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Showing structure for CHEM027129: Niazirin
14865499 -OEChem-10221923383D 37 38 0 1 0 0 0 0 0999 V2000 -1.7585 1.0571 -0.7754 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4916 -0.5640 0.3961 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7079 -1.4401 0.7367 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6654 1.0449 -0.4696 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2882 -2.5538 -0.3160 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4062 0.7457 1.2957 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4797 -0.7184 0.6946 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7563 0.7859 0.6029 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6558 -1.1904 -0.5032 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4493 1.5589 0.3791 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4036 -0.3248 -0.6749 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6858 3.0482 0.1543 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8399 -0.4344 0.1084 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6902 -1.5233 0.2725 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3326 0.7847 -0.3463 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5474 -0.1722 -0.4771 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0475 -1.3918 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6901 0.9160 -0.6398 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9983 -0.0317 -0.7909 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7900 0.4035 0.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9427 -0.9482 1.6232 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2493 1.1326 1.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2687 -1.1361 -1.4115 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7985 1.4457 1.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9287 -0.6155 -1.6218 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7281 3.5691 0.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2431 3.2312 -0.7707 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2304 3.4949 0.9914 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2106 -1.1161 1.5035 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4642 0.5144 -0.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1078 -3.0616 -0.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3047 -2.4750 0.6273 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6885 1.6501 -0.4629 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7047 -2.2472 0.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0679 1.8733 -0.9896 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1337 0.6817 -1.6136 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3917 -0.9846 -1.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 11 1 0 0 0 0 2 13 1 0 0 0 0 3 7 1 0 0 0 0 3 29 1 0 0 0 0 4 8 1 0 0 0 0 4 30 1 0 0 0 0 5 9 1 0 0 0 0 5 31 1 0 0 0 0 6 20 3 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 21 1 0 0 0 0 8 10 1 0 0 0 0 8 22 1 0 0 0 0 9 11 1 0 0 0 0 9 23 1 0 0 0 0 10 12 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 14 32 1 0 0 0 0 15 18 2 0 0 0 0 15 33 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 14865499 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 4 1220 709 421 999 1110 445 1041 1198 163 91 767 1003 583 692 144 16 1194 316 956 1028 845 333 1117 1158 398 1 1033 181 788 143 1153 394 632 1114 286 846 736 35 1166 790 775 376 246 118 1060 1193 1081 850 808 479 574 227 986 134 573 94 564 1121 69 498 122 324 795 433 534 836 1000 150 263 1160 307 1025 328 1238 43 81 830 234 1043 343 1146 906 919 245 852 55 1248 314 1042 1066 365 277 1027 168 626 670 320 463 938 83 822 640 159 1090 184 529 248 929 997 110 672 1122 147 702 1209 208 18 185 524 24 325 322 910 612 169 450 922 101 516 920 1177 10 2 933 19 741 1242 1051 1006 190 431 458 604 474 201 876 31 751 426 304 74 1015 1064 59 752 896 509 718 809 6 17 192 965 649 67 135 684 76 96 336 353 160 396 823 66 319 3 786 532 149 13 114 448 48 427 911 739 276 562 694 40 585 851 33 902 180 100 79 29 882 400 548 303 15 8 219 356 931 75 602 434 251 139 186 352 5 36 136 30 528 495 80 26 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 26 1 -0.56 10 0.28 11 0.56 13 0.08 14 -0.15 15 -0.15 16 -0.14 17 -0.15 18 -0.15 19 0.34 2 -0.36 20 0.36 29 0.4 3 -0.68 30 0.4 31 0.4 32 0.15 33 0.15 34 0.15 35 0.15 4 -0.68 5 -0.68 6 -0.56 7 0.28 8 0.28 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 6 1 7 8 9 10 11 rings 6 13 14 15 16 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 5 > <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> 00E2D45B00000004 > <PUBCHEM_MMFF94_ENERGY> 58.8525 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.882 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18409727396296618520 10616163 171 18411425028774594127 11595378 159 17968926514478994320 12107183 9 17614278866834692002 12173636 292 18339923706268448397 12236239 1 17894348887055422840 12390115 104 18057340400262437481 12507557 5 18260829306142295164 12596602 18 17676483986733102448 12916748 109 18411707590746606974 13140716 1 18046911764448617386 13403585 85 18342734144083971280 13675066 3 18202286901080878078 15196674 1 18336268946602690310 17349148 13 17385725807562939884 17844677 252 18343029874225682216 1813 80 16950570952445553310 18522853 276 18409168805249582164 200 152 18335419084502294639 20510252 161 18271814471539596881 20645477 56 17988922279948465436 20645477 70 16271373998390510830 21033648 29 17489293171274996344 21267235 1 18335997440118570575 23402539 116 17531242872542236668 23557571 272 18271541831331765308 23559900 14 18412536639625754385 26918003 58 17749392602427757899 2916195 48 18201712990539975936 300161 21 18412820274807140246 34797466 226 17346604105889331228 3545911 37 18410014312289796804 4214541 1 18410296882620382924 441001 317 18272087180293130832 5104073 3 18337393717049081970 58051976 378 18412827979910053646 77779 3 18337115570529593718 > <PUBCHEM_SHAPE_MULTIPOLES> 377.26 12.03 2.16 0.9 12.24 0.49 0.06 1.95 2.39 -2.55 0.07 0.37 0.06 0.29 > <PUBCHEM_SHAPE_SELFOVERLAP> 788.093 > <PUBCHEM_SHAPE_VOLUME> 209.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM027129: Niazirin
