70623316
  -OEChem-04252406473D

 47 47  0     0  0  0  0  0  0999 V2000
    1.5914    1.4544    0.9679 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0329    0.3509   -0.5787 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7977   -1.9994    0.0154 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1036    0.5506   -2.2793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8281    0.3211   -0.1085 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3139   -0.9888    2.0309 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7438    0.3775    0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7270    0.4620   -1.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7444    0.4258   -0.8447 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5843   -0.9287    0.8376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7685    2.7518    0.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1448    0.2733    0.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6465    0.5020   -1.9059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2147    0.3146    0.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4890    0.3554   -0.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0188    0.4668   -1.6586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5869    0.2794    0.7112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5763    3.7851    1.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4215    0.2541   -0.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6878   -3.2840    0.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9501   -4.3558   -0.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2626   -0.4138    1.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6525   -0.9543    0.7746 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0341    2.9325   -0.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7723    2.8525   -0.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0993   -0.6404    0.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1556    1.1350    0.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3058    0.5891   -2.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5768    0.3052    1.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7170    0.5262   -2.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9127    0.2303    1.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7033    4.7974    1.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2957    3.6284    2.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5771    3.6997    1.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2990    0.1948    0.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4988    1.1558   -1.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4298   -0.6010   -1.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230   -3.3631    1.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6795   -3.4056    1.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2337   -4.2778   -1.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9483   -4.2358   -0.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8741   -5.3536    0.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6097   -1.2712    1.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2808    0.2517    1.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3497   -0.1376    0.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6533   -1.6113   -0.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0223   -1.5158    1.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  3 10  1  0  0  0  0
  3 20  1  0  0  0  0
  4  8  2  0  0  0  0
  5 15  1  0  0  0  0
  5 22  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 11 18  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 19  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 16  1  0  0  0  0
 13 28  1  0  0  0  0
 14 17  2  0  0  0  0
 14 29  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 21  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 23  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70623316

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.56
10 0.66
11 0.28
12 0.28
13 -0.15
14 -0.15
15 0.08
16 -0.15
17 -0.15
2 -0.56
20 0.28
22 0.28
28 0.15
29 0.15
3 -0.43
30 0.15
31 0.15
4 -0.57
5 -0.36
6 -0.57
7 0.68
8 0.42
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
6 9 13 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
0435A05400000001

> <PUBCHEM_MMFF94_ENERGY>
57.2464

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.504

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18260822713720858537
11421498 54 18339648845372958200
12035758 1 18263907991036332584
12236239 1 17418094351278571089
13140716 1 18197490933817495257
13464513 79 17603588546952838718
13533116 47 18410295784026757123
13583140 156 18412536601387591949
13911882 115 18041290897746032195
13911987 19 18264512696740601708
14863182 85 18261684704972532766
15142526 21 17769086088579894913
16945 1 18268404924251674572
20600515 1 16669888543145260914
21521721 280 18336272340064788552
22224240 67 18335701688912998794
23419403 2 16021899152112671056
23557571 272 17458340836885048005
23558518 356 17695612331980615870
23559900 14 17168427181409050493
31174 14 18410006624746775169
474 4 18056746844113790528
59755656 215 18113904861752518827
6442390 28 18050288364556939899
8988823 20 18412256269014262197
9981440 41 16263446815765123280
9999458 23 18341613766977472540

> <PUBCHEM_SHAPE_MULTIPOLES>
438.11
9.94
3.43
1.65
13.75
2.3
-0.46
1.44
1.78
-4.55
1.3
0.36
-0.41
0.78

> <PUBCHEM_SHAPE_SELFOVERLAP>
884.746

> <PUBCHEM_SHAPE_VOLUME>
255.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$