9100900
  -OEChem-06192423193D

 52 55  0     1  0  0  0  0  0999 V2000
    4.1633    2.0015    1.0464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3088    1.6504   -1.7317 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4468    4.1677    1.1094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1590   -0.9452    1.8114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5247    0.8321   -0.4577 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.6341    1.1462   -1.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8640    1.3559   -0.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8057    0.2575   -0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6992    0.5736   -1.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6907   -1.1519   -0.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9410    0.6632    0.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7363   -2.0324    0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8973    0.1769   -0.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1096    2.6145   -0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8068    1.9198    0.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9447   -0.2098    1.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8400   -1.5509    0.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6255   -1.7936   -1.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2753    3.0096    0.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1413    0.7358   -0.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6946   -3.4110   -0.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7331   -0.7537    0.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5945   -3.1693   -1.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6316   -3.9791   -0.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2409    0.3575    0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8326   -1.1320    1.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0865   -0.5764    1.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6377    1.1470   -3.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9298   -1.9040    2.8429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4243    2.0771   -1.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8206    0.4560   -2.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9086    1.4568   -1.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4934   -0.2534   -1.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4494    3.4337   -0.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0345    1.9995    1.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7183    1.7580    1.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9221    2.8878   -0.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8039    0.1509    1.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6339   -2.2213    1.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7341   -1.2814   -1.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5005   -4.0656    0.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7688   -1.2109    0.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7454   -3.6000   -1.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6127   -5.0460   -1.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2186    0.7906   -0.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6429   -1.8644    2.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6163    0.6569   -3.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8751    0.4456   -3.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6840    1.9907   -3.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8896   -2.0795    3.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2415   -1.5202    3.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6018   -2.8654    2.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  2 28  1  0  0  0  0
  3 19  2  0  0  0  0
  4 27  1  0  0  0  0
  4 29  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 13  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 21  2  0  0  0  0
 13 20  2  0  0  0  0
 13 22  1  0  0  0  0
 14 19  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 17  2  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 23  1  0  0  0  0
 18 40  1  0  0  0  0
 20 25  1  0  0  0  0
 21 24  1  0  0  0  0
 21 41  1  0  0  0  0
 22 26  2  0  0  0  0
 22 42  1  0  0  0  0
 23 24  2  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 27  2  0  0  0  0
 25 45  1  0  0  0  0
 26 27  1  0  0  0  0
 26 46  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9100900

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
33
27
5
16
15
11
26
34
10
29
36
4
31
24
18
22
30
2
14
38
19
23
17
21
35
8
6
39
41
9
40
12
20
37
1
28
32
42
7
25
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.23
11 0.08
13 -0.14
14 -0.14
15 0.27
16 -0.15
17 -0.15
18 -0.15
19 0.71
2 -0.36
20 0.08
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 0.08
28 0.28
29 0.28
3 -0.57
34 0.15
38 0.15
39 0.15
4 -0.36
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
5 -0.81
6 0.41
7 -0.17
8 0.03
9 0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
6 1 7 8 11 14 19 rings
6 10 12 18 21 23 24 rings
6 13 20 22 25 26 27 rings
6 8 10 11 12 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
008ADE6400000003

> <PUBCHEM_MMFF94_ENERGY>
133.8073

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.646

> <PUBCHEM_SHAPE_FINGERPRINT>
10076449 9 18270692953222888262
1100329 8 18127393752876599088
114674 6 18334862675684507706
11545043 162 17822007588757754197
11595378 159 16415206624541293395
11796584 16 17531802433529155890
12035758 1 18341317956465421682
12342043 65 18115325405448809451
12596602 18 16199566061605207766
12623949 98 17898314907307281803
12778500 126 14835856010744089822
13075007 39 18333739013244148706
13140716 1 18269549615020232334
13402501 40 18260551095609904290
13533116 47 18339935865579365107
13782708 43 18186526527394899467
14251757 17 18188207598726134947
14341114 328 16128367143199081767
14790565 3 17904481054468339468
15081414 286 18271811168689082454
15361156 5 18262512594273112773
15927050 60 17982446303233668508
17138139 8 16840466016489670543
17913733 40 18198617916367645008
19301679 30 17751378368479420075
19377110 9 17275103959993884111
1979834 28 18338526333989226474
20511986 3 17130398294991887781
21033650 10 16299804013971762045
21065201 7 17313097545315276525
21197605 99 18194125350337678259
21421861 104 17988375792330604048
21623969 137 18411138034674840962
22182313 1 18186236230396665463
23559900 14 18338507565151266024
23572383 38 18261105253902082691
3117164 225 18055370037013480737
3178227 256 18412267264099093112
3421961 26 18411422774053270438
394071 54 17989210313050437582
4015057 19 18268689668115482605
50150288 127 17129002061279920479
508706 21 17825099316713238717
5104073 3 18408046208536944953
613672 6 18195518191099010510
86090 222 18114761351119614139
9709674 26 18338510820752151677

> <PUBCHEM_SHAPE_MULTIPOLES>
568.35
13.64
4.15
1.97
15.19
0.38
-0.2
3.33
5.63
-6.42
0.13
3.74
0.24
4.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
1244.875

> <PUBCHEM_SHAPE_VOLUME>
307.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
