54696224
  -OEChem-04192412213D

 38 40  0     0  0  0  0  0  0999 V2000
    0.0577    2.2434   -1.0303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3020    2.6232   -0.2006 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -2.2678   -0.9504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0106   -0.9441    0.9614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8122   -1.3579    0.3389 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5479   -1.7614   -0.3325 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6925    0.8475    0.3206 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3633    0.4385   -0.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5835   -0.8724   -0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9654    0.0248   -1.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0502    0.8856   -0.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3515    0.3601   -1.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4756    1.4114   -0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7152   -1.4296   -0.7701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9178   -0.5222    0.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3687    0.2921   -0.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9816   -2.7942    0.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8257    1.7416    0.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4479    1.3200    0.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2334   -0.7989   -0.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3920    1.2569    1.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1775   -0.8622    0.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2568    0.1657    1.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3766    1.3694   -1.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6362   -0.2985   -2.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7205   -2.7459   -0.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2684   -3.1215    1.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8208   -3.3386   -0.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9869   -3.0332    0.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0361    1.7661    1.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6306    2.7573    0.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7072    1.3473    0.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7821    2.1770    0.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1934   -1.6031   -1.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8138    2.6123   -1.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4542    2.0575    2.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8525   -1.7105    0.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9923    0.1168    2.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 35  1  0  0  0  0
  2 13  2  0  0  0  0
  3 14  2  0  0  0  0
  4 15  2  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 26  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 12 16  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 21  1  0  0  0  0
 19 33  1  0  0  0  0
 20 22  2  0  0  0  0
 20 34  1  0  0  0  0
 21 23  2  0  0  0  0
 21 36  1  0  0  0  0
 22 23  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54696224

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
3
8
5
6
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.53
10 -0.12
11 0.08
12 0.28
13 0.62
14 0.62
15 0.69
16 -0.14
17 0.3
18 0.3
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
26 0.37
3 -0.57
33 0.15
34 0.15
35 0.45
36 0.15
37 0.15
38 0.15
4 -0.57
5 -0.47
6 -0.54
7 -0.42
8 0.01
9 0.22

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 donor
6 16 19 20 21 22 23 rings
6 5 7 8 9 13 15 rings
6 6 8 9 10 11 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
12

> <PUBCHEM_CONFORMER_ID>
0342992000000001

> <PUBCHEM_MMFF94_ENERGY>
63.1079

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.62

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18411695453353989506
11045977 3 18272369754718029256
11132069 177 18409451379542605517
11796584 16 16153427281096851419
12236239 1 17458350740858047564
12403259 415 18130794451545493364
12596602 18 17749104521960359248
12633257 1 18259706696322702540
12670546 177 9655576322876716426
12839892 36 18408884044401766211
12892183 10 18339915030666820322
13140716 1 18194410119901450779
13675066 3 18272370871578350902
13914758 101 16733254687150524423
14081887 123 18341618092199326593
14178342 30 18336272266654361389
14341114 176 18411702080398706928
14341114 328 18040433326210611826
14420673 8 18191864514635378274
15188451 53 18041551537651487907
15295992 7 17774988112399656824
16988056 13 11300051955006734938
17349148 13 18113903788005160415
1813 80 16732703827160906422
200 152 14418127401356263876
20645477 70 14056716859954245162
21033648 29 17917699224100222320
21065199 12 18341324570308667370
21452121 103 18199467666724433471
21792934 111 18337118865724233841
21859007 373 17389655294485544997
22122407 14 16343712040528274803
22182313 1 18265621991776331655
22854114 59 18059857268192905128
23175994 123 13767927935921812431
23402539 116 18409443692068162511
23557571 272 18270135559743227503
23559900 14 18269292200323512598
24859131 72 18335417980347481454
2748010 2 18120109298815188455
2838139 119 14908181971597260098
351380 3 16877940529939576738
392239 28 18060423520844308993
394222 165 17389688576155512052
4072396 5 18335139808438160743
4340502 62 18341899533206688985
465052 167 16805329911290886658
474 4 15123785215209088122
49207404 50 18272932730689083222
5104073 3 18261968434959957529
57724786 102 16702014349196479176
58807428 26 18261390005738653290
5924683 9 18200304550061772199
7064713 232 18339368474160644309
90316 7 17894906304764459084
960060 61 12323957994060582362

> <PUBCHEM_SHAPE_MULTIPOLES>
434.91
10.98
2.43
1.26
3.34
0.31
-0.1
-0.75
-5.88
-2.09
0.01
1.22
-0.12
0.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
951.492

> <PUBCHEM_SHAPE_VOLUME>
233.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$