822 21360442 67 16845293834429427063 21360443 126 16917345952695093807 21362035 250 16299216906341513234 21362267 2 18339628006967818737 21362267 313 14635143475014019247 21792934 111 17894909607393485242 22149856 69 18260550030210153406 23378982 100 13984930811255987383 34797466 226 17275389798340732678 437795 160 16805332124238170771 45270241 37 18270685264550940143 57676310 1 17177423080067922884 59520647 33 14418714600864416809 59520757 100 12325333439799744375 59521506 201 17272271725658601528 59682541 52 16200440169718765702 60111433 81 18122912190479570364 67123 10 18333733499703548243 960060 61 14261362371174742802 > <PUBCHEM_SHAPE_MULTIPOLES> 515.45 44.36 2.09 1.72 165.35 0.07 0.41 26.79 0.56 -5.06 -0.23 -5.29 0.69 1.21 > <PUBCHEM_SHAPE_SELFOVERLAP> 1015.121 > <PUBCHEM_SHAPE_VOLUME> 312.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM043514: Bromomyristyl isoquinoline
