21953885
  -OEChem-05102407483D

 36 36  0     0  0  0  0  0  0999 V2000
   -1.4742   -1.2521    0.5294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3022    0.6287   -0.8993 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3656    0.8249    1.4644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8464   -0.7035   -0.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6424   -0.6920   -0.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1747    0.0721    0.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4855   -1.4566   -1.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5502    0.0712    0.8996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7830   -1.7377    0.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0389    1.0505   -2.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8610   -1.4572   -0.9453 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3932   -0.6933    0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6041    2.2307    1.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3738   -2.2973    1.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5536    2.4626   -2.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7045    2.9489    1.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0730   -1.3504   -1.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0868   -2.0569   -1.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9788    0.6546    1.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7372   -2.5278   -0.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4113   -0.9217   -0.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5468    0.3830   -2.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0369    1.0294   -2.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5175   -2.0527   -1.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4640   -0.6953    0.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3150    2.4582    2.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0240    2.5740    0.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3832   -2.6814    1.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4164   -1.5253    2.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7491   -3.1071    1.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6268    2.5124   -2.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3780    2.8153   -3.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0591    3.1450   -1.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5547    4.0316    1.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1466    2.6218    2.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4324    2.7208    0.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  7 11  1  0  0  0  0
  7 18  1  0  0  0  0
  8 12  1  0  0  0  0
  8 19  1  0  0  0  0
  9 14  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 15  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  2  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 16  1  0  0  0  0
 13 26  1  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 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21953885

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.56
10 0.28
11 -0.15
12 -0.15
13 0.28
18 0.15
19 0.15
2 -0.56
24 0.15
25 0.15
3 -0.36
4 0.7
5 -0.14
6 0.08
7 -0.15
8 -0.15
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 3 acceptor
6 5 6 7 8 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
014EFD5D00000001

> <PUBCHEM_MMFF94_ENERGY>
37.8619

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.338

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 15578342928478284938
14617773 55 15936404511933019886
14817 1 11936535386567258237
15501101 241 18196377141592466427
16945 1 17968367949169911990
18721546 61 17055819348760389228
19765921 60 17617065055032772461
20379382 53 17913204553134898705
20600515 1 18118145738172435511
20645476 183 17191545237784211310
21061003 4 18131348652434358938
23352939 185 18044400398338938404
23419403 2 18267571567436582873
23526113 38 18197472100480854254
23557571 272 17968087651235604798
2748010 2 17986927796047304960
5845 1 10923493703853695347
6442390 28 17827638042049300005
81228 2 17968365784975763495
9999458 23 17409383101208815201

> <PUBCHEM_SHAPE_MULTIPOLES>
311.66
4.38
3.02
2.24
0.69
1.71
-0.8
-3.54
0.65
-2.31
0.79
-1.18
1.71
2.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
618.808

> <PUBCHEM_SHAPE_VOLUME>
185.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$