6438200
 OpenBabel05082101313D

 37 36  0  0  0  0  0  0  0  0999 V2000
   -3.7494    0.6793   -0.8012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3680    1.8023    0.6715 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7544   -0.5960    0.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1005    0.4469   -0.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2813   -0.6199    0.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5705    0.4656   -0.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9379    0.6953    0.7872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9354   -0.8499   -0.6629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6091   -1.0493   -0.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1243   -0.9501    0.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9363    0.5246   -0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3534   -0.0139   -0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3773   -1.1936    1.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6764   -0.2235   -0.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6042    0.8823   -0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3947   -1.6024    0.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4694   -0.3970    1.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4608    1.4494   -0.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3982    0.2573   -1.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643   -1.4120    1.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5766   -0.8826   -0.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2048    1.2470   -0.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2944    0.7444    0.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095    1.0206    1.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7136    1.4880    0.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0261    0.5762    0.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5699   -1.6860   -0.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2316   -2.0296   -0.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2540   -1.3290    0.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1699   -1.5280   -0.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8819    1.1286    0.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7751    0.8998   -0.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3315   -0.6575    2.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4884   -2.2609    1.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2703   -0.8613    0.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0160    0.9679   -0.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0997   -1.1770   -0.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  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 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  2  0  0  0  0
  8 27  1  0  0  0  0
  9 12  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  2  0  0  0  0
 12 36  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 37  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6438200

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
172
293
123
304
29
340
27
15
30
107
294
219
3
189
23
138
487
26
325
171
476
139
217
208
35
438
4
135
16
369
238
6
70
375
37
183
92
429
424
213
17
331
43
442
18
75
451
363
354
112
72
461
105
159
360
46
90
77
430
423
234
289
9
49
21
51
266
247
12
300
488
329
491
19
8
173
255
477

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.43
11 0.28
12 -0.15
14 -0.14
15 0.71
2 -0.57
27 0.15
28 0.15
36 0.15
37 0.15
6 0.14
8 -0.29
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 13 hydrophobe
1 2 acceptor
1 7 hydrophobe
5 3 4 5 6 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00623D3800000125

>  <PUBCHEM_MMFF94_ENERGY>
22.8392

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10066227 112 10664100043144255035
10354089 29 18335417968290631078
106641 1 18187644747773271680
10968037 39 8142080979008882324
11315181 36 12324248243360008294
11646440 116 17561084717848171824
12091667 2 18202278096287248965
12555020 224 13118004418183922497
12596602 18 18187640276585774936
12670543 26 9655580716628006558
12714333 28 13686294686822884902
12815109 37 7997967981635372748
12916748 109 18131356293560752692
13073987 5 18271244911694816954
13668630 136 14996285833767120459
13964095 4 10087645900758121914
1420 363 18412550907274730255
14251732 16 18408603682243117282
14251764 18 18113336436427360430
15048467 5 13542468657035246835
15183329 4 8935010256453112111
15242433 33 9295287240248485308
15242439 84 11025802006619087111
15501527 16 17561080319469318382
15716309 27 18334295379107618219
17834072 33 17821731654257109622
17834072 8 7997971263090737015
17834076 25 13614519667125498380
18006028 8 13984660352406166182
19489759 90 16226044479509006973
20281389 69 18130782353187155696
20621476 8 12679191496222510106
20645477 56 17346591972042009956
20681677 155 12247671669200765997
20735858 18 18410856572525074722
20767249 213 18130783469461745556
21130983 4 16774079592127659146
21150785 3 12031781440965686177
2215653 11 12396297067032551880
22224240 67 17346601885512766599
23218964 4 8862943870342744615
23402539 116 16588022407876659999
23559900 14 12613050425571908327
29717793 49 10881398712970627762
300161 21 9439400212178952948
3004659 81 9943535111504432004
328311 84 18202289074609123814
3545911 37 18060138730717445278
4463277 17 10519983768631226262
474229 33 18410295822096237919
5104073 3 18057050111849116971
559249 180 11963396258287162665
59682541 35 18201157758363340699

>  <PUBCHEM_SHAPE_MULTIPOLES>
296.95
18.11
1.26
0.93
7.47
0.12
0.07
-2.22
6.81
-0.95
0.16
-0.13
-0.08
0.66

>  <PUBCHEM_SHAPE_SELFOVERLAP>
553.836

>  <PUBCHEM_SHAPE_VOLUME>
185.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
