430245
  -OEChem-05042414163D

 37 41  0     1  0  0  0  0  0999 V2000
    1.3870    1.3017    1.1420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4524    3.8701    0.0394 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9712    0.1232    0.4625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6960   -1.8767    0.6546 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7545    0.2950    0.6570 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9433    0.2588   -0.3079 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0234    1.6385    0.8485 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2330   -1.2422   -0.5976 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3954   -0.4620    0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1922   -0.3610    1.9847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0297   -2.0084   -1.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3210   -1.5630   -0.7456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7556   -1.7760    1.7723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0306    2.5734   -0.3917 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7334    1.1058   -1.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5862    0.1265    0.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8920    2.1479   -1.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5303   -2.1370   -1.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7906   -0.4313    0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7545   -1.5832   -0.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8285    0.6877    0.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4073    2.1700    1.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0750   -1.3134   -1.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9660    0.2632    2.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3624   -0.4142    2.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0574   -1.8320   -2.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1431   -3.0891   -1.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9347   -2.4886    1.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2686   -2.0910    2.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9933    2.6967   -0.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9140   -2.8578    0.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3346    0.8974   -2.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8197    2.7373   -2.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5403   -3.0048   -1.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6845   -2.0479   -1.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4001    4.4702   -0.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7845    0.9132    0.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 16  1  0  0  0  0
  2 14  1  0  0  0  0
  2 36  1  0  0  0  0
  3 19  1  0  0  0  0
  3 37  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 31  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 21  1  0  0  0  0
  7 14  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  9 12  2  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 18  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 17  1  0  0  0  0
 14 30  1  0  0  0  0
 15 17  2  0  0  0  0
 15 32  1  0  0  0  0
 16 19  2  0  0  0  0
 17 33  1  0  0  0  0
 18 20  2  0  0  0  0
 18 34  1  0  0  0  0
 19 20  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
430245

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
2
4
3
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.36
11 0.14
12 -0.14
13 0.27
14 0.42
15 -0.29
16 0.08
17 -0.29
18 -0.15
19 0.08
2 -0.68
20 -0.15
3 -0.53
31 0.36
32 0.15
33 0.15
34 0.15
35 0.15
36 0.4
37 0.45
4 -0.9
5 0.14
6 0.14
7 0.28
8 0.27
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 donor
1 4 cation
1 4 donor
5 1 5 7 9 16 rings
6 4 5 6 8 10 13 rings
6 5 6 7 14 15 17 rings
6 5 6 8 9 11 12 rings
6 9 12 16 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <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>
000690A500000001

> <PUBCHEM_MMFF94_ENERGY>
62.8958

> <PUBCHEM_FEATURE_SELFOVERLAP>
57.977

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 17488454179346520421
10948715 1 17255977666658842116
11578080 2 15837281279705157849
12035758 1 18408880742120055057
12403814 3 18338792429115304898
12423570 1 12908504541789379779
13024252 1 17022905618506783083
13140716 1 18411973685218870072
13172582 1 18128820922446858978
13299463 15 17914598484849949908
141345 1 12303864444542700479
14142880 1 18201441354658191776
14181834 199 17907303504494090087
144361 1 17980457272827676099
14817 1 16484199862123533361
15881359 60 17984954193775821338
16945 1 18051116013133771519
19765921 60 17039796062755987708
19868273 325 18408323310656185782
21524375 3 17325211723442335220
22344851 341 17256523020321110281
2334 1 18054210292589803864
23419403 2 14899664149063398186
23493267 7 18188767228701575922
23557571 272 18334021570905695220
23559900 14 18195229033269644618
238 59 16821065812359663325
25 1 16826163135480798588
2748010 2 18198040651214093300
576247 118 18043555955954662763
5845 1 11355287399243464689
81228 2 18116169782527392841
9981440 41 17982424046312519570

> <PUBCHEM_SHAPE_MULTIPOLES>
389
3.65
3.16
1.61
3.53
1.85
0.24
-0.89
-0.1
-1.47
-0.36
-0.68
-0.31
1.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
889.578

> <PUBCHEM_SHAPE_VOLUME>
198.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$