11030204
 OpenBabel05082101313D

 30 29  0  0  0  0  0  0  0  0999 V2000
   -0.6485    1.6435    1.7847 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5315   -0.7872    0.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1131    0.2434   -0.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0071    1.0182   -0.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8922   -0.4418    1.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5318   -2.2217   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0224    0.3362   -1.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4465    2.0307   -1.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8421    0.9264    0.8109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9287   -0.0847    0.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0824   -0.8156   -0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1498   -1.8475   -0.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8219   -0.7804    1.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1055   -1.0989    2.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9096    0.5906    1.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7093   -0.5647    0.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3231   -2.3804   -0.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6988   -2.9351    0.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5732   -2.4692   -0.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0784   -0.6267   -2.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0322    0.6335   -1.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6874    1.0680   -2.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3727    2.5244   -1.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3086    2.8128   -1.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6441    1.5555   -2.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5738   -0.1980    1.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4538   -0.7170   -1.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7814   -1.9346    0.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6968   -2.8248   -0.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7906   -1.5910   -1.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11030204

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
3
9
4
6
10
2
5
11
7

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.57
10 -0.14
11 -0.29
12 0.14
2 0.14
26 0.15
27 0.15
3 -0.28
4 -0.12
7 0.14
8 0.14
9 0.54

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 12 hydrophobe
1 7 hydrophobe
1 8 hydrophobe
3 2 5 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
13

>  <PUBCHEM_CONFORMER_ID>
00A84EBC00000003

>  <PUBCHEM_MMFF94_ENERGY>
28.988

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.38

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17203330043607096873
12138202 97 17536850214329698356
12423570 1 17971194724782156680
14128692 85 18334852848476937559
14817 1 10653502907167936909
16945 1 18342464703288924297
17834069 17 13902190382836207909
18185500 45 18337123322913888391
20082192 1 18119819001791022012
20511035 2 16453201116148101826
20645477 70 17270313538256240399
20653085 51 10953747655297376034
21922407 69 18270414805832390960
22344851 341 17326062144405060648
23419403 2 17767640114540233305
2748010 2 16890608831793899159

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.09
3.82
2.15
1.53
0.87
0.12
0.16
2.43
-0.2
0.35
-0.45
-0.29
-0.63
-0.73

>  <PUBCHEM_SHAPE_SELFOVERLAP>
459.593

>  <PUBCHEM_SHAPE_VOLUME>
149.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
