65157
  -OEChem-07012622323D

 81 84  0     1  0  0  0  0  0999 V2000
   -0.9039    3.9708    0.0486 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2310   -4.0717   -1.3795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0649    3.6930   -2.2379 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1748    2.0946    0.5887 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6714    2.0852    0.2518 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7082    0.7048    0.9496 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4837   -0.2507   -0.2648 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0411   -1.7045   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4681    1.2041   -0.9870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0120   -0.2186   -0.7637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4586    3.5923    0.0127 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3052    3.2281    1.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1974    0.7540    1.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2691    4.2669    1.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4786   -1.6171    0.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2453    1.5867    1.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7309   -0.6353    1.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0169   -2.4795   -1.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1927   -2.4765    1.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596   -3.7451   -1.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4941   -2.3690    0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2753   -3.4297   -0.9489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5591    3.9809   -1.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9977    4.3978   -0.9756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7774    3.4307   -0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8619    2.0252   -0.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6966    1.0527    0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8426   -0.3307   -0.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6576   -1.2687    0.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8108   -2.6800   -0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5985   -3.6719    0.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6697   -5.0766    0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3825   -6.0423    1.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7299    2.4236   -0.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1660    0.3270    1.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0812    0.1703   -1.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9855    1.6419   -1.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5911    1.1432   -1.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9279   -0.7571   -1.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3602   -0.7408   -0.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9194    3.8981   -0.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3143    3.6523    1.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0743    2.8873    2.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7746    1.1877    0.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3529    1.4024    2.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7629    5.1687    0.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6315    4.5817    1.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1792    2.2176    2.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2944    1.5856    1.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0104    0.5670    1.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2520   -1.0077    2.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8014   -0.5553    1.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3921   -1.8284   -2.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9898   -2.7488   -1.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1970   -2.7129    0.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6612   -3.4290    1.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0562   -1.9125    1.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8728   -4.1739   -2.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4574   -4.4982   -0.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5014   -2.2698    0.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0091    5.4070   -0.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4641    4.4648   -1.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7908    3.8251    0.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3184    3.3720    0.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8581    1.6072   -0.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3011    2.0944   -1.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2335    0.9499    1.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6939    1.4809    0.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8486   -0.7602   -0.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3302   -0.2362   -1.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1782   -1.3389    1.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6544   -0.8409    0.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2943   -2.6084   -1.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8094   -3.0920   -0.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1303   -3.7250    1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6147   -3.2874    0.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1950   -5.0433   -0.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6575   -5.4490   -0.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8575   -6.1226    1.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4078   -5.7128    1.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4260   -7.0399    0.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 23  1  0  0  0  0
  2 22  2  0  0  0  0
  3 23  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 34  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 35  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 36  1  0  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 14  1  0  0  0  0
 11 41  1  0  0  0  0
 12 14  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 17  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 17  1  0  0  0  0
 15 21  2  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 18 20  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 20 22  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 21 22  1  0  0  0  0
 21 60  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 25 26  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 26 27  1  0  0  0  0
 26 65  1  0  0  0  0
 26 66  1  0  0  0  0
 27 28  1  0  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
 28 29  1  0  0  0  0
 28 69  1  0  0  0  0
 28 70  1  0  0  0  0
 29 30  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
 30 31  1  0  0  0  0
 30 73  1  0  0  0  0
 30 74  1  0  0  0  0
 31 32  1  0  0  0  0
 31 75  1  0  0  0  0
 31 76  1  0  0  0  0
 32 33  1  0  0  0  0
 32 77  1  0  0  0  0
 32 78  1  0  0  0  0
 33 79  1  0  0  0  0
 33 80  1  0  0  0  0
 33 81  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65157

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
75
27
57
73
69
49
14
68
16
33
41
62
12
31
40
48
29
37
63
64
47
55
71
3
67
74
20
7
25
61
28
53
60
13
2
8
58
34
52
77
51
59
21
17
46
72
10
9
22
11
65
43
76
36
38
4
45
70
15
35
42
54
50
24
23
56
5
32
66
26
44
39
30
6
18
19

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.43
11 0.28
15 -0.28
17 0.14
2 -0.57
20 0.06
21 -0.14
22 0.49
23 0.66
24 0.06
3 -0.57
60 0.15
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 33 hydrophobe
5 4 5 11 12 14 rings
6 4 5 6 7 9 10 rings
6 6 7 8 13 15 17 rings
6 8 15 18 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0000FE8500000001

> <PUBCHEM_MMFF94_ENERGY>
68.4594

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.618

> <PUBCHEM_SHAPE_FINGERPRINT>
10190108 129 18053100906637386516
11285246 1 18260269633992356179
117089 54 18337675338577413139
12623949 98 18268151027497426317
12717326 120 18337382726967126770
12717326 150 18054214712993017047
12841400 136 18263921202504005543
13165053 68 18409739448476173870
13553639 21 17830459736937715395
1361 87 18124588687279732557
13989917 61 17686621651672145179
14400156 147 18269855205911360268
15264996 154 17975425916631369263
17138139 8 17896320220977805666
17492 89 18339642347651519321
18608769 82 18196368122836033730
19301676 85 18339345406988667567
21196832 93 18197220244279281166
229767 8 18410579509055231923
23559900 14 17908694039217616024
23569914 2 12469780852422776342
3886686 26 18340495487519038601
4144715 1 18341328899356666137
4408954 87 17335611394339927593
484989 97 18127976300734501030
49967989 163 18051706446773383326
57676310 184 18269287767517394927
6201320 221 17622990710845247207
6441014 3 18410576159086372339

> <PUBCHEM_SHAPE_MULTIPOLES>
661.52
16.39
9.14
1.5
26.6
2.73
-0.11
32.84
2.04
9.75
-1.15
-1.14
-0.28
5.64

> <PUBCHEM_SHAPE_SELFOVERLAP>
1358.059

> <PUBCHEM_SHAPE_VOLUME>
378.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
