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Showing structure for CHEM043878: Nortilidine
162321 -OEChem-10101915203D 40 41 0 1 0 0 0 0 0999 V2000 0.6496 2.0837 -0.0438 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9313 1.5666 -1.6415 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4912 -2.2845 -0.0615 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4486 0.0031 0.1562 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5419 -0.8918 -0.5332 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9453 0.4119 1.5712 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3044 1.1281 1.5528 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9290 -0.6859 0.1421 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9448 -0.3634 -0.3446 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2949 1.2964 -0.6323 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2791 0.5486 0.5773 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5083 -1.0438 -1.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5830 -0.9443 1.3422 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4125 -3.1080 -0.8215 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7559 -1.6676 -1.0836 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8307 -1.5681 1.3291 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4170 -1.9296 0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9263 3.3639 -0.6747 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9941 4.0848 0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3420 -0.8973 -1.6142 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2310 1.0651 2.0894 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0533 -0.4838 2.1986 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1619 2.1882 1.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7364 1.0921 2.5596 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7204 -0.7079 -1.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3050 0.9025 0.6236 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7042 -2.3370 0.9335 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0126 -0.8462 -2.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1721 -0.6873 2.3115 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4610 -2.9319 -0.5622 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2105 -4.1595 -0.5899 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2775 -2.9952 -1.9027 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2130 -1.9484 -2.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3460 -1.7730 2.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3885 -2.4151 0.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2717 3.1857 -1.6986 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0044 3.9548 -0.6935 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2278 5.0545 -0.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6650 4.2410 1.1526 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9093 3.4855 0.1659 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 18 1 0 0 0 0 2 10 2 0 0 0 0 3 5 1 0 0 0 0 3 14 1 0 0 0 0 3 27 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 9 1 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 11 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 11 2 0 0 0 0 9 25 1 0 0 0 0 11 26 1 0 0 0 0 12 15 1 0 0 0 0 12 28 1 0 0 0 0 13 16 2 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 17 2 0 0 0 0 15 33 1 0 0 0 0 16 17 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 162321 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 12 5 8 7 4 3 6 11 2 10 9 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 25 1 -0.43 10 0.66 11 -0.29 12 -0.15 13 -0.15 14 0.27 15 -0.15 16 -0.15 17 -0.15 18 0.28 2 -0.57 25 0.15 26 0.15 27 0.36 28 0.15 29 0.15 3 -0.9 33 0.15 34 0.15 35 0.15 4 0.2 5 0.41 7 0.14 8 -0.14 9 -0.29 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 2 acceptor 1 3 cation 1 3 donor 6 4 5 6 7 9 11 rings 6 8 12 13 15 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <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> 00027A1100000001 > <PUBCHEM_MMFF94_ENERGY> 47.78 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.371 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 16472089618202400648 10756046 5 18268434710081838263 11578080 2 17459726238103947028 12423570 1 13266395649713353825 12592029 89 17539112266019458976 13083527 12 17830702668233202666 13172582 1 18338242548594670291 133893 2 17969779876845444892 13764800 53 17542511535303318744 14181834 199 18336542828145715741 14943834 7 18198072558620860129 14955137 171 17835564511256611121 15309172 13 18052263894836560291 1601671 61 18048322141888921737 16945 1 18413670218865095527 19868273 325 18263927626988076916 200 152 16878800287486646170 20510252 161 17978509737445740208 20600515 1 18200596895521041842 20723712 36 17838371530119885177 21330990 113 17693108361594182057 21421861 104 18122352543017622835 21452121 199 18054772143053235579 21524375 3 17616811475821234572 22112679 90 18337685139038304086 22344851 341 17978238475542543759 23402539 116 18126833911466760830 23419403 2 17264064892803983475 23557571 272 18268429032530815350 23559900 14 18060137664921970823 2748010 2 18192414295411584468 43471831 8 17833549372467255556 465052 167 18043840665854332515 589210 1 18196945572045158403 6442390 28 16829821214835445280 6992083 37 18269567060892532659 7364860 26 18268715089472726845 81228 2 18270388413137485683 90316 7 18193266399943312242 > <PUBCHEM_SHAPE_MULTIPOLES> 374.29 4.7 4.02 1.43 0.53 3.93 0.27 -2.68 0.61 1.51 -1.06 0.02 -0.02 -0.74 > <PUBCHEM_SHAPE_SELFOVERLAP> 781.479 > <PUBCHEM_SHAPE_VOLUME> 209.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM043878: Nortilidine
