70000448
  -OEChem-05032422293D

 34 35  0     0  0  0  0  0  0999 V2000
   -0.5730    2.9187   -0.3278 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7628    1.4101    0.7200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2094    0.6154   -0.3941 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3995   -0.2493    0.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8626   -0.6028    0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5930    0.3266   -0.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7199   -0.4700   -0.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5980   -1.2274    1.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6045    0.6539   -0.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0586   -0.2000    0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1696    1.9443   -0.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4542    1.1957    0.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3266   -1.8025   -0.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5767    2.1893    0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9690   -1.2690    0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2408   -2.8498   -0.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -2.5830   -0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3881    0.4782    1.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9205   -1.1442    0.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8683   -1.3311   -0.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6103   -0.3325   -1.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0585    1.2587   -1.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6244   -1.4947    0.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0908   -2.1397    1.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6394   -0.5364    2.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6696    0.4410   -0.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2243    1.0170   -1.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5221    1.4623    0.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6823   -2.0752   -0.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8634    3.2223    0.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0112   -1.0934    0.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9211   -3.8712   -0.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2792   -3.3948    0.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8899    2.3665    0.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 12  1  0  0  0  0
  2 34  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  2  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  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 15  2  0  0  0  0
 11 14  1  0  0  0  0
 12 14  2  0  0  0  0
 13 16  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 17  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  2  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70000448

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
2
4
5
6
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.57
10 0.03
11 0.62
12 0.05
13 -0.15
14 -0.14
15 -0.15
16 -0.15
17 -0.15
2 -0.53
29 0.15
3 -0.48
30 0.15
31 0.15
32 0.15
33 0.15
34 0.45
6 0.3
7 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 donor
3 5 8 9 hydrophobe
6 3 7 10 11 12 14 rings
6 7 10 13 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
3

> <PUBCHEM_CONFORMER_ID>
042C1F4000000001

> <PUBCHEM_MMFF94_ENERGY>
43.1154

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.394

> <PUBCHEM_SHAPE_FINGERPRINT>
10493431 412 18052815038157155880
10967382 1 18411696608251558566
10980938 120 18411982498370207975
11067466 332 18334586749778370654
11471102 20 18411974758865494981
11471102 22 18409454703900033715
11680986 33 18124582090436779700
116883 192 18194399979320492061
12346645 6 18413387652681764222
13140716 1 18051118487636580832
14251717 144 18412257372203886743
14252887 29 18334862731423318505
14790565 3 18266185117824372916
15219456 202 18335415760160560837
15442244 35 18197501714702548321
15475509 84 17772198513544655697
15501101 241 18335141985817560485
16945 1 18341034256125711694
193761 8 18124026832891033372
19591789 44 18194122056392173734
20645477 70 18339914949004523479
20739085 24 18337968821443666457
21041028 32 18129661881364607592
21197605 99 17760661652132062299
21501502 16 18194689159352422060
221490 88 18337675191825487702
22182313 1 18267569240049520932
2334 1 18123458643161874590
23557571 272 17458336412773379997
23559900 14 18262232214254182957
2748010 2 18195790896142529244
33824 294 18410853286954091235
5104073 3 18410295783699443723
54173680 148 17331119399761643630
58807428 26 18196631090693171546
7364860 26 18342175553010502798
81228 2 17832719971606901617
8272917 22 18413674608411284525
8809292 202 17904200330376961303

> <PUBCHEM_SHAPE_MULTIPOLES>
333.13
7.16
3.07
0.83
8.85
0.01
-0.09
-1.43
-1.76
-2.3
0.16
0.42
-0.09
0.95

> <PUBCHEM_SHAPE_SELFOVERLAP>
699.239

> <PUBCHEM_SHAPE_VOLUME>
188.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$