44145813
 OpenBabel05082101323D

 34 36  0  0  1  0  0  0  0  0999 V2000
   -1.8139    1.8241    0.3353 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5029   -0.8466    0.3265 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9879   -1.0121   -0.0418 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1214    0.4497   -0.4076 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4802    1.1555   -0.4572 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2362    0.0033   -1.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7505   -0.2472    1.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2338    1.2051    0.8885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7229   -1.7254    0.1312 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2219    0.6099    0.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7673   -0.6158    0.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8401   -2.4135   -1.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1395   -0.9453    0.8497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8073    2.5583   -0.8824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4950   -0.6842    1.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3361   -2.0321   -0.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1189    0.2754   -1.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4726    2.1016   -1.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7935   -0.3041   -2.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2963    0.2274   -1.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8337   -0.2916    0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5534   -0.6296    2.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5809    1.5200    1.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0835    1.8947    0.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7642   -2.4769    0.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8878   -1.7088   -2.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7500   -3.0222   -1.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0147   -3.0768   -1.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6556   -1.5573    0.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7376   -0.0441    1.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1005   -1.5032    1.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4634    3.4247   -0.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1972    1.9621   -1.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8055    2.9327   -1.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 15  1  1  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 16  1  6  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 17  1  6  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 18  1  6  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  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
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  1  0  0  0
 10 11  2  0  0  0  0
 11 13  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
44145813

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
8
5
6
4
7
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.36
10 -0.06
11 -0.28
13 0.14
14 0.28
4 0.14
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
5 2 4 9 10 11 rings
7 2 3 4 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

>  <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>
02A19C9500000008

>  <PUBCHEM_MMFF94_ENERGY>
87.849

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.275

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17980754939862669831
11132069 177 17912639400169560680
11680611 10 17749385919205347000
12382932 28 18124879216036661075
12423570 1 14678508990153324151
12524768 44 18126012791060617343
13172582 1 18269000954164548427
13380535 76 18120085079473597693
13538477 17 17968664954827661466
15076042 46 18261114079643014890
15490181 7 18342451513191378022
15490181 8 17977668615150650373
15852999 172 17974830788566382445
16945 1 18410575119091622934
19868273 325 18051978318033894766
20511035 2 18119522142009569270
20871998 184 18411419505356298471
21040471 1 18337674101019579188
21524375 3 18047742711797592213
22112679 90 18052818344912487678
2334 1 18338800013631923620
23388829 49 16976167883191724639
23402539 116 18127954477256194071
23419403 2 15307210108161736811
23526113 38 17628649548429432108
23559900 14 18056207869849399214
241688 4 18051971716637570859
25 1 17762896559232060845
2748010 2 18268151959135791582
369184 2 18270110335421390410
5084963 1 18339658762267535858
53812654 25 18197214965231626499
81228 2 18268427004794548867

>  <PUBCHEM_SHAPE_MULTIPOLES>
282.24
3.91
2.37
1.13
0.06
0.59
-0.12
0.13
0.97
-1.46
-0.72
0.2
-0.12
0.24

>  <PUBCHEM_SHAPE_SELFOVERLAP>
608.864

>  <PUBCHEM_SHAPE_VOLUME>
163.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
