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Showing structure for CHEM045880: Demexiptiline
28876 -OEChem-10201908103D 39 41 0 0 0 0 0 0 0999 V2000 -1.8167 0.6271 0.0500 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6010 1.3194 0.0371 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2888 1.7851 0.4068 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7534 0.9280 -0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0727 -0.9856 -0.2904 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3541 0.4555 -0.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7616 0.3636 0.6379 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7043 -1.9736 0.4767 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5341 -0.6917 1.6317 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6491 -1.6947 1.5636 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0380 1.9938 -1.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8689 -1.3357 -1.2705 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0582 0.8981 0.5449 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3553 -3.3162 0.2502 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3331 2.4992 -1.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1892 -2.6735 -1.4894 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3434 1.9513 -0.3267 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5781 -3.6640 -0.7284 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8576 1.5791 0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1903 0.8476 0.2268 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5666 1.0872 0.4657 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1853 -0.6585 2.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6402 -2.4101 2.3843 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2606 2.4334 -1.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3250 -0.5920 -1.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8664 0.4990 1.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8109 -4.1127 0.8360 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5524 3.3206 -1.7854 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9071 -2.9426 -2.2584 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3533 2.3464 -0.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8273 -4.7081 -0.8934 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7091 2.1234 1.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8246 2.2949 -0.6208 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3051 0.2843 -0.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1764 0.1077 1.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3017 2.4513 -0.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5994 0.3909 1.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7674 0.5385 -0.4602 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3722 1.8142 0.6078 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 19 1 0 0 0 0 2 6 2 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 3 36 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 11 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 12 2 0 0 0 0 7 9 1 0 0 0 0 7 13 2 0 0 0 0 8 10 1 0 0 0 0 8 14 2 0 0 0 0 9 10 2 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 15 1 0 0 0 0 11 24 1 0 0 0 0 12 16 1 0 0 0 0 12 25 1 0 0 0 0 13 17 1 0 0 0 0 13 26 1 0 0 0 0 14 18 1 0 0 0 0 14 27 1 0 0 0 0 15 17 2 0 0 0 0 15 28 1 0 0 0 0 16 18 2 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 19 20 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 28876 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 7 17 14 13 15 28 12 22 21 24 27 16 5 6 11 19 2 26 10 8 9 4 23 25 20 3 18 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 32 1 -0.22 10 -0.18 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.28 2 -0.51 20 0.27 21 0.27 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.9 30 0.15 31 0.15 36 0.36 4 0.09 5 0.09 6 0.28 7 0.03 8 0.03 9 -0.18 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 2 acceptor 1 3 cation 1 3 donor 6 4 7 11 13 15 17 rings 6 5 8 12 14 16 18 rings 7 4 5 6 7 8 9 10 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> 000070CC00000001 > <PUBCHEM_MMFF94_ENERGY> 74.2119 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.462 > <PUBCHEM_SHAPE_FINGERPRINT> 10090160 65 18409443662087936461 104564 63 18122623026819464798 1100329 8 18267862963904298784 12788726 201 17980196710173694071 13583140 156 17169528732834801983 13836976 161 18409168783679884589 14790565 3 18339643446883871053 14955137 171 18264486183638666058 15906896 17 18193564595133052658 16752209 62 18127962212392242623 20157964 124 18263922151796727501 20645477 70 18262520274096487321 20739085 24 18121214281930547378 21197605 99 18189346809137983763 21524375 3 18408891749615176284 22620623 9 17629770225429293358 23419403 2 17399579606649377714 23558518 356 17758679240760730852 23559900 14 17907298754761329381 25147074 1 18115575102194319752 2748010 2 16755184184178294938 3060560 45 18337398128012000036 427121 178 17703213036530228267 4340502 62 17676212377158834793 57527585 21 16908033299519296596 59755656 520 18411699919618889076 81228 2 17760358194820828176 8272917 22 18261958436202037593 9999458 23 18335426707900635118 > <PUBCHEM_SHAPE_MULTIPOLES> 416.34 8.82 3.86 1.27 14.1 3.36 0.02 -10.19 1.85 0.26 -1 -0.58 0.51 -1.99 > <PUBCHEM_SHAPE_SELFOVERLAP> 900.189 > <PUBCHEM_SHAPE_VOLUME> 227 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM045880: Demexiptiline
