41270
  -OEChem-10091913043D

 42 42  0     0  0  0  0  0  0999 V2000
   -1.5875   -1.9463    0.8561 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2239   -1.8386    0.4801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6018   -1.6613   -1.1964 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359   -1.6666   -1.1618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5750    3.5653    0.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6474    3.0396   -0.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6164    2.5120    0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031    2.0743    0.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2213    1.7766   -0.5940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7274    1.6133   -0.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4658    0.9554   -0.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7027    0.7434    0.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1923   -0.2406    0.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0915   -0.4936    0.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4362   -1.3450   -0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3970   -1.3919   -0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8276   -3.0766    0.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3948   -2.6193   -0.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0638    4.3273   -0.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2377    4.0798    1.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2631    3.9009   -0.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3348    2.5592   -1.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4172    3.0236    1.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1722    1.7961    1.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9021    1.2042    0.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8261    2.5664    1.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4705    1.1268   -1.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5136    2.5137   -1.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2774    2.4911   -0.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3962    1.0698   -1.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9348    0.6099   -1.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1961    1.6115    0.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1649    1.3575    1.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5147    0.4333   -0.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1421   -0.6716    1.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6449    0.0768    1.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3845   -0.1858    1.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8718   -1.0842    1.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4638   -3.7346   -0.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5184   -3.6310    1.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9557   -3.4909   -0.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1041   -1.9935   -1.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 17  1  0  0  0  0
  2 16  1  0  0  0  0
  2 18  1  0  0  0  0
  3 15  2  0  0  0  0
  4 16  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 17 18  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
41270

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
13 0.06
14 0.06
15 0.66
16 0.66
17 0.28
18 0.28
2 -0.43
3 -0.57
4 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 3 acceptor
1 4 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000A13600000001

> <PUBCHEM_MMFF94_ENERGY>
13.0608

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18410289173254404327
10616163 171 18410296908348410812
10759866 29 17967537883001096596
10967382 1 18410293631224683721
12038231 1 17977947886587475072
12156800 1 15252226649697329665
12539773 59 17558846215253169379
12553582 1 18338520866517477097
12596599 1 17702109066747237853
13122387 1 18050004385366538024
13140716 1 18337670819427279489
14178342 30 17618771467309897272
1420 336 18409731742122818905
14251705 54 18336831982323621313
14251745 187 18342165631831163264
14765038 42 18054817201302171352
17093844 170 18266449919668812696
19930381 70 18409728431225422475
20621476 13 18048304549190908221
23227448 37 18411980287011086087
2334 1 18410009961472186000
238 59 17832382687782910701
59345606 82 17761774361465233712
5939293 188 18050849119919287784

> <PUBCHEM_SHAPE_MULTIPOLES>
346.95
5.9
4.69
0.94
0.9
1.04
-0.06
-0.15
0.01
-0.68
-0.09
0.03
-0.16
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
667.614

> <PUBCHEM_SHAPE_VOLUME>
208.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$