20230293
  -OEChem-04252400313D

 33 34  0     0  0  0  0  0  0999 V2000
    1.5769    1.8233    0.3152 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3775    3.7496    0.3721 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2057   -2.1496    0.2627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9700   -0.3652   -0.8837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7805    0.4453   -0.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7355   -0.9333    0.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4968   -0.2781   -0.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8272    1.7733   -0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9539   -1.7267   -0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6325    0.4375    0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6435   -1.6625   -0.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3971    2.5366    0.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0735    2.6184   -0.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7537   -2.2720    1.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8785   -0.1689    0.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8843   -2.2873   -0.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0017   -1.5403    0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6439    0.2647   -1.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6885   -1.1521   -1.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0885   -1.5867    0.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0655   -0.1230    0.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6037   -1.0865   -0.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6321   -2.5603   -0.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1910   -2.3037   -0.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1798    3.2178    0.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9942    2.0378   -0.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0192    3.2983   -1.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1429   -2.9418    1.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6189   -2.8367    0.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1197   -1.4602    1.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7422    0.4250    0.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9603   -3.3617   -0.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1044   -3.1015    0.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3 17  1  0  0  0  0
  3 33  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 11 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 17  2  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20230293

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
6
4
7
5
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.23
10 0.08
11 -0.15
12 0.71
13 0.14
15 -0.15
16 -0.15
17 0.08
2 -0.57
24 0.15
3 -0.53
31 0.15
32 0.15
33 0.45
4 0.14
5 -0.17
7 0.03
8 -0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 14 hydrophobe
1 2 acceptor
1 3 donor
6 1 5 7 8 10 12 rings
6 7 10 11 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0134B09500000002

> <PUBCHEM_MMFF94_ENERGY>
42.8874

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.397

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18411136922294453782
108231 29 18335419084048997290
10967382 1 18195241346001482340
11578080 2 16986274362884713793
11680986 33 18341033169314992957
12553582 1 18341609355983029102
12824470 246 17604419687702612138
13140716 1 18341326678726523408
13380535 76 17694208976938557622
13533116 47 18121226635132963747
14115302 16 18046351829382792716
14787075 74 18042405897173505434
14790565 3 17905617957538445501
15042514 8 18122064204345192419
15475509 84 18130804343145717185
16945 1 18196638808179884668
19591789 44 17544760487653640812
20645477 70 18120075433267506839
20871998 22 18410291445218062425
21041028 32 18412546513538796223
21501502 16 18336554828110286716
221490 88 18408602578093630759
2255824 54 18124882519019336423
2334 1 18340759399467127556
23402539 116 17765976321223853476
23419403 2 18043504278907910957
23557571 272 18127693716975362830
23559900 14 17909819939477789018
2748010 2 18270098159421416156
3091708 16 9138052696340720017
31174 14 18265049318011663823
3312278 4 18194397788918657118
33824 294 17977664539495614323
3421961 26 18265618860987999403
458136 41 17831587839634116341
5104073 3 18197486347631460338
54173680 148 18194964028537322342
58807428 26 16683720291610923320
7364860 26 18195529422432591143
81228 2 18052250700565054005
8809292 202 18122341277038375454
9709674 26 17839455592692275006

> <PUBCHEM_SHAPE_MULTIPOLES>
332.24
6.42
3.83
0.78
4.37
2.82
0
-7.01
-1.51
-0.03
-0.43
0.37
-0.13
0.69

> <PUBCHEM_SHAPE_SELFOVERLAP>
701.616

> <PUBCHEM_SHAPE_VOLUME>
186.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$