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Showing structure for #
22298938 -OEChem-03252318393D 78 81 0 1 0 0 0 0 0999 V2000 -7.0073 0.4056 -0.8977 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8298 -2.2435 -1.6634 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9589 -2.8721 0.2143 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5731 1.0669 0.2841 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8927 -0.3128 0.1306 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8351 0.9332 0.1597 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0395 0.6646 0.0029 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4328 -0.5188 0.0873 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6025 -0.2647 0.3293 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2961 0.8478 -0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9414 1.9858 -0.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7831 -1.2212 0.9829 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2048 -0.6680 0.7688 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5841 2.0900 -0.5696 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9950 -0.6397 0.0687 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7501 -1.4273 1.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2481 -1.5226 0.8545 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5122 1.7716 -0.9550 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1053 1.6908 0.3593 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4192 1.6912 1.6955 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5853 0.3197 -0.9974 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0362 1.7387 -0.8989 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0442 1.6408 1.5197 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6810 -0.4874 1.4364 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4725 0.9933 0.5374 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3293 -2.0388 -0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1553 2.7856 -0.7118 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0279 0.2887 -0.7084 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3872 -0.3111 -0.4785 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7406 -1.6104 -0.4891 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8137 -2.7664 -0.7358 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1715 -2.0094 -0.2402 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0220 -0.6642 -0.9074 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1273 0.4193 -1.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0942 -0.8979 -0.8912 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3528 2.9972 -0.7302 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1431 1.6014 -1.7718 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7133 -2.2689 0.6714 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5134 -1.1740 2.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8055 -1.3904 0.2097 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6515 -0.5447 1.7605 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7825 2.9257 0.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0097 2.3665 -1.5405 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9166 -1.0580 2.1387 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1668 -2.4408 1.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0750 -2.3197 0.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7629 -1.8382 1.7849 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1971 2.8210 -0.8953 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1923 1.4049 -1.9399 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8972 2.1699 1.3215 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9804 1.1441 2.4597 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7751 2.7276 1.7052 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3784 1.7162 2.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3714 -0.0322 -2.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4072 2.2300 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4372 2.3400 -1.7255 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0930 1.7917 1.7684 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5815 1.0969 2.3496 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5955 2.6418 1.5157 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2214 -1.1212 2.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7387 -0.7772 1.3929 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6705 0.5408 1.7979 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4748 0.3065 1.3901 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1943 1.7718 0.8268 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0841 3.3615 -0.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3437 3.5039 -0.5835 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1071 2.3814 -1.7279 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3208 0.9842 -1.6136 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3260 -0.4528 -1.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1396 1.0224 -1.5164 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0334 -3.1434 -1.9964 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1665 0.4259 -0.2857 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1275 -3.3148 -1.6302 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8385 -3.4549 0.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7728 -2.4729 -0.8804 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2367 -2.6558 0.6413 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5677 -2.5557 -1.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8228 -1.1463 -0.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 68 1 0 0 0 0 2 26 1 0 0 0 0 2 71 1 0 0 0 0 3 26 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 4 20 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 5 33 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 18 1 0 0 0 0 6 23 1 0 0 0 0 7 13 1 0 0 0 0 7 19 1 0 0 0 0 7 34 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 35 1 0 0 0 0 9 10 2 0 0 0 0 9 17 1 0 0 0 0 10 14 1 0 0 0 0 11 14 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 21 1 0 0 0 0 15 24 1 0 0 0 0 15 26 1 0 0 0 0 16 17 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 22 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 25 1 0 0 0 0 19 27 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 22 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 28 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 28 29 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 29 30 2 0 0 0 0 29 72 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 31 73 1 0 0 0 0 31 74 1 0 0 0 0 31 75 1 0 0 0 0 32 76 1 0 0 0 0 32 77 1 0 0 0 0 32 78 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 22298938 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 7 8 5 6 1 4 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.68 10 -0.28 14 0.14 15 0.06 17 0.14 2 -0.65 21 0.28 26 0.66 28 0.14 29 -0.29 3 -0.57 30 -0.28 31 0.14 32 0.14 5 0.14 6 0.14 68 0.4 71 0.5 72 0.15 9 -0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 27 hydrophobe 1 3 acceptor 3 2 3 26 anion 3 30 31 32 hydrophobe 4 19 25 28 29 hydrophobe 5 4 5 7 12 13 rings 6 4 5 9 10 11 14 rings 6 6 8 15 18 21 22 rings 6 6 8 9 10 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 32 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 8 > <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> 0154413A00000002 > <PUBCHEM_MMFF94_ENERGY> 105.6131 > <PUBCHEM_FEATURE_SELFOVERLAP> 61.052 > <PUBCHEM_SHAPE_FINGERPRINT> 11135926 11 18410291372504682135 11315181 36 18343304777143112825 11578080 2 16589693557570048911 12011746 2 18334572455863744505 12166972 35 18261677068526149988 12236239 1 18342741865923446841 12645989 146 18410858797824289758 12741549 16 15195564603094048067 13782708 43 18272370897326945002 14251764 18 11599998856502862792 14931854 50 18040704896961491879 15021287 119 15052011290496487945 15064981 113 17844228650368194101 15064986 266 18260547810887726871 15131766 46 16054317385122654600 15183329 4 18041000614508432426 15352257 5 18412547592129891310 15510800 12 17845666859175419278 17349148 13 18187920742319075593 18603816 31 16988550334510805359 18681886 176 18335133258592234200 19841028 212 18192429672719129770 20105231 36 18113908169679034627 2026 5 18273216365940373366 21033650 10 17023465227034151461 21130935 74 18201158857716667346 21267235 1 18260835911812195248 21682296 61 18341339911984686898 23522609 53 18055105226135851704 23559900 14 18340479084268932017 23569943 247 18339362959739752146 23576562 1 16733838634244449751 3004659 81 18113897165661500872 335352 9 18333170557875675724 3383291 50 18202282494498095662 4169191 19 9007055760364180810 44802255 64 14345789466181837491 504579 68 18187637007809811447 5080951 261 14117217456886927237 58083652 198 16558457652360012176 59755656 215 18114180805380759050 7226269 152 7925645401090198903 > <PUBCHEM_SHAPE_MULTIPOLES> 640.94 21.35 2.87 1.25 27.7 0.47 -0.18 13.09 5.87 0.81 0.47 -0.98 -0.09 0.75 > <PUBCHEM_SHAPE_SELFOVERLAP> 1344.927 > <PUBCHEM_SHAPE_VOLUME> 359.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for #<Compound:0xa98de178>
