146152575
  -OEChem-06142410143D

 47 49  0     1  0  0  0  0  0999 V2000
   -2.6233   -1.5774    1.7702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8254    1.1939   -1.9258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2496   -0.6248    1.5187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3829   -0.3173   -0.1922 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1669   -0.4152   -0.3095 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0163    2.4977    0.4036 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5107    2.0659    1.4545 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3573   -0.0568    1.0161 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1221    1.1780    0.1397 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4203   -1.0350    0.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3603    1.7984   -0.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0092   -0.7441    0.9631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0595    0.7051   -0.8309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1636   -0.9085   -0.7067 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4909   -0.4243   -0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4649    0.8373   -0.7949 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5827    1.1078    0.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3180    0.7890   -0.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0542   -0.6535    0.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3735   -0.0998    0.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6291    0.0461    0.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3355   -2.3982   -0.9595 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4548   -0.0272   -0.8592 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5043   -1.0507   -0.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3628   -1.8866   -0.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5828    0.2463    2.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6234    1.9546    0.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8927   -1.5228    1.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9607   -1.8451   -0.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0924    2.3229   -1.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7661    2.5569    0.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9144   -0.4141   -1.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3331   -1.0562   -0.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2941    1.2012   -1.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7922    1.7166   -0.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5560    0.3074   -1.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1692   -0.9287    0.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3010    0.2350    1.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1058    0.3793    1.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8493   -1.0551    0.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4715   -2.9678   -0.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4462   -2.8057   -1.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1994   -2.5905   -1.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2461   -0.5486   -1.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9146    0.9469   -1.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8059   -0.2513   -1.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1243   -2.6282   -0.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 13  2  0  0  0  0
  3 19  2  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 44  1  0  0  0  0
  6  7  2  0  0  0  0
  6 17  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 27  1  0  0  0  0
 10 15  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 16  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 14 19  1  0  0  0  0
 14 22  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  2  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 20  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 23  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 24  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 25  3  0  0  0  0
 25 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152575

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.57
10 0.14
11 0.14
12 0.57
13 0.57
14 0.36
15 -0.29
16 -0.29
17 0.23
18 0.09
19 0.57
2 -0.57
20 0.3
21 0.09
23 0.2
24 -0.2
25 -0.18
3 -0.57
33 0.15
34 0.15
4 -0.42
44 0.37
47 0.18
5 -0.73
6 -0.21
7 -0.21
8 0.06
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 25 hydrophobe
1 3 acceptor
1 5 donor
5 4 8 9 12 13 rings
6 8 9 10 11 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
08B61C7F00000006

> <PUBCHEM_MMFF94_ENERGY>
37.5815

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.714

> <PUBCHEM_SHAPE_FINGERPRINT>
10299344 5 16153426134941709962
10319926 262 17967530194640248720
10674148 151 17313106346499480952
12166972 35 18411422842973837520
12516196 113 8862943883486219790
12596602 18 13912322382713549792
12616971 3 16988848306546283728
12633257 1 16443067222538816357
13782708 43 18199470037552318379
13914758 101 17632301125319019560
14856354 85 16732991937561610194
14933364 13 18260269663935917524
15183329 4 18409451341610502106
15392192 104 15502382214174797433
15537594 2 14345792782001512792
15685185 35 13264408828725486054
17980427 23 18040436608008764173
200 152 8646776594725083459
20281389 69 18341330071803447688
20511986 3 14548459060068774892
21033648 29 18265042699863011808
21315759 40 16988842786911733588
23198884 109 17917710223337536285
23559900 14 17822867359643523431
23569917 315 17346605187768118518
249057 3 18059856173709714878
2838139 119 18343582923937043257
3004659 81 18272650143611151330
328311 84 18412831291530207614
3545911 37 18186801374651087242
4073 2 17749677393514996898
54076057 255 16733274517094022324
59755656 215 18260832566713452322
59755656 520 18060134358182548303

> <PUBCHEM_SHAPE_MULTIPOLES>
476.96
21.62
1.99
1.29
29.52
0.24
0.12
-0.63
-3.97
1.46
-0.02
-0.61
-0.03
2.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
992.863

> <PUBCHEM_SHAPE_VOLUME>
269.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
