3033877
  -OEChem-10091914283D

 37 36  0     1  0  0  0  0  0999 V2000
   -2.0565    0.1099   -0.1833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3916    1.4220    0.7212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8998   -1.8284    0.2915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8481    0.6071   -0.2741 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8196    0.4281   -0.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1265   -0.3458    0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6048   -0.4975    0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3419    0.5706   -0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2840    0.2430   -0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6480   -0.2085    0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9300   -0.6407   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8587    0.6926   -0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4613    0.3690   -0.2430 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2956   -0.5854   -0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8006   -0.3360   -0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7514    1.2234    0.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8140    0.9112   -1.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1400   -0.8147    1.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1819   -1.1531   -0.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6846   -1.3088   -0.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6056   -0.9724    1.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3160    1.0533   -1.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2985    1.3679    0.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2535    0.6570   -1.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2113    1.0661    0.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6910   -0.6733    1.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6881   -1.0170   -0.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8661    1.4958    0.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8628    1.1462   -1.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7816    0.1154    0.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3884    0.8464   -1.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3441   -1.4172   -0.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3286   -0.9798    1.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9140   -1.1459   -0.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9099   -0.7401    0.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4463    1.0232    1.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6872    0.1288   -0.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 13  1  0  0  0  0
  2 36  1  0  0  0  0
  3 11  2  0  0  0  0
  4 15  1  0  0  0  0
  4 37  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3033877

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
43
2
41
11
31
32
13
17
12
42
27
7
9
40
26
48
3
33
29
14
4
39
22
5
19
25
36
44
45
46
24
8
23
15
10
20
34
49
38
35
37
47
30
28
16
6
21
18

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
11 0.66
13 0.28
14 0.28
15 0.28
2 -0.68
3 -0.57
36 0.4
37 0.4
4 -0.68
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 12 hydrophobe
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 4 donor
3 5 7 9 hydrophobe
3 6 8 10 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
002E4B1500000001

> <PUBCHEM_MMFF94_ENERGY>
9.1442

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.618

> <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 18410295830801814401
12091667 2 18202283619609981599
12714333 28 16917349238260203974
13288520 33 9943804491821205211
13533116 47 18059290960198135330
14123256 10 18131069333858115957
14251764 18 18334290981140189434
14251764 46 18410855464444234646
14729087 3 18261106357661406661
15048467 5 18408603669479476060
15716309 27 11241970386876701992
17834072 8 17989204854294463608
17834076 25 18342457045541356150
187816 3 14046024104588877239
20281389 69 18113614586772745660
20621476 8 18187644683448956598
20645477 70 16773244980892201390
20767249 213 18409449198084269348
21130983 4 18113902676188794828
21150785 3 15913326905596262620
22224240 67 14634869773258331680
23035841 295 9151172056235312661
23402539 116 18272646870007431679
23521765 1 18341894095134293148
246663 6 12823291330370668245
33684 2 18410854360621821782
3545911 37 18410011039957318230
366044 4 18408603664942279515
42788 4 18341894095503551764
4463277 17 18407759249076582420
57583515 80 12607406602258335478
59755656 520 18335695065852480071
8209 1 18343582945073736909

> <PUBCHEM_SHAPE_MULTIPOLES>
285.22
20.59
1.06
0.64
12.55
0.14
-0.01
-5.27
0.43
-0.56
-0.11
-0.08
-0.04
-0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
525.529

> <PUBCHEM_SHAPE_VOLUME>
180.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$