97897
 OpenBabel05082101313D

 40 41  0  0  1  0  0  0  0  0999 V2000
   -0.9601    0.5920   -0.6005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1903    1.4452    1.1550 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2452   -0.5674   -0.6713 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1661    0.5837   -0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8873    0.2043    1.3217 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1077   -0.3231    0.0668 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8606   -1.8219    0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3438    0.2553    1.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2881   -1.2863    1.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1328   -0.7169   -2.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7392    2.0173   -0.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6503    0.4705   -0.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1217    0.9186    0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3054    0.5255   -0.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1931   -0.5053   -0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4352   -1.7915    0.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3889    0.8205    2.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6453   -1.2678    0.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7228   -2.2146   -0.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1422   -2.6440    0.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0276   -0.3461    2.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0486    1.2920    1.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860   -1.8174    2.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3667   -1.4055    1.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7400    0.1916   -2.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1059   -0.9299   -2.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4593   -1.5416   -2.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3921    2.7468   -0.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8219    2.1788   -1.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7210    2.2835   -0.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2559    1.1926   -0.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0975   -0.5108   -0.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7742    0.6901   -1.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8735    1.4366   -1.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9582    0.1341   -1.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5886   -0.1008    0.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0500   -0.7263   -0.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1341   -2.5689    0.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9152   -2.1592   -0.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7104   -1.6544    0.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  6  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  1  0  0  0
  6  8  1  0  0  0  0
  6 18  1  1  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 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
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
97897

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
46
39
33
51
52
23
6
48
43
15
40
45
25
36
44
8
42
31
19
47
35
30
41
38
10
13
14
20
3
4
34
12
50
11
16
21
2
9
37
24
29
18
49
17
32
22
28
7
27
5
26

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
13 0.66
14 0.06
2 -0.57
6 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 16 hydrophobe
1 2 acceptor
3 4 11 12 hydrophobe
7 3 4 5 6 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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>
00017E6900000027

>  <PUBCHEM_MMFF94_ENERGY>
70.045

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17632573860216598251
107287 299 17489311914232668271
11067466 332 17847061111915367963
11471102 22 17203316789364668059
12423570 1 11082757920809731770
12932764 1 17822297834084018165
13296908 3 17386003949550083329
15775835 57 17821446850591041173
15852999 172 14418124149802446129
16945 1 17702926089891581158
17844478 74 17346601880763761249
20279233 1 17060044927086871109
20645477 70 18114170896680424835
21524375 3 18119253015449307500
21730867 7 18186235134520712599
23402539 116 16443057297022311156
23557571 272 18342460292378954733
23559900 14 18341331098168639279
2748010 2 16557344821653405069
296302 2 15068340137490580765
3248919 1 18201997682077834813
58051976 378 18411980295146911279
74978 22 18262799554081094069
8030462 33 17846211116644924041
81228 2 17559396838735380649

>  <PUBCHEM_SHAPE_MULTIPOLES>
317.53
6.12
1.71
1.47
5.84
0.13
-0.22
0.58
-0.37
-0.13
0.09
-0.64
0.13
-0.34

>  <PUBCHEM_SHAPE_SELFOVERLAP>
656.255

>  <PUBCHEM_SHAPE_VOLUME>
188.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
