172501
 OpenBabel05082101313D

 36 35  0  0  1  0  0  0  0  0999 V2000
    3.0875   -0.6734    1.2113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8323   -0.6669    0.1230 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8778    0.4720    0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5508   -0.1543    0.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3341    0.0540   -0.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1695    0.8735   -0.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5565    1.3500    0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7660   -1.3371   -1.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6085    0.2531    0.2568 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8634   -0.9628    0.7940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2337    1.2940   -0.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9346   -0.5022   -1.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1459   -1.4172    0.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5860    1.2052   -0.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8514    1.0036    1.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4826    0.2581    1.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1406   -1.0694    0.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3915   -0.3924   -1.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5261    1.7574   -0.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2452    0.4643   -1.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9276    2.0865   -0.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4355    1.8792    1.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0707   -2.0423   -1.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6477   -0.6100   -2.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6769   -1.9107   -1.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5211    0.6944    0.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7562   -0.5951    1.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3349   -1.9173    0.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9251   -1.1683    0.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2661    1.0249   -0.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2378    1.7864    0.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8918    2.0206   -0.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0717   -1.0682   -1.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7263   -1.2363   -0.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2735    0.1787   -1.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7647   -1.3560    1.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 36  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  1  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  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 12  1  0  0  0  0
  9 26  1  1  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
172501

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
24
58
62
34
59
26
6
13
51
15
32
38
35
20
57
42
10
49
9
55
47
17
5
61
41
18
52
60
25
50
8
3
29
22
31
39
19
40
11
30
45
46
36
23
4
27
37
33
43
56
21
2
53
28
7
12
54
14
16
48
44

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
36 0.4
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 8 hydrophobe
3 2 3 5 hydrophobe
3 4 6 7 hydrophobe
3 5 10 11 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
0002A1D50000003A

>  <PUBCHEM_MMFF94_ENERGY>
20.2391

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.917

>  <PUBCHEM_SHAPE_FINGERPRINT>
10751810 167 18260838093803280964
11062470 55 12751243609613123401
12032990 46 18410863178332124777
12500047 106 17345744313333969286
12616999 72 17313109648770428634
12932764 1 18187914114836170284
13675066 3 18343299292543319536
14144814 61 18333728018064346672
14325111 11 18334857246744968825
17834072 33 16443356424066844351
17834072 8 18271810081582010004
18186145 218 18333446555888278077
18511873 20 18413385449516613076
190213 19 18272089404737829169
1986462 14 18186803591028278815
200 152 9943811088252811324
20281407 28 8286202751507031821
20281475 54 16081083792328535627
20645477 56 18131061692821432008
20645477 70 17417820526012960246
20711985 327 15285362829677491975
20828058 21 18261115183555104831
23402539 116 15769777922737350281
25610 137 11025798690983540310
42 15 18040713662519881000
42627469 27 17346606283020804355
522135 26 17748826298152156152
5374978 207 11025787726042719100
633830 44 18408885135417781639
6430166 295 18410851032228175037
69090 78 17274818064683319359

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.09
8.48
1.32
1.03
0.92
0.08
0.01
0.81
-0.21
0.37
0.21
-0.3
-0.3
0.34

>  <PUBCHEM_SHAPE_SELFOVERLAP>
437.415

>  <PUBCHEM_SHAPE_VOLUME>
155.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
