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Showing structure for CHEM060339: Methyl 4-(1H-1,2,3-benzotriazol-1-ylmethyl)benzoate
2823339 -OEChem-09192607203D 33 35 0 0 0 0 0 0 0999 V2000 -4.3310 1.5911 0.4289 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2398 -0.5122 0.5276 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9434 -1.1139 -0.3197 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2539 -1.9225 0.7070 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1876 -1.3122 1.4288 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9495 -1.5157 -1.2839 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6674 0.0429 -0.2913 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4208 -1.0589 -0.8658 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4591 -0.1060 0.8391 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2074 -1.8874 -0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8829 0.1856 -1.2735 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7045 1.1651 -1.1162 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3544 0.9139 1.1932 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9513 -0.2155 -0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4784 -1.4638 0.3128 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1536 0.6093 -0.8845 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6016 2.1752 -0.7519 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4122 2.0540 0.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2770 0.2259 0.3123 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5913 2.1450 0.8237 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9893 -2.6072 -1.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2239 -1.1046 -2.2623 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8485 -2.8611 0.2455 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2797 0.8335 -1.9017 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0857 1.2591 -2.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9873 0.8284 2.0704 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0864 -2.1174 0.9329 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5007 1.5805 -1.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6709 3.0713 -1.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0993 2.8568 0.6361 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3593 1.9018 0.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4838 3.2317 0.8744 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8744 1.7728 1.8128 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 19 2 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 5 2 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 9 1 0 0 0 0 7 12 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 13 2 0 0 0 0 10 15 1 0 0 0 0 10 23 1 0 0 0 0 11 16 2 0 0 0 0 11 24 1 0 0 0 0 12 17 1 0 0 0 0 12 25 1 0 0 0 0 13 18 1 0 0 0 0 13 26 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 14 19 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 18 2 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 20 31 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 2823339 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 13 19 14 34 39 2 28 31 26 16 35 32 15 36 33 25 37 18 12 4 17 38 27 30 20 1 29 21 24 9 8 6 10 11 22 23 7 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.43 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.09 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.63 2 -0.57 20 0.28 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 0.31 30 0.15 4 -0.42 5 -0.23 6 0.4 7 -0.15 8 -0.14 9 0.23 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 2 acceptor 5 3 4 5 7 9 rings 6 7 9 12 13 17 18 rings 6 8 10 11 14 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <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> 002B14AB00000003 > <PUBCHEM_MMFF94_ENERGY> 48.7199 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.402 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 16917349259476551864 10670039 82 17202782418097598864 10674148 151 18264503918302807116 12251169 10 18113612404628575070 12363563 72 12468629521861059694 12403259 118 18340480170446777545 12596602 18 17821729468356321713 12633257 1 17240754146957623720 12644460 14 16154292592225934830 12670546 177 12319731454094007585 12788726 201 17560808701274364968 12892183 10 18113907061155218763 13583140 156 17241308201733036191 13675066 3 16732701632337633335 13965767 371 18410844461228860260 14178342 30 17677340540128813979 1420 369 11891332049719841705 14251751 18 7997693060446849149 14251764 38 18055077566904914593 14251764 75 18195821875156943408 14341114 176 18113613478739397778 14341114 328 17968374658167245560 14848178 5 12757152419919804121 15163728 17 16486149292667370921 15183329 4 8358270228892689227 15210252 30 16988851604843843416 15238133 3 18272650134631274944 15342168 16 18272088288378635237 15342816 4 10737293415408044930 15475509 8 18335428998173498748 17810953 82 18340772529082165001 1798214 20 9223237346928449044 19050596 39 18041555948777949430 193927 3 13190334651859898232 19784866 240 11458695097583058836 20369508 70 11314314970291933694 20374829 77 8862948255899901813 20626108 58 10159435171515647524 20715895 44 18050562937959867665 21065198 48 18334572473064706219 21452121 103 18343304747426170086 21503847 285 18410578370919773814 21756936 100 18050003591726042380 21864079 5 17916578877280514496 22646028 28 11602812497725236724 22950370 63 8934992694848589093 235170 7 14548735080363542969 23557571 272 14691706878987552543 23559900 14 18057053410626989791 341906 21 18131353003341744353 3472631 163 17275095180337231216 34797466 226 16773800316438285957 38570 142 17678761135654889092 4259306 186 8934710072968164321 4280585 95 9435525576390895912 44062 13 8286211530747239169 465052 167 11674889874725740145 474 4 18271529693632795551 5104073 3 18260547831313109299 633830 44 18272370815786097831 7064713 232 18337667619903594468 7097593 13 18041544872231769322 76465 3 7997972358054163921 7808743 9 18128533962986763416 7970288 3 11314574412287473896 960060 61 10375864182429491321 9841814 1 14273747256273320630 > <PUBCHEM_SHAPE_MULTIPOLES> 384.91 11.16 2.32 1.24 8.13 0.44 0.06 7.54 -4.14 -0.16 -0.18 -0.72 -0.02 -0.9 > <PUBCHEM_SHAPE_SELFOVERLAP> 842.78 > <PUBCHEM_SHAPE_VOLUME> 210.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM060339: Methyl 4-(1H-1,2,3-benzotriazol-1-ylmethyl)benzoate
