221069
 OpenBabel05082101313D

 25 24  0  0  0  0  0  0  0  0999 V2000
    1.2706    0.4643   -0.5600 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3364   -0.2278    1.4324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2874   -0.7287    1.0349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7738    1.4373    0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8782    0.8029   -0.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3404   -0.4026    0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5834    0.8441   -0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3158    0.4547    0.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6124   -0.3192   -0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4824   -1.3988   -0.8403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7771   -0.9260   -0.8173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3278    2.2862   -0.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1819    1.8424    0.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4552    0.3872   -1.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6123    1.5710   -1.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3370   -0.1131    0.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8318   -0.8956    1.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5256    1.5680    0.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0803    1.3350   -0.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9892   -0.9468   -1.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0747   -2.2599   -0.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5082   -1.7713   -1.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2255   -1.7190   -0.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4290   -1.3549   -1.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5309   -0.1580   -1.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  9 11  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
221069

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
445
308
459
66
7
157
2
168
74
180
407
124
181
449
57
27
56
429
554
383
26
190
464
364
320
28
93
107
280
116
79
311
136
43
150
102
35
413
51
381
208
258
147
450
101
40
262
517
24
49
494
11
342
248
551
355
45
20
479
351
471
29
442
118
13
232
397
3
5
225
423
10
8
231
60
513
210
200
113
193
160
303
547
16
352
309
191
399
292
62
535
53
171
408
436
91
441
9

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.43
11 0.06
2 -0.57
3 -0.57
4 0.06
5 0.06
7 0.28
8 0.66
9 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 10 hydrophobe
1 2 acceptor
1 3 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
00035F8D00000134

>  <PUBCHEM_MMFF94_ENERGY>
17.5528

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.23

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 12107784077669464879
10857977 72 14333412241800870664
11127187 94 17676773153763981779
11769659 78 18272086063522369622
12897270 3 17095516318659891205
12932764 1 17531246106637195332
14251710 61 17845943914071638798
14350558 41 18202287987502038142
14390081 3 8574706893042518324
177051 138 18131633365964006478
18186145 218 17313107466267620268
20201158 50 18334858316023202322
20281407 28 18060700593405687605
20645476 183 15140963984285641259
20645477 70 18411976979173916998
20653085 51 14273461396145302805
20671657 53 18040709264494683388
20711983 171 11746937585721834946
21061003 4 16343697699569155920
21119208 17 16660636362934574167
21293036 1 16370733638192152916
22485316 2 17988918998535390167
23500284 214 8718824305790218495
449060 23 18408323267706460965
528716 315 17458069256969570691
57812782 119 18187080659231458692

>  <PUBCHEM_SHAPE_MULTIPOLES>
208.77
6.53
1.31
1.05
0.79
0.08
-0.21
3.2
1.16
0.22
0.25
-0.2
0.09
0.22

>  <PUBCHEM_SHAPE_SELFOVERLAP>
389.34

>  <PUBCHEM_SHAPE_VOLUME>
129.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
