70588907
  -OEChem-04252411583D

 39 40  0     0  0  0  0  0  0999 V2000
    0.7080   -2.4119    0.7593 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2309   -0.6082   -0.7589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7222    0.1600   -1.2926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7338    2.0635    0.2697 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9331   -2.8707   -0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490   -2.8521   -0.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4508   -1.4911    0.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4535   -1.7286    0.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8176   -0.3379   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9011   -0.7609    1.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1880   -2.0011   -0.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0831   -0.0656    1.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3701   -1.3058   -0.9001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0411    0.7151   -0.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0491    0.3881   -0.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6475    1.2658    0.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2413    1.5108   -1.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5395    1.4533    0.7223 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4540    2.6122    0.9826 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0479    2.8573   -0.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6542    3.4079    0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4810   -3.2484   -0.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1173   -3.5524    0.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1255   -3.8676   -0.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2994   -2.2075   -1.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9374   -1.1607    1.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5267   -1.5494    0.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316   -0.5445    2.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8915   -2.7676   -1.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3936    0.6780    1.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9281   -1.5404   -1.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3001    0.6888    1.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7653    1.0865   -2.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7446    0.9823    1.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7804    2.2348    0.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9310    3.0430    1.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4248    3.4768   -1.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5046    4.4566    0.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9911    2.7215    0.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  2  0  0  0  0
  4 18  1  0  0  0  0
  4 39  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  2  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 32  1  0  0  0  0
 17 20  2  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 21  2  0  0  0  0
 19 36  1  0  0  0  0
 20 21  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70588907

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.36
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.08
15 0.42
16 -0.15
17 -0.15
18 0.34
19 -0.15
2 -0.36
20 -0.15
21 -0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
36 0.15
37 0.15
38 0.15
39 0.4
4 -0.68
6 0.28
7 0.28
8 0.08
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor
6 14 16 17 19 20 21 rings
6 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
3

> <PUBCHEM_CONFORMER_ID>
043519EB00000001

> <PUBCHEM_MMFF94_ENERGY>
65.0192

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.531

> <PUBCHEM_SHAPE_FINGERPRINT>
11370993 70 18195803201012744576
12173636 292 18050287269182166751
12633257 1 16878494760887938096
12925494 130 18192714441577047273
13617811 41 17981866843341578407
13965767 371 18188755267249545288
14251764 30 11603635972296224784
14251764 38 18337673147579297365
14251764 75 18268443488853391369
14468879 13 18116717519775067971
14674994 50 13821476149307317484
15295992 7 18113908142996640059
15420108 30 18199448009656775530
17810953 82 18411140199612872481
17980427 23 18056167290354872970
18335252 114 18122900933210810557
19752476 56 18202284723200506832
19930381 70 18265050408975613509
20567600 299 18341330002899243944
20621476 13 18409729573196418016
20715895 44 18200029526315675177
21033648 29 17168419360283738389
21298829 104 18271242725156063096
21475661 188 18040150695692766493
21860390 5 18270687463283610366
22749437 52 18122624118041461568
23227448 37 18411136965549978055
23558518 356 18116993488557135162
3014063 31 18192431870338696980
345986 75 17027947833462941946
4409770 3 15030936534595121423
474 4 18335698364328879723
5048184 11 18193844966403375796
6328613 192 18118401994109012620
6443956 14 18337957762340495316
84936 182 18271241737350046872
9981440 41 17979063109727821122

> <PUBCHEM_SHAPE_MULTIPOLES>
408.69
9.56
4.05
1.2
10.05
0.37
-0.01
6.57
0.17
-3.85
0.03
0.13
0.19
-0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
857.534

> <PUBCHEM_SHAPE_VOLUME>
229.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$