5363389
 OpenBabel05082101313D

 33 32  0  0  0  0  0  0  0  0999 V2000
   -1.8743    0.0378   -0.3028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9132    1.7652    0.8258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2363   -2.3315    0.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3353   -1.4238   -0.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7644   -2.2760    0.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8588   -1.4617   -0.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2675   -0.8767    0.7101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -1.1062    0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8731    0.1519    0.6490 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4941    1.3611   -0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9526    2.6427    0.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2657    1.3359   -0.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7827    2.1813   -1.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1898   -2.0623    1.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0641   -3.3669    0.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1299   -0.3784   -0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1275   -1.6725   -1.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1041   -2.9806    1.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1914   -2.5968   -0.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1667   -2.4706   -1.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1570   -0.8047   -1.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3613   -0.8949    0.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8576   -0.5555    1.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8912   -1.9230    0.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4017    0.2997    1.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9521    1.3128   -1.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4084    1.4125   -0.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6660    3.5115   -0.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0411    2.6606    0.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4968    2.7530    1.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2025    1.8116   -2.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6913    2.1698   -1.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1159    3.2127   -1.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  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 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  2  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  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>
5363389

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
12
434
159
282
471
62
497
455
89
24
140
200
167
129
27
307
225
315
72
483
402
39
403
1
263
40
35
6
478
2
4
287
174
169
429
3
449
73
499
131
406
249
396
302
57
34
221
18
343
448
59
22
19
33
53
166
354
502
30
305
427
45
399
390
397
284
132
119
244
5
312
335
36
165
46
90
152
21
146
418
55
306
356
115
7
155
29
400
475
58

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 0.14
12 0.66
13 0.06
2 -0.57
24 0.15
25 0.15
6 0.14
7 0.28
8 -0.29
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 11 hydrophobe
1 2 acceptor
5 3 4 5 6 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0051D6BD0000009F

>  <PUBCHEM_MMFF94_ENERGY>
12.8561

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
13618510 140 18413386540491313628
14251711 518 17257653846682016052
14251757 17 17911842134492152940
15775835 57 18115315457797876794
17041 50 18199764569873005382
18219364 16 18192155884572640793
19973954 147 18411703201005512134
20233049 118 17973168322938176846
20304884 271 18413673504177421490
21041028 32 16392407958908065587
21524375 3 18191027790154066919
21947302 44 18200312117566943470
22959321 45 18121513606654410954
23590187 86 18409728430676867692
44154327 71 17975143350226101357
59345606 82 18337668624836296844
8050 44 18411692171334122357
81228 2 18261972828838289835

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
5.32
3.36
1.03
1.68
0.77
-0.17
2.69
1.13
-0.43
-0.11
-0.12
0.14
0.83

>  <PUBCHEM_SHAPE_SELFOVERLAP>
471.886

>  <PUBCHEM_SHAPE_VOLUME>
160.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
