150971
  -OEChem-06042102393D

 33 34  0     1  0  0  0  0  0999 V2000
   -1.1281   -0.9814    1.0629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3650    2.2090   -0.5572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3763    0.9878    0.8218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9017   -3.4400   -0.0436 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5224    2.1465    1.0998 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8351    0.0727    0.3563 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1348    0.7957    0.2469 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7818   -0.5923   -0.6299 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3553    0.7981   -0.4854 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7282    0.2277   -0.1979 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5456    0.2781    0.6898 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3908   -1.1402    0.3794 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2225   -2.2174   -0.6837 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094   -1.1331   -0.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8215    1.0633    0.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2291    2.6811   -1.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4666   -1.4090   -0.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4710   -0.3466   -0.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9687    0.3905   -1.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3946    0.1875   -1.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6090    0.9543    1.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1179   -1.4670    1.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4358   -1.9841   -1.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1603   -2.3548   -1.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8506    0.9376    1.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4550   -1.8836   -0.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2804    2.5659   -1.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0244    2.1777   -2.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0377    3.7500   -1.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8129   -4.1133   -0.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7661   -2.3480   -1.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0740   -1.4689   -1.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5009    0.1040   -0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 16  1  0  0  0  0
  3 10  1  0  0  0  0
  3 25  1  0  0  0  0
  4 13  1  0  0  0  0
  4 30  1  0  0  0  0
  5 15  2  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  2  0  0  0  0
  8 18  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 17  2  0  0  0  0
 14 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
150971

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
19
11
3
15
6
12
14
5
20
10
2
9
18
8
7
16
17
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.56
10 0.28
11 0.58
12 0.28
13 0.28
14 -0.04
15 0.84
16 0.28
17 -0.14
18 0.49
2 -0.56
25 0.4
26 0.15
3 -0.68
30 0.4
31 0.15
32 0.4
33 0.4
4 -0.68
5 -0.57
6 -0.47
7 -0.66
8 -0.85
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
00024DBB00000001

> <PUBCHEM_MMFF94_ENERGY>
58.9327

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.879

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410288108134377704
11578080 2 15049730778715757032
12138202 97 18263073327812035244
12500047 106 18263638481326311524
12670546 177 18269575956339372556
12932764 1 18261106361760759954
12969540 114 18115849859857926293
15219456 202 18342455988726336896
15490181 7 18190164716464788803
16945 1 18337376176180942425
17134986 127 17537987079251579309
18186145 218 18124597483324995596
19868273 325 18262797513797360309
200 152 17418089914466298726
20201158 50 18342741784492959570
20645477 56 18337111168188141204
21501502 16 18339926029624209136
21524375 3 17609199174833601365
221490 88 18198911507700220402
22802520 49 18411697729116651617
2334 1 18050285065853309867
23388829 49 17547569739899395261
23402539 116 17821445772659751478
23557571 272 18119230994829759665
23559900 14 18201148979043700312
238 59 17832956396787839349
25 1 17978785714585165965
2748010 2 18122617516365523795
2871803 45 18267857474798833951
3084891 72 17907002981384920144
45790113 53 18265617567907359619
559249 180 17898284997197470978
57210444 14 18048594815934051421
69090 78 18411697652129077943
81228 2 18262230153218500833
8809292 202 18412267246238904058

> <PUBCHEM_SHAPE_MULTIPOLES>
326.14
6.13
2.85
1.04
5.37
0.64
0.09
0.33
0.95
-2.43
0.67
-0.32
-0.43
0.96

> <PUBCHEM_SHAPE_SELFOVERLAP>
683.281

> <PUBCHEM_SHAPE_VOLUME>
184.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
