6453284
 OpenBabel05082101313D

 27 27  0  0  0  0  0  0  0  0999 V2000
    2.5128    0.5245   -0.6005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4488    0.0339    0.1127 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4120   -2.1612    0.1065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0831    0.0677   -0.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3204   -0.0751   -0.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1440    0.6704   -0.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3407    0.8647   -0.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1337   -1.2804    0.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2696   -1.4233    0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0427   -2.0259    0.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6186    1.9174   -0.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3599    2.1364    1.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6737    0.7508    0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1287    1.7117   -0.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2927    1.6994    0.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4627    1.2515   -1.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0648   -1.7920    0.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0105   -3.0753    0.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6559    2.1967   -0.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9974    2.5351   -0.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9334    1.4290    1.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6623    3.1506    1.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3102    2.0321    1.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1840   -3.0706    0.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8433    1.1293   -0.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6734    1.5778    0.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4869    0.0669    0.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  3  9  1  0  0  0  0
  3 24  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  2  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6453284

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.36
10 -0.15
11 0.28
13 0.28
14 0.15
17 0.15
18 0.15
2 -0.56
24 0.45
3 -0.53
4 -0.14
5 0.08
6 -0.15
7 0.42
8 -0.15
9 0.08

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 3 donor
6 4 5 6 8 9 10 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>
3

>  <PUBCHEM_CONFORMER_ID>
0062782400000014

>  <PUBCHEM_MMFF94_ENERGY>
44.0094

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18261109613505021405
10980938 120 18410573989768444661
11471102 20 18336263432107054687
11543360 7 16415196840695645429
13380535 21 18335993054988492895
13380535 76 18336262452453831194
13380536 305 18337958891505716862
13922767 16 18336260128997674491
14325111 11 18408045100403161821
14897335 6 18411133675483294159
15775835 57 18413393159019878253
16945 1 18337104545269598990
18186145 218 18341899575961241765
20510252 161 17692821792648985000
20511035 2 18261405480484773598
20645477 70 18338514128452053967
20671657 1 18341894086718457954
21501502 16 18338228374917925727
21524375 3 18411980303578551246
21639500 275 18339910563631826613
25 1 18412828014148407468
2748010 2 18262811764298849655
449060 62 18410862070426079117
5104073 3 18335425634828497289
53812653 166 18411420652313182392
6333272 397 18265053720342878497
7364860 26 18341894056801600766
81228 2 17615401901850862442

>  <PUBCHEM_SHAPE_MULTIPOLES>
249.93
5.76
2.35
0.78
6.67
0.51
0.1
-3.09
0.22
-1.97
0.43
-0.33
-0.24
0.29

>  <PUBCHEM_SHAPE_SELFOVERLAP>
508.951

>  <PUBCHEM_SHAPE_VOLUME>
146.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
