443158
 OpenBabel05082101313D

 29 28  0  0  1  0  0  0  0  0999 V2000
    0.5601    0.4916   -0.9565 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4064   -0.3230   -0.1260 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5400   -0.8061    1.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6816   -1.6474    0.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8378   -1.4999   -1.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5376    0.5629    0.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5747   -0.8969   -0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2026    0.2743   -0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0854    0.9761   -1.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0395    0.9970    1.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7019    1.8714    0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1669   -1.4287    1.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2583    0.0495    1.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2452   -1.9277    1.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3699   -2.5908    0.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9919   -1.9714   -1.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5069   -1.1510   -1.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3749   -2.2586   -0.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2925    0.0675    0.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7299   -1.3829   -1.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2324    1.2388   -0.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6939    1.9751   -1.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1022    1.0745   -0.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1436    0.4268   -1.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9813    1.4912    1.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8187    0.3341    2.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2741    1.7752    1.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5633    2.3872    0.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0130    2.4608   -0.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 11  2  0  0  0  0
  6 19  1  0  0  0  0
  7  8  2  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  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
M  END
>  <PUBCHEM_COMPOUND_CID>
443158

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
21
29
6
19
27
23
7
20
30
12
26
3
28
24
13
4
11
17
15
5
25
22
14
10
8
18
1
16
9

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
10 0.14
11 -0.3
19 0.15
2 0.42
20 0.15
21 0.4
28 0.15
29 0.15
4 0.14
6 -0.29
7 -0.29
8 -0.28
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 11 hydrophobe
3 8 9 10 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
0006C3160000001D

>  <PUBCHEM_MMFF94_ENERGY>
25.9612

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 16805622360119710193
12138202 97 18340482382429002430
12491281 212 18272381874978647064
12897270 3 17489300936153724249
12932764 1 18113626642450357987
13839132 238 18335423508075853974
15310529 11 17346604066749185879
15775835 57 18113330903681470417
16945 1 18197223554976320922
19973954 147 18272099296100200856
20645464 45 18333453153042310850
20653085 51 18129960978523406067
20715346 28 18113910342161930195
21028194 46 18337952419211268488
21040471 1 17821453451681773827
21947302 44 18343023280918022534
230 275 17967534549378481253
23211744 41 18265055910723335162
23402539 116 18048303741679443471
23552423 10 17845093969881580183
2748010 2 18261967305082669863
305870 269 17894901915207324282
3248919 1 18131628963263851251
5084963 1 17969807244493054027
63268167 104 18336265630692525201
8030462 33 17275101717308584473
81228 2 17753919373388275827

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.44
1.78
1.18
0.56
0.01
-0.05
2.2
0.68
-0.67
-0.04
0.36
-0.02
0.37

>  <PUBCHEM_SHAPE_SELFOVERLAP>
414.861

>  <PUBCHEM_SHAPE_VOLUME>
137.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
