6440731
 OpenBabel05082101313D

 37 37  0  0  1  0  0  0  0  0999 V2000
    1.6993   -1.1340   -0.4439 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2342    0.4317    0.4194 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0451    1.5427   -0.0786 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6281   -0.8586    0.6094 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3942   -0.7510   -0.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0714    0.5906   -0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2690    0.0025    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6062   -1.7183   -0.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2630    0.9681    0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8753   -0.7799    1.9329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9406   -1.3407   -0.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9780    0.5051   -0.7904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6606    0.3960    0.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0766   -0.5359   -0.7577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7367   -0.3300   -0.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6252    2.8923    0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1514    0.1194   -0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3627   -1.6661    0.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3544   -2.7661   -0.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5727    1.9983    0.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2203   -1.6424    2.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3077    0.1418    2.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6098   -0.7781    2.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6876   -2.1288   -0.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3286    0.3864   -1.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4172    1.5065   -0.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8311    1.3694    0.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8245   -0.3116   -1.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5772   -0.5661    0.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6975   -1.5388   -0.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6222   -1.2957   -0.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1437    3.0309    1.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0020    3.2434   -0.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5282    3.5118    0.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6445    0.1788   -1.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6977   -0.5987    0.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2186    1.1021    0.4263 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  4  1  0  0  0  0
  2 12  1  0  0  0  0
  3  6  1  0  0  0  0
  3 16  1  0  0  0  0
  4 10  1  0  0  0  0
  4 18  1  1  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  2  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  2  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 17  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6440731

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.36
11 -0.15
12 0.28
13 -0.18
15 -0.29
16 0.28
17 0.14
19 0.15
2 -0.56
20 0.15
24 0.15
27 0.15
3 -0.36
31 0.15
4 0.56
5 0.08
6 0.08
7 0.03
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 17 hydrophobe
1 2 acceptor
1 3 acceptor
6 5 6 7 8 9 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0062471B00000029

>  <PUBCHEM_MMFF94_ENERGY>
69.8508

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.434

>  <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18412257368024775512
12011746 2 18412265025561093807
12236239 1 17967816037709657206
12251169 10 18410290337448861419
12644460 14 18260269659387762529
13140716 1 18194954360550115105
13221675 6 18408603686305871930
13760787 19 17676206896474811051
13862211 1 18412823573162824951
14115302 16 17822302317702873230
14911166 2 18412266146610894111
14993402 34 18411983563358515023
15048467 5 16732987530661030743
15099037 51 18411984676124264645
15196674 1 18340206417831762654
15375462 189 18040987440936406954
15536298 74 18200310060335793424
1601671 61 18340770355939145165
16945 1 18339345431481395886
18222031 100 18271795826949356207
20671657 1 18193562387841914989
21054139 6 10737581569776592329
21267235 1 18411991247055150599
21285901 2 17916318155717426868
21501502 16 18196082481487974959
23402539 116 18202560661731946327
23402655 69 18342732976184864373
23419403 2 15970667639227373325
23559900 14 17917708054299917728
2748010 2 17981604862688524879
34934 24 18337949099301626052
4340502 62 16588029017319677619
474 4 17313958540339954748
4990 188 17346605157517872598
537710 114 18407762534119909020
7364860 26 18199465656791061072
7832392 63 18269268135452979758
9999458 23 17822292443583687292

>  <PUBCHEM_SHAPE_MULTIPOLES>
332.24
9.72
1.83
0.97
7.23
1.15
-0.39
-0.69
1.55
-0.54
-0.03
-0.84
-0.22
-0.25

>  <PUBCHEM_SHAPE_SELFOVERLAP>
673.867

>  <PUBCHEM_SHAPE_VOLUME>
194.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
