11100
  -OEChem-05112410233D

 22 23  0     1  0  0  0  0  0999 V2000
    1.9241   -0.8494   -0.9576 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3568    2.4397   -0.6565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2823   -0.9230   -0.6161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9578    2.3899    0.6068 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6776    1.1883   -0.6971 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5633    0.1173   -0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7020    1.2981    0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6310    0.2201    0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0619   -0.0490    1.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8809    0.0961    0.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8179   -1.2433    1.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7026   -1.6915   -0.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3292   -1.2069    0.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3211   -1.7864   -0.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4779    0.9642   -1.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9174    0.5879    1.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4082    0.8473    1.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3768   -1.7182    1.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0921   -2.5468   -0.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2692   -1.6663    0.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8161    3.0789   -1.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1948   -2.7536   -0.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  5  1  0  0  0  0
  2 21  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  2  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  2  0  0  0  0
 13 20  1  0  0  0  0
 14 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11100

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
12
33
9
57
28
51
62
46
53
41
56
25
60
47
43
61
40
13
63
14
39
17
36
42
52
54
50
37
49
10
21
59
24
45
38
44
16
26
7
3
32
27
30
23
4
19
35
55
1
20
58
5
8
29
48
6
34
31
11
22
15
18

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.28
10 -0.15
11 -0.15
12 -0.01
13 -0.15
14 -0.01
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.68
20 0.15
21 0.4
22 0.15
3 -0.28
4 -0.57
5 0.52
6 -0.04
7 0.59
8 0.05
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
5 1 6 9 11 12 rings
5 3 8 10 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00002B5C00000002

> <PUBCHEM_MMFF94_ENERGY>
10.6284

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.532

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18410858776439013417
10618630 7 18410291402184298771
12382932 28 18273209828672223667
15001771 113 18408891732445505849
15076042 46 18272093734181070345
15375462 189 18261965131723489347
16945 1 18269838622915743477
17804303 29 18058738974620688646
17990270 104 18337675316268607102
20361792 2 17967249775877495222
20559304 39 18198346354206653363
20645477 70 18190456254787789879
20871998 184 18198901409735884766
21731516 1 18259988145402911586
22445834 79 18339085998603928491
232386 152 18334860480908200766
23463225 33 18412549833759655503
23552423 10 18263087784946312005
2748010 2 17620207433721563885
528862 383 18119246405103664133
598444 67 17044867018999761782
6338986 31 18338221730787855919
7364860 26 18268996556028483316
81228 2 18266452097090559729

> <PUBCHEM_SHAPE_MULTIPOLES>
264.64
4.95
2.27
0.98
1.05
0.97
-0.1
-2.96
-0.83
-0.13
0.21
-0.4
-0.06
-0.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
573.232

> <PUBCHEM_SHAPE_VOLUME>
146.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$