71197210
  -OEChem-04252421053D

 31 31  0     0  0  0  0  0  0999 V2000
    0.8018    2.1934    0.1032 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4712   -1.1702    0.4528 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0245   -0.5762   -1.2427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0239    0.0053    0.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3575   -0.4965    0.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0889   -0.8940    0.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4968   -1.4573    0.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2276    1.3025    0.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3272   -0.4375    1.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5610    0.8007   -0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4961    1.7003   -0.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6390   -2.2616   -0.9817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2838   -0.7243   -0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5040    3.4976   -0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4783   -1.4820   -0.5151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9329   -1.9074    1.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4320   -0.9186    0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3679   -2.1449    1.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7703    0.3329    1.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2420   -1.3496    1.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5448    1.1211   -0.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7295    2.6897   -0.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8145   -1.6051   -1.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4834   -2.9537   -0.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7361   -2.8475   -1.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358    4.0721   -0.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2099    4.0211    0.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1794    3.4686   -1.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3691   -1.8232    0.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7360   -0.5901   -1.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1345   -2.2853   -1.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 14  1  0  0  0  0
  2 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3 13  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6 16  1  0  0  0  0
  7 12  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  2  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71197210

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
73
61
21
62
10
67
59
71
60
9
36
45
48
56
46
20
65
22
74
37
19
70
54
4
41
55
63
51
69
72
75
25
8
18
66
23
68
64
50
34
39
28
49
53
47
43
7
30
26
13
32
12
27
16
33
42
15
57
44
52
17
3
2
5
35
24
40
6
38
11
58
31
29
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.36
10 -0.15
11 -0.15
13 0.66
14 0.28
15 0.28
16 0.15
2 -0.43
21 0.15
22 0.15
3 -0.57
4 -0.14
5 -0.14
6 -0.15
7 0.14
8 0.08
9 0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 12 hydrophobe
1 3 acceptor
6 4 5 6 8 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
043E621A00000001

> <PUBCHEM_MMFF94_ENERGY>
39.7604

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17834115629440330989
10989021 7 18338237166937098073
11206711 2 18041267812528502335
11578080 2 16953059168539108236
11769659 78 18130504244900471251
12138202 78 18192147316223563961
12553582 1 18335134293721648259
13380535 76 17613709740729082105
14178000 29 18342455988615885343
14790565 3 17977671900669639893
14911166 2 18263352612978092493
16945 1 18192419780274556793
17134986 127 16605195366152864540
19141452 34 18131635573862416223
20645477 70 18048583005423184487
20671657 53 18410009978989658863
20871998 22 18339639048583873145
20871999 31 18334009454607910767
21041028 32 18265073430222081073
21061003 4 16916778540323015586
21339142 36 18336260146024673516
21452121 199 18270105954676015849
21501502 16 18339651143391438353
21524375 3 17033323263937415528
22112679 90 18266482956340891184
22213442 358 18411980273424109296
23114952 82 17897993875365101997
23382010 3 16878229778232385290
23402539 116 18336543829105398910
23419403 2 17986644104472071201
23532345 42 18341039796617777442
23557571 272 18270967825974177110
23559900 14 18195519291354190194
2748010 2 18263909055766098265
3071541 250 18336271253047529625
7364860 26 18196371648255487473
81228 2 18194977231309345928
81539 233 17684923996389835237

> <PUBCHEM_SHAPE_MULTIPOLES>
291.09
6.26
2.95
0.95
2.69
2.73
-0.05
-6.12
-1.35
-0.12
-0.69
0.07
-0.27
-0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
593.115

> <PUBCHEM_SHAPE_VOLUME>
170.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$