70566930
  -OEChem-04162412513D

 44 44  0     1  0  0  0  0  0999 V2000
    4.0331    1.0375   -1.3141 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5819   -1.3426   -0.7265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1332    1.0395    0.1146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5978   -1.0728    0.9028 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9199    0.3058   -0.0964 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2895   -0.2985    0.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3803    0.7716    0.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8645   -0.7943   -0.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7292    0.1496    0.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4910   -0.2535   -0.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8062    1.2104    0.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7326   -1.0761   -0.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5470   -2.0736    0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2563    0.1923   -0.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4088   -0.5342    0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8850   -1.8027    0.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5945    0.4631   -0.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8035   -0.2514    0.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4845    1.4404    0.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6524    2.8893   -0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6186    1.0094    0.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5840   -1.0032   -0.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2209   -0.8647    1.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4793    1.3201   -0.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0923    1.4991    1.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7838   -1.3705    0.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1742   -1.5094   -1.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6399   -0.4151    1.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0340   -0.5587   -0.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5364    0.2566   -1.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1874    0.4614    0.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5463    1.9154    1.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9434    1.7748   -0.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7620    0.7438    1.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2863    0.4135   -2.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1440   -3.0632    0.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6639    0.9878   -1.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5020   -2.5939    0.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9608    1.4627   -0.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1649    0.8101   -0.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7059    1.3248    1.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9638    3.5288    0.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4152    3.0225   -1.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6762    3.2294    0.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 35  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4 18  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 36  1  0  0  0  0
 14 17  2  0  0  0  0
 14 37  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 19 20  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70566930

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.68
10 0.28
12 0.08
13 -0.15
14 -0.15
15 0.09
16 -0.15
17 -0.15
18 0.63
19 0.28
2 -0.36
3 -0.43
35 0.4
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.57
5 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 11 hydrophobe
1 2 acceptor
1 4 acceptor
6 12 13 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0434C41200000001

> <PUBCHEM_MMFF94_ENERGY>
43.0746

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18335138713574655282
10411042 1 17907015429055608679
106641 1 18335707169755641923
10968037 39 11024112053031479014
11315181 36 18114740546228881622
117890 112 18411704257767530903
11963148 33 8718543878744518840
125118 31 18411419536302687192
13288520 33 8358260341487667967
13668630 136 10881397626185503384
13673619 4 12468639430429895502
13685833 64 12540697020409842830
14123256 10 11024112053606264558
14123256 34 11169917177599489004
14251764 18 18186801418086186878
14598715 104 18201988919944209696
14729087 3 18273494567866355208
14849402 71 17604716724327278276
15461852 350 17632008745014071942
15716309 27 16515678966854371442
17093844 174 18341611542321491915
1768 4 18130516245719774009
1818759 1 14129053678880982824
18335252 114 15985101925858223496
18335252 98 15123512557520986895
18643901 69 9367344851613793761
18681886 176 9727630597279503334
20281389 69 18412547612828839016
20554085 129 17417797423600802170
21130990 3 10014994592966818189
21150785 3 14620790500973575445
22288116 15 15913033353324783077
23035841 295 15068337930526334658
23402539 116 18411980265509583751
23424782 7 8358249342345312046
23559900 14 18193582002736133895
246663 6 13912321270833432824
2838139 119 18272083924702645693
300161 21 17988924470303068166
465052 167 11674886584501034474
5104073 3 17604718909721248080
5283384 27 17703788111350418532
636775 72 18343300353417053633
9995097 26 8286192877830905552
999808 66 11602544212767575041

> <PUBCHEM_SHAPE_MULTIPOLES>
388.11
23.15
1.99
0.89
30.96
0.58
-0.06
15.53
7.57
-3.85
0.1
0.45
0.04
0.66

> <PUBCHEM_SHAPE_SELFOVERLAP>
771.772

> <PUBCHEM_SHAPE_VOLUME>
231.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$