537754
 OpenBabel05082101313D

 33 32  0  0  1  0  0  0  0  0999 V2000
    2.5090    1.6864   -0.9569 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2829   -0.3658    0.1813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5926    1.4912    0.5806 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4516    0.2723    0.2062 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6651   -0.6583    0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1103   -0.4712    0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0448    0.0023    0.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1084    0.4253    0.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1568   -1.0085   -0.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6124   -0.6780    0.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8700    0.0014   -0.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4709    0.2981    0.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0004   -0.9952   -0.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5249    0.7098    1.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5799   -1.1549   -0.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6079   -1.4585    0.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0848   -1.2772    0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0250   -0.9771   -0.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1679    0.4488    1.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1566    0.8047   -0.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1545    1.2230   -0.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0796    0.8701    1.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1344   -0.5233   -0.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0788   -1.4455   -1.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1169   -1.8196    0.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4129    0.9638   -2.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3045   -1.4607   -0.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8061   -1.1445    1.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6483    0.4969   -1.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1975    0.7846    0.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8915   -0.4867   -0.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7182   -1.7708   -1.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2646   -1.4815    0.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 26  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  1  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
537754

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
345
3
382
85
117
223
26
212
179
81
13
462
332
126
359
456
193
132
172
98
517
422
480
420
45
428
106
175
31
554
142
334
211
229
470
6
310
445
550
355
33
27
7
461
336
5
115
107
319
134
148
116
366
549
144
42
8
295
410
303
48
383
264
306
69
41
194
204
23
311
70
329
21
500
221
67
210
476
388
76
44
465
397
47
401
11
89
377
161
155
90
558
165
135
213
110

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.41
10 0.06
12 0.66
2 -0.43
26 0.18
3 -0.57
4 0.23
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 13 hydrophobe
1 3 acceptor
1 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
0008349A00000003

>  <PUBCHEM_MMFF94_ENERGY>
9.3545

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
13288520 33 18202844357855582031
13862211 1 18334856083294355786
14123238 8 17418094321387529042
1420 363 17560803242386222351
14251718 22 18410572885745448330
14252887 29 14117529743842201196
15048467 5 7853574612453794967
15242433 33 8718830885701377000
15242439 84 17022621991767119033
17802600 8 18261109677381066980
17834072 33 18409730694472558644
17834072 8 17603303760556492326
17834076 25 13406792224907777211
200 152 18412259541288789697
20279233 1 15698007361342552686
20281389 69 8574717896585726679
20612939 158 17749400295094129956
20645477 70 18333732420406058742
20681677 155 7997964669973377628
20767249 213 11458424635303538679
21130983 4 9223226364987535274
22224240 67 12967120610736334350
23402539 116 18272084985622780349
23532345 12 18412270510593526976
23557571 272 17775289326439632057
23559900 14 18261671592210180529
29717793 49 18411422804170776444
300161 21 8790887354494582345
42788 4 18411981360056161962
449060 50 11600007647868375112
542803 24 12901543550764082751
58051976 378 18412268328412556535

>  <PUBCHEM_SHAPE_MULTIPOLES>
259.64
14.57
1.29
0.77
2.25
0.48
0.07
-5.32
2.38
-0.56
0.18
0.13
0.13
-0.61

>  <PUBCHEM_SHAPE_SELFOVERLAP>
465

>  <PUBCHEM_SHAPE_VOLUME>
169

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
