31251
 OpenBabel05082101303D

 35 34  0  0  0  0  0  0  0  0999 V2000
   -1.5167   -0.9706   -0.6964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1847    0.2168    0.3706 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2188    1.3264    0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3386    0.7505    0.9173 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0100    1.8113    0.8497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5578    0.2889    0.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0713    2.3877   -0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1679   -0.7522   -0.9346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6076    1.3553   -1.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5829   -1.9999   -0.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2119    0.1563   -0.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9929   -2.1816   -0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2909   -2.3888    1.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8861    0.5506   -0.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6154    2.1529   -0.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9493   -0.0681    1.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6690    1.5238    1.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3301    2.5936    1.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3927    0.9930    1.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3096   -0.1236    0.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0166    1.1495   -0.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6729    3.2465   -0.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8934    2.7618    0.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4892   -0.3489   -1.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0785   -1.0405   -1.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4034    1.8072   -1.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8442    1.0426   -1.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5954   -1.8033    0.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2314   -2.3845    0.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4678   -2.7874   -1.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7462   -3.0003   -0.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0824   -2.1762    0.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6395   -3.3079    1.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2104   -2.4615    1.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4733   -1.5501    1.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  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
M  END
>  <PUBCHEM_COMPOUND_CID>
31251

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
511
74
46
349
18
422
35
17
47
4
236
16
429
66
58
213
181
7
250
332
39
255
6
162
464
100
461
23
182
187
9
94
481
247
518
2
416
318
465
72
212
411
147
228
120
85
89
88
62
8
76
527
333
3
366
288
505
11
276
221
86
129
124
269
99
260
180
519
44
364
226
275
257
348
107
514
13
291
29
115
300
189
119
246
105
42
194
285

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
11 0.66
12 0.28
2 -0.57
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 10 hydrophobe
1 2 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
00007A130000004A

>  <PUBCHEM_MMFF94_ENERGY>
4.5675

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
1420 336 18123750855346023370
14251705 54 17977670032416070002
14251711 518 18339347579144957166
14251745 187 18340200882051649418
19766037 51 18269014101127877038
20201158 50 18341607135758717102
20645476 183 17749389200454774829
20711983 138 18202569483515865088
21665056 4 18048878498355146877
22721475 48 18413107290270492220
22802520 49 18338236075862489322
2748010 2 17978495756910817584
57483677 78 18191312576338929590
576247 118 17681580312641454434
58051976 378 18340203089923724548
598444 67 18337676308764560269
81228 2 18411691084834510441
8809292 202 18410012130889664890

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
5.38
2.93
1.06
3.16
0.81
-0.07
1.38
0.56
-1.15
-0.43
0.01
0.1
0.84

>  <PUBCHEM_SHAPE_SELFOVERLAP>
467.342

>  <PUBCHEM_SHAPE_VOLUME>
163.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
