263034
 OpenBabel05082101313D

 23 24  0  0  0  0  0  0  0  0999 V2000
   -0.0110   -0.3457    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4919   -0.7866    0.4787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4900   -0.7863   -0.4796 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1743   -1.1441   -0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1741   -1.1559    0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3647   -0.2843   -0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3855   -0.2717    0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5998    0.9707   -0.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5891    0.9656    0.6023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9588    1.2578   -0.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9466    1.2598    0.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4575    0.1579    0.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4507    0.1629   -0.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1514   -1.7793   -0.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2067   -1.7876    0.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1593   -1.7878    0.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2143   -1.7944   -0.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8847    1.6027   -1.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8705    1.5930    1.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5064    2.1541   -0.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4898    2.1586    0.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4260   -0.0953    0.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4206   -0.0850   -0.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  2  0  0  0  0
 10 20  1  0  0  0  0
 11 13  2  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
263034

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.56
10 -0.15
11 -0.15
12 -0.01
13 -0.01
18 0.15
19 0.15
2 -0.28
20 0.15
21 0.15
22 0.15
23 0.15
3 -0.28
4 0.46
5 0.46
6 -0.04
7 -0.04
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 acceptor
5 2 6 8 10 12 rings
5 3 7 9 11 13 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>
0004037A00000008

>  <PUBCHEM_MMFF94_ENERGY>
10.1176

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

>  <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18334009467941328965
114248 4 15770053947273792548
12162725 195 18410577283686366945
124424 183 13479131311424246479
13675066 3 15647051564326381198
14252887 29 12757145758514893168
14415576 193 18341616992687673022
14897335 6 18411981360082886494
15477762 27 11024109854620010354
17802600 8 18410568491888753764
18186145 218 18113901537415936206
19107657 47 17603579725079534684
20300324 65 17988640813830688669
20645477 70 15769508547121161574
212847 35 18410011035720581192
21652331 79 18334858311833899045
23048698 100 18186238420344663552
23402539 116 18202274810104439636
23402655 69 18272933803908817212
351380 180 18334572438636363512
3545911 37 18411142432668513486
42 15 16805602551493242106
474 4 18041001777621604108
4921388 177 15267050489323545237
548570 60 18410572889940299264
94968 8 10231755587407996524

>  <PUBCHEM_SHAPE_MULTIPOLES>
249.93
10.13
1.32
0.72
0.07
0.11
0
2.78
0
0
0
0
0.06
-0.59

>  <PUBCHEM_SHAPE_SELFOVERLAP>
530.925

>  <PUBCHEM_SHAPE_VOLUME>
142.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
