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Showing structure for CHEM060104: 2-{2-Oxo-2-[4-(1H-pyrrol-1-yl)piperidino]ethoxy}acetic acid
2809704 -OEChem-09192602553D 37 38 0 0 0 0 0 0 0999 V2000 -1.8468 1.6552 0.9698 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5529 0.0348 0.0468 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7307 -1.5982 -0.2742 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0179 -0.0204 1.2057 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1043 1.0476 -0.4413 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9426 -0.2388 -0.0258 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7261 0.4514 -0.4697 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6933 -0.5117 -1.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0914 1.3017 0.6459 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4452 0.2432 -1.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8339 2.0082 0.1431 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4089 0.9672 0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0293 -0.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9944 -1.1885 0.9584 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3175 -0.0345 -0.6227 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0652 -0.8610 0.1369 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3050 -1.5943 1.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5085 -0.8746 -0.4959 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8058 -0.7581 0.2552 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0517 1.1378 -1.2644 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1334 -1.0472 -1.9335 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4014 -1.2704 -0.3463 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8262 0.6647 1.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8109 2.0428 1.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2840 -0.4664 -1.9345 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6946 0.9346 -2.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0875 2.7359 -0.6369 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3671 2.5596 0.9654 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3726 0.6868 -1.3253 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1068 -1.5016 1.4914 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4437 0.2325 -1.6769 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8947 -1.0388 -0.5171 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1300 -0.9307 -0.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6718 -2.3372 1.7754 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1358 -1.8993 -0.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6884 -0.6277 -1.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5888 -1.5420 0.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 15 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 3 37 1 0 0 0 0 4 19 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 20 1 0 0 0 0 8 10 1 0 0 0 0 8 21 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 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 13 29 1 0 0 0 0 14 17 2 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 17 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 19 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 2809704 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 61 85 54 24 53 76 12 38 51 11 29 84 55 46 3 86 22 27 48 2 32 7 8 78 6 59 37 66 63 28 18 50 70 5 71 36 40 44 47 67 17 19 56 10 26 80 9 20 88 77 62 75 58 68 43 15 14 41 49 79 73 33 25 60 4 82 69 13 81 34 83 45 21 65 52 42 23 16 30 87 72 35 74 39 57 89 64 31 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 22 1 -0.57 10 0.3 11 0.3 12 0.57 13 -0.3 14 -0.3 15 0.34 16 -0.15 17 -0.15 18 0.34 19 0.66 2 -0.56 29 0.15 3 -0.65 30 0.15 33 0.15 34 0.15 37 0.5 4 -0.57 5 -0.66 6 0.05 7 0.26 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 cation 3 3 4 19 anion 5 6 13 14 16 17 rings 6 5 7 8 9 10 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <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> 002ADF6800000001 > <PUBCHEM_MMFF94_ENERGY> 23.8274 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.676 > <PUBCHEM_SHAPE_FINGERPRINT> 100836 57 10015863193201098758 10354089 29 14117799120159854378 106641 1 17988917903867375530 10753850 27 17968089815645940266 11796584 16 18040994016705643915 12596602 18 17846498123534212082 12616971 3 17561077051252641301 12633257 1 17988925604063417511 12670543 26 13262673716758872080 12714333 28 7997970171762790622 13533116 47 18334296500257697240 13668630 136 16732987544253048219 13685833 64 18040436598601235827 13862211 1 18411135848884646903 13955234 65 18192713564633403672 14178342 30 17773327741840051160 14251751 18 17531258304571273811 14251752 14 17822004264674684973 14251764 18 18130786801749718860 14528608 73 11169912801407609523 14863182 85 18131362886251559742 14911166 2 13406796627069998812 15048467 5 9511461125815254250 15183329 4 15213292011376938239 15348495 7 16128083555093173715 15475509 35 18335405851982616386 17134984 74 16660362597392817482 17492 89 18047465630979094634 17834072 8 13407079197374061654 18335252 114 9871473093032978634 19784866 240 17967819336059748813 200 152 17749105552836600676 20028762 73 18060133284203789431 20281389 69 11384116327825664626 20526848 3 10519983789858383394 20567600 247 17676204702052562755 21150785 3 16008755718820694614 21267235 1 18343024372451619654 21637258 2 17894622643706844898 22079108 93 14836399241980006574 22224240 67 15770053939237870015 22956985 138 17912093750635351302 23402539 116 18272646836101490797 23402655 69 11819268971340856197 23522609 53 18193588677210509941 23559900 14 17677336150598130837 26918003 58 18201721769289370957 270888 7 10447632622348153002 2767999 5 9583518707052806323 2838139 119 10735877248884815891 28498 318 18187078443745869295 293599 30 9151172056124406493 29717793 49 16660645150205631439 3009799 131 14418137331331072102 33382 64 17895191074070392402 351380 3 18409444791105283075 46194498 28 16081090402600085950 465052 167 18412827993047994142 5104073 3 17845377824797551083 59682541 35 17703784860287133026 59682541 52 16225766324173069414 76465 3 18333727992495100224 8863177 126 18117003384699485179 > <PUBCHEM_SHAPE_MULTIPOLES> 357.57 15.86 1.62 1.11 13.81 0.25 0.07 -10.39 -2.94 -0.2 -0.38 -0.14 -0.02 -0.87 > <PUBCHEM_SHAPE_SELFOVERLAP> 734.665 > <PUBCHEM_SHAPE_VOLUME> 204 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM060104: 2-{2-Oxo-2-[4-(1H-pyrrol-1-yl)piperidino]ethoxy}acetic acid
