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Showing structure for CHEM042918: captodiamine
10240 -OEChem-10201908113D 53 54 0 1 0 0 0 0 0999 V2000 -2.2326 0.4839 1.8181 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3867 2.3384 0.6293 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.3149 1.7303 -0.4924 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2025 -0.0165 0.3741 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1711 0.5615 0.4364 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2389 -1.5242 0.1105 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8308 0.4710 0.9823 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0186 1.7518 0.1787 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5610 1.5340 -0.4844 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0655 0.1300 1.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7396 1.6436 0.5538 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2244 -2.4200 1.1798 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2862 -2.0024 -1.1991 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8452 2.0751 -0.4257 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3498 0.6712 1.4748 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0663 0.3832 -1.2477 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0396 1.8924 -1.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9666 -0.3799 -0.2724 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2572 -3.7936 0.9393 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3191 -3.3759 -1.4395 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7343 3.0875 -0.8434 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2601 0.8891 -1.6886 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3047 -4.2716 -0.3703 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0330 -1.8587 -0.6228 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6932 0.4364 -0.4941 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9152 -0.4356 0.3776 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6047 0.4059 1.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9918 2.5904 0.8888 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2121 1.9338 -0.5411 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1230 1.8841 -1.2529 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7881 -0.6184 2.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1694 -2.0895 2.2124 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2963 -1.3161 -2.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0538 -0.0365 -1.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4391 0.2179 -2.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1238 2.8377 -1.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0333 0.3238 2.2456 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4454 2.3843 -1.7833 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0550 2.2965 -1.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5984 -0.2877 0.7545 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9791 0.0397 -0.2953 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2415 -4.4916 1.7713 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3553 -3.7481 -2.4592 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8399 3.7050 0.0557 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7174 3.0740 -1.3273 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0239 3.5777 -1.5191 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0396 -0.1546 -1.4454 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5133 1.2411 -2.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2348 0.8798 -2.1902 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3290 -5.3411 -0.5576 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4366 -2.0062 -1.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6815 -2.3867 0.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0395 -2.3165 -0.5795 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 7 1 0 0 0 0 2 11 1 0 0 0 0 2 17 1 0 0 0 0 3 8 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 25 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 12 2 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 14 1 0 0 0 0 9 30 1 0 0 0 0 10 15 2 0 0 0 0 10 31 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 19 1 0 0 0 0 12 32 1 0 0 0 0 13 20 2 0 0 0 0 13 33 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 24 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 23 2 0 0 0 0 19 42 1 0 0 0 0 20 23 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 10240 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 46 117 104 99 61 68 17 75 62 116 30 110 101 118 13 100 85 42 64 27 37 72 103 115 111 53 76 31 2 113 60 40 49 33 114 96 52 59 107 94 95 112 71 39 29 57 7 38 20 106 48 50 105 91 78 35 93 16 67 70 90 47 58 10 77 109 98 5 22 108 55 65 80 84 119 9 23 12 88 89 73 82 56 79 6 11 32 25 26 24 92 21 36 8 74 44 1 86 28 66 18 19 15 63 34 4 81 83 41 14 51 45 97 87 54 43 102 69 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 30 1 -0.46 10 -0.15 11 0.1 12 -0.15 13 -0.15 14 -0.15 15 -0.15 17 0.23 19 -0.15 2 -0.33 20 -0.15 21 0.27 22 0.27 23 -0.15 3 -0.81 30 0.15 31 0.15 32 0.15 33 0.15 36 0.15 37 0.15 4 0.52 42 0.15 43 0.15 5 -0.14 50 0.15 6 -0.14 7 0.23 8 0.27 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 10 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 24 hydrophobe 1 3 cation 4 2 16 17 18 hydrophobe 6 5 9 10 11 14 15 rings 6 6 12 13 19 20 23 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 0000280000000003 > <PUBCHEM_MMFF94_ENERGY> 58.0183 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.372 > <PUBCHEM_SHAPE_FINGERPRINT> 10254770 206 18121490260226053386 105312 117 18408605881229527733 107951 10 18260838119552687554 11405975 8 18129673022995200352 11991303 11 18334580178716336679 12555020 224 18273219681443082670 12643181 29 18412270524111295430 12788726 201 17976237343459692907 13135754 10 17387430135963710619 13583140 156 17130147735606550712 13944108 23 17686614646032014949 14117953 113 18196937674270877262 15131766 46 14780405607735381260 15163728 17 18334862663205410661 167882 2 18265332815918172371 17349148 13 13398641583934727976 19141452 34 18412270558043609792 19958102 18 18340759455248825447 21033648 29 18412256264129497769 21307412 95 18200329727597762350 21344244 246 18129943347915421079 22121540 332 16879896461760939822 23559900 14 17988367078696912464 249057 3 18409170979183269190 4015057 19 17131836516272603896 4058900 60 18263930930298209697 44062 13 18341343283518372038 463206 1 18410019810966845834 513202 73 18118417360826797651 532947 4 18198352744801959614 550186 7 16733813178368990453 559249 180 18411420622554457442 59755656 520 18130237025231102089 633830 44 17241331408027184480 70251023 43 17620472853852507483 7164475 11 17833552675318328677 > <PUBCHEM_SHAPE_MULTIPOLES> 496.63 12.79 4.61 1.59 7.86 5 -0.11 -8.98 5.31 -3.6 0.88 -0.68 0.12 1.12 > <PUBCHEM_SHAPE_SELFOVERLAP> 983.338 > <PUBCHEM_SHAPE_VOLUME> 298.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM042918: captodiamine
