44134911
 OpenBabel05082101323D

 21 20  0  0  0  0  0  0  0  0999 V2000
   -3.9071   -0.4891   -0.1912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7063    1.4191    0.0800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2380    0.0492    0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9894   -0.8647    0.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5482   -0.7178   -0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2648   -0.1163    0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7469    0.2032   -0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3109   -0.1117   -0.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5812    0.6280   -0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1166    0.7717   -0.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2966    0.6399    1.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8564   -1.5966    0.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0592   -1.4371   -0.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5335   -1.2433   -1.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6683   -1.4490    0.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3248    0.4389    1.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2553   -0.6698   -1.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7584    1.3552   -0.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4222   -0.0719   -0.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5614    1.1658    0.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6894    0.1027   -0.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 21  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  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  2  3  0  0  0
  6 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
44134911

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
18
2
5
4
20
7
13
15
21
11
12
8
22
17
10
19
6
14
3
9
16

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.65
16 0.15
17 0.15
2 -0.57
21 0.5
4 0.14
5 0.06
6 -0.29
7 0.66
8 -0.29
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 9 hydrophobe
3 1 2 7 anion
4 3 4 5 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
02A171FF00000002

>  <PUBCHEM_MMFF94_ENERGY>
1.6731

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.43

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 15140959560485046054
114248 4 17346317128774365792
12932764 1 17346583162985165579
14325111 11 18410292475947078826
14390081 3 18411416193910139489
170605 34 18260548905355690994
190213 19 17676490544636031174
20645477 70 17346046580500808342
20719005 15 18409449198010474758
20828058 44 8142085351644441628
21293036 1 17846499244531108074
22485316 2 10447930551312412660

>  <PUBCHEM_SHAPE_MULTIPOLES>
173.48
8.16
0.99
0.65
2.75
0.16
0.01
1.65
-0.8
-0.38
0.02
0.17
-0.02
-0.12

>  <PUBCHEM_SHAPE_SELFOVERLAP>
316.462

>  <PUBCHEM_SHAPE_VOLUME>
110.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
