131751123
  -OEChem-09042103223D

 49 48  0     0  0  0  0  0  0999 V2000
   -0.2424   -4.1202   -0.2034 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2379   -1.9369    0.3796 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0659    2.3572    0.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2536    2.5078   -0.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1369    1.5968   -0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3378    3.2421    0.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4587    1.4396    0.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6592    3.3856   -0.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5390    0.6157   -0.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4139    2.0924   -0.6729 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8505    0.5336    0.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7776    1.2167    0.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8869   -0.2976   -0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5462   -0.0205    0.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9824   -1.2208   -0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5597   -1.4511    0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0009   -2.6516   -0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5416   -2.8187    0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1396   -4.4704   -0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4464    3.3524    0.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8733    1.8335    1.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0657    3.0431   -1.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6109    1.5077   -0.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7534    0.6014   -0.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3282    2.1143   -1.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5045    2.7398    1.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9716    4.2478    0.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2525    0.9772    1.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8591    2.4391    0.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4753    3.9306   -1.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3238    4.0222    0.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7328    1.0565   -1.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1552   -0.3967   -0.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3348    2.3648   -1.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8194    1.5051   -1.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6674    0.0893    1.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2471    1.5417    0.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8945    0.9886    1.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4166    1.8056    1.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5314   -1.3213   -0.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1141    0.1390   -1.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8167   -0.3440    0.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6219    0.0790    0.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6168   -2.0614   -0.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9129   -0.6199    0.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5925   -3.5217   -0.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2447   -5.5326   -0.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4781   -4.3033    0.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7442   -3.8922   -0.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2 18  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 15  2  0  0  0  0
 14 43  1  0  0  0  0
 15 16  1  0  0  0  0
 15 44  1  0  0  0  0
 16 17  2  0  0  0  0
 16 45  1  0  0  0  0
 17 18  1  0  0  0  0
 17 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
131751123

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.43
12 0.14
14 -0.29
15 -0.15
16 -0.15
17 -0.14
18 0.71
19 0.28
2 -0.57
43 0.15
44 0.15
45 0.15
46 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 13 hydrophobe
1 2 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
07DA5CD300000001

> <PUBCHEM_MMFF94_ENERGY>
13.3072

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10693767 8 17051312868070762199
11014199 57 17617095150105946602
11200772 71 18044115642656274892
11756154 5 17970633106384564466
13402501 40 18342179976773953308
14251740 79 18343305859733256552
14251757 5 18192446374996825468
14647877 51 18126008153039698726
14866123 147 18411132546134047354
14916288 52 17618225443764105541
15927050 60 18125156040228909061
16719943 64 18409165515547466986
17627616 140 18191867821169007986
17859628 97 18410013273530131945
20771845 165 17464814567581078189
238918 7 18202568376021023190
338550 245 18334019359308748188
602551 16 18411976984102244232
6138700 20 18410290359287577879
6437827 68 18410855413664288786

> <PUBCHEM_SHAPE_MULTIPOLES>
379.27
11.65
5.94
0.73
20.46
5.24
0
-2.77
0.07
-2.88
0.27
-0.01
-0.19
0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
703.084

> <PUBCHEM_SHAPE_VOLUME>
238

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$