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Showing structure for CHEM020030: Meluadrine
3045414 -OEChem-10091914363D 34 34 0 1 0 0 0 0 0999 V2000 -1.1596 2.6053 0.7057 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4168 -1.2798 1.8858 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9282 -0.2594 -1.1228 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6663 -0.0409 0.5864 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6898 0.0134 -0.4626 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3359 -0.0501 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2608 -0.1026 1.0945 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0708 0.0102 0.2015 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5349 -1.2192 -1.3598 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5051 1.2924 -1.2878 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1312 -0.1124 0.5017 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8290 1.0672 0.2994 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6812 -1.3410 0.1702 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1107 1.0179 -0.2489 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9628 -1.3902 -0.3779 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6776 -0.2108 -0.5875 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7628 0.7612 1.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1382 0.8378 -0.6052 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1861 -0.9365 -0.6222 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3797 0.7308 1.7948 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2190 -0.8906 0.8088 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8707 0.0384 -0.5473 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2017 0.8796 0.8565 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6785 -1.1631 -2.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4560 -2.1423 -0.7731 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4169 -1.3296 -2.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4104 2.1784 -0.6488 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3805 1.4569 -1.9286 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6445 1.2581 -1.9639 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1423 -2.2740 0.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3305 -1.2876 2.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6761 1.9318 -0.4164 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3920 -2.3533 -0.6413 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1611 -1.1878 -1.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 7 1 0 0 0 0 2 31 1 0 0 0 0 3 16 1 0 0 0 0 3 34 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 17 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 11 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 13 30 1 0 0 0 0 14 16 2 0 0 0 0 14 32 1 0 0 0 0 15 16 1 0 0 0 0 15 33 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3045414 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 17 15 3 6 11 14 5 16 10 12 4 13 2 8 9 7 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.18 11 -0.14 12 0.18 13 -0.15 14 -0.15 15 -0.15 16 0.08 17 0.36 2 -0.68 3 -0.53 30 0.15 31 0.4 32 0.15 33 0.15 34 0.45 4 -0.9 5 0.27 6 0.27 7 0.42 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 2 acceptor 1 2 donor 1 3 donor 1 4 cation 1 4 donor 4 5 8 9 10 hydrophobe 6 11 12 13 14 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 1 > <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> 3 > <PUBCHEM_CONFORMER_ID> 002E782600000001 > <PUBCHEM_MMFF94_ENERGY> 36.0528 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.522 > <PUBCHEM_SHAPE_FINGERPRINT> 10465860 71 18342452677517599977 11543360 7 18342742961340190692 12119455 92 15140957357161548698 14252887 29 13830137200183399758 14911166 2 18411408536690235047 15295992 7 13984670290823339148 15775835 57 17240480312342603910 17134986 127 17402617342312578653 17959699 21 18040149626130105925 1813 80 14117529774097104168 18186145 218 17749114400163145300 187816 3 18335417980558432555 192875 21 18259987080789384684 19862831 5 18259703410524716182 200 152 18411135848720811276 20279233 1 17846781819230624958 20300324 65 18413390929810681704 20361792 2 14189569702686337778 20374829 77 17917422146990882111 20645464 45 12612754597104351833 20645476 183 17968087642957425867 20645477 70 17131558241494661750 20671657 53 17131837564286412536 20871999 31 18342450422907858517 22094290 60 18202565059926286561 22485316 2 16487255465071842206 228727 97 18334010571257248873 22926399 37 17821728342821571581 23402539 116 18341608192088764860 23402655 69 18187086152621315516 23557571 272 18131064914162955240 23559900 14 18340202003233526160 23598291 2 17973439906272941066 2748010 2 17904462345574213651 2838139 119 16443885195213746735 3082319 5 18341618092267813918 4028521 119 18186800266317637413 465052 167 12966841412250780085 474 4 17385444314994955450 5262128 65 18340507619968206700 58051976 378 18343585144529762670 9709674 26 18201167563657717286 9971528 1 17967813834987338500 > <PUBCHEM_SHAPE_MULTIPOLES> 314.42 9.1 1.77 1.26 4.54 0.92 0.15 -1.06 -3.63 -0.86 0.05 0.42 -0.2 -0.26 > <PUBCHEM_SHAPE_SELFOVERLAP> 631.573 > <PUBCHEM_SHAPE_VOLUME> 188 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM020030: Meluadrine
