22034852
 OpenBabel05082101323D

 31 31  0  0  0  0  0  0  0  0999 V2000
   -1.6783    0.7453    0.3089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5994   -1.2999    1.3741 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2457   -0.4048    0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3524   -1.1478   -0.7489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4413    1.1185   -0.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7378   -0.8413   -0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9096    1.5452   -0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8384    0.5366    0.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1369   -0.8077   -0.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2121   -0.5227    0.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0483    0.9621    0.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9040    0.0515   -0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9461    0.0651   -1.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3210   -0.6878    1.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1861   -2.2313   -0.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3299   -0.8581   -1.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9161    1.5325   -0.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9837    1.5861    0.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4782   -0.9244   -0.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0080   -1.6029    0.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0322    2.5326    0.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1939    1.6553   -1.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5814    0.4534    1.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8751    0.8891    0.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3871   -0.3335   -1.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -1.8882   -0.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1871    0.7870    1.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2957    2.0097    0.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5405   -0.6484    0.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5961   -0.6173   -2.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3382    0.7523   -2.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  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 10  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  2  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
22034852

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
10 0.66
11 0.42
12 -0.29
13 -0.3
2 -0.57
29 0.15
30 0.15
31 0.15
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 13 hydrophobe
1 2 acceptor
6 3 4 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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>
015039A400000037

>  <PUBCHEM_MMFF94_ENERGY>
22.9668

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11471102 20 18411136935753738580
11543360 7 17632853144311595047
11987891 27 17346873446823619660
12162725 195 18343587321592800441
124424 183 18259705584205507450
12500047 106 17385442137214739874
12932764 1 17095244739018655914
13380535 76 18412263951824927614
13675066 3 15791730802014998840
13705890 14 14261359046231628908
13922767 16 18408884036175282808
14251717 144 18272366460346205638
14325111 11 18273218581762779713
14897335 6 18272929461971064142
15775835 57 17560803242444140620
17802600 8 18412538799640772240
18186145 218 18261111842371111941
19107657 47 18187642496535272704
200 152 17846776308497297471
20201158 50 18410579465746057258
20279233 1 18260834804021921058
20281475 54 8574710187129797849
20528008 55 18260266360488706477
20645477 70 18412548687024876422
22096605 113 18059572533299171688
22485316 2 8790884068955403097
23402539 116 18201714020651690077
23402655 69 18202000984686431821
23559900 14 18334857204127780850
265663 24 18201714046289560207
3248919 1 18410020948146124864
53428517 58 18202560704787237391
57812782 119 18409729551816085405
633830 44 18336831892471907045
69090 78 18411978070396303199
83771 10 9367349231931666283

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
7.98
1.38
1.04
2.11
0.16
0.03
0.88
1.18
-0.8
-0.01
0.85
-0.18
0.06

>  <PUBCHEM_SHAPE_SELFOVERLAP>
498.461

>  <PUBCHEM_SHAPE_VOLUME>
152.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
