16701
 OpenBabel05082101303D

 26 26  0  0  0  0  0  0  0  0999 V2000
   -2.9043    1.4108   -0.1768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0746   -0.7318   -0.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3707   -0.4339    0.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5796   -0.9305   -0.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0988   -0.1619    0.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2807    0.2480   -0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9993   -1.2156    0.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5264    1.1375    0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3588   -0.9642    0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8859    1.3889   -0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4615   -0.0853    0.8362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8021    0.3380   -0.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6448   -1.6296   -1.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9012    0.0941   -1.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4990   -1.2811    1.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8175    0.4266    0.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0537   -1.1042   -1.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7485   -1.8205   -0.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6637   -2.2335    0.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8203    1.9622   -0.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0722   -1.7823    0.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2313    2.4027   -0.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9386    0.8370    1.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1245   -0.6567    1.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1901   -0.6634    0.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8606    0.5337   -0.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  2  0  0  0  0
  8 20  1  0  0  0  0
  9 12  2  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
16701

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 -0.15
11 0.06
12 -0.15
19 0.15
20 0.15
21 0.15
22 0.15
26 0.15
3 0.14
4 0.06
5 -0.14
6 0.45
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
6 5 7 8 9 10 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
0000413D00000005

>  <PUBCHEM_MMFF94_ENERGY>
21.5143

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10922523 26 18271523100441271638
10980938 120 18410008836480807342
11031198 65 18260835920776676094
11062470 55 13830130589732923819
11471102 20 18335414669180858342
11715629 250 18338506525674234972
12932764 1 17846209007615443707
14144814 61 18412539916273876683
14325111 11 18410290324073349111
15442244 35 18195807367051692634
15775835 57 18271810150501900897
17844478 74 17603863386347638637
18186145 218 18333726922990247310
190213 19 17821445759616522607
19422 9 18342735260327042767
20233049 118 17417809530585296520
20279233 1 16081077182658891643
20645477 70 18263068951351753967
20711983 171 18060136561394743103
21652331 79 18409730677298353781
22169311 21 10663814165925720861
23402539 116 16343981377848362529
23402655 69 18411134714633485684
42 15 18333734606723526619
74978 22 16916496072982031835
77779 3 18409450293179694995

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.09
7.97
1.36
0.81
4.05
0.21
0.02
0.79
-0.79
-0.53
0.07
0.4
-0.1
-0.31

>  <PUBCHEM_SHAPE_SELFOVERLAP>
484.528

>  <PUBCHEM_SHAPE_VOLUME>
141.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
