101145
 OpenBabel05082101313D

 27 26  0  0  1  0  0  0  0  0999 V2000
   -0.7579   -1.0564    0.4636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6194    0.8080   -0.6371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1918    0.0611   -1.5068 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9382   -0.7095   -0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5312   -0.3607    0.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9516    0.3505    0.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5227   -1.4325   -0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6213    1.7108   -0.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8419    0.0478    0.2749 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5240   -0.3025   -0.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6300    0.8834    1.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9468   -0.8116   -1.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2407   -1.6780    0.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1992    0.5937   -0.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5210   -0.2288    1.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9909    0.4221    1.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9477    0.0437   -0.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7843   -2.3844    0.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5113   -1.6099   -1.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4644    1.6484   -1.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7330    2.1532    0.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4513    2.4027   -0.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3874   -0.8733    0.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5913    1.1991    1.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0798    0.3307    2.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0678    1.7958    1.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8345    0.2310   -1.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  9  1  0  0  0  0
  2 27  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  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
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  1  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
101145

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
516
6
618
227
178
225
329
33
24
487
207
555
234
430
183
2
97
190
220
277
486
8
417
152
435
31
98
5
465
335
25
181
385
505
475
446
35
249
365
279
461
195
22
176
339
17
114
28
54
350
77
431
144
357
519
602
94
589
168
310
60
520
237
619
113
30
242
563
64
500
420
11
433
93
29
309
145
96
199
583
621
296
280
19
590
591
545
112
9
304
27
294
184
110
172
302
313
74
325
407
584
132
81
4
300
106

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.43
10 0.66
2 -0.68
27 0.4
3 -0.57
7 0.28
9 0.34

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 2 donor
1 3 acceptor
1 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
00018B1900000006

>  <PUBCHEM_MMFF94_ENERGY>
2.7365

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.305

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 18343306976519471352
10857977 72 16371018390186835711
11031198 65 17918280848276384750
11127187 94 13326853348585873117
12932764 1 17676200273914743866
14123260 362 18200605794814903944
14251710 61 9511190667804457648
15775835 57 18260264174724853724
177051 138 12324240572748922928
18186145 218 18341621382313067374
19107657 9 18271818925167748040
20645476 183 16702017608427459422
20653085 51 17774737371676153042
20711983 171 16988567840406813961
20828058 19 8502375511956101026
21293036 1 14764624218204066626
22485316 2 8142086442423697042
22926399 37 18343014476562392681
22959321 60 17894355470892342433
3248919 1 18202278096102944138

>  <PUBCHEM_SHAPE_MULTIPOLES>
208.77
7.28
1.37
1.07
2.83
0.17
-0.04
3.27
0.03
0.71
0.07
-0.78
0.21
-0.45

>  <PUBCHEM_SHAPE_SELFOVERLAP>
384.4

>  <PUBCHEM_SHAPE_VOLUME>
132.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
