106684
 OpenBabel05082101313D

 39 39  0  0  1  0  0  0  0  0999 V2000
   -3.6858    1.2024   -0.6119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5235   -0.8228    0.0027 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6660   -0.8660    1.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8318    0.4060    1.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6455   -0.5391   -1.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1998    0.9256    0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8600    1.9732    0.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5669    0.4817   -1.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2690   -2.1516   -0.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2064    1.5053   -0.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6618    0.2200    0.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5741    0.2522    0.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9815   -0.3467   -0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8419   -0.6079   -1.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4106   -1.6321    0.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9836   -1.7256    1.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2907   -1.0216    2.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0557    0.1889    2.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4639    1.1967    1.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2614   -0.2176   -2.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1452   -1.4627   -1.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5525    2.8924   -0.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9688    2.2408    1.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0846    0.8750   -1.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5704   -2.9893   -0.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9214   -2.3643    0.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9028   -2.1281   -1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9528    2.2922    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1262    1.3699   -1.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7846    0.4189    1.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9002   -0.5638    0.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2588    0.1432    1.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7736    0.3983    0.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9546   -1.2101   -1.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7855    0.3229   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7159   -1.1496   -1.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6692   -2.4266    0.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5265   -1.4585    1.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3701   -1.9914    0.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  1  0  0  0
  3  4  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  8  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
106684

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
38
18
13
3
22
23
14
33
12
19
6
36
8
37
30
24
5
9
29
34
25
21
32
15
2
17
39
7
26
31
27
35
4
41
11
43
42
40
28
16
10
20

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
12 0.45
2 0.06
24 0.15
32 0.06
4 0.14
5 0.14
6 -0.28
7 0.14
8 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
3 13 14 15 hydrophobe
4 7 10 11 13 hydrophobe
6 2 3 4 5 6 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
0001A0BC00000012

>  <PUBCHEM_MMFF94_ENERGY>
21.0075

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.327

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18272928341011324375
10618630 7 18342177752571601096
10751810 167 18114185228442725884
11132069 177 12679190413843226977
11715629 250 12757430596292812430
11769659 78 18270397325183503727
12186901 62 16298657288037266471
12251169 10 15482665789072097000
124424 183 18202279212841842557
12592029 89 18341056237700247987
12596599 1 18130802156680334426
13083527 12 12748665371158538693
13296908 3 18339358664428726176
13571099 22 18131351937910331849
13675066 3 17917425457993786409
13897977 13 8862946095441850043
15375358 24 18411974785015184776
16945 1 18412261705999968105
17834072 14 17847058865747919808
17834072 8 18337104584177460429
18186145 218 14273458093563333052
18511873 20 18413671309707817009
19107657 162 17988929972382813086
19107657 9 8862943883813358378
19422 9 18336828700968373253
200 152 18113621166757348322
20281475 54 18261391169774542830
20361792 2 18413108368576471332
20645477 70 18272089435177185716
20671657 53 18409168822629995976
20871999 31 15719966854790904627
22485316 2 18410009944793327384
22646028 28 18202004364851801038
22854114 59 11095883774283393240
23402539 116 16298378042438752116
23557571 272 15938393700345694312
23559900 14 18410567384536180520
3286 77 18263356044008076478
4072396 5 16558204790750767123
474 4 9871478620645176150
4921388 177 15936704734426153858
5262128 65 16008761186530386126
90316 7 14836411323680910042
9709674 26 18190460665064666082
9882013 296 11887948856783296648

>  <PUBCHEM_SHAPE_MULTIPOLES>
302.82
8
1.84
1.29
4.71
0.1
0.05
3.51
0.7
-0.03
-0.1
0.18
0.16
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
594.476

>  <PUBCHEM_SHAPE_VOLUME>
181.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
