24001488
  -OEChem-05082417233D

 37 39  0     1  0  0  0  0  0999 V2000
    0.4423    2.2370    2.1584 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8469    0.6315    1.3867 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0147   -1.2712   -0.1520 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2193    1.1915    0.1223 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7331   -0.2233   -0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3959    1.7312   -1.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6978    1.3740    1.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2105   -0.4363   -0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2636   -0.4502    0.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4155   -1.2650   -0.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5191    3.2228   -1.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0575    0.5608   -0.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7441   -1.6328    0.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6474   -0.7114    0.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9980   -2.2884   -0.9504 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2004   -1.7287   -0.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3741   -2.5134   -0.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4381    0.3615   -0.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1247   -1.8321    0.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9717   -0.8350   -0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6833    3.8776   -1.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0750    1.8297    0.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2426    1.4696   -2.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3712    1.2797   -1.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5155    0.9433    2.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3983    3.8005   -1.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6823    1.4901   -0.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1061   -2.4214    0.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3158   -0.1006    1.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3628   -2.9433   -1.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2718   -1.9038   -0.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7921   -3.3121   -1.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0976    1.1340   -0.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5406   -2.7630    0.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0466   -0.9909   -0.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7064    4.9615   -1.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6269    3.3501   -1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  2 25  1  0  0  0  0
  3  5  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 22  1  0  0  0  0
  5  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  2  0  0  0  0
 11 21  2  0  0  0  0
 11 26  1  0  0  0  0
 12 18  1  0  0  0  0
 12 27  1  0  0  0  0
 13 19  2  0  0  0  0
 13 28  1  0  0  0  0
 14 16  1  0  0  0  0
 14 29  1  0  0  0  0
 15 17  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  2  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 20  2  0  0  0  0
 18 33  1  0  0  0  0
 19 20  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24001488

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
10
7
11
15
3
9
6
12
14
13
2
8
5
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.57
10 0.18
11 -0.29
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.55
20 -0.15
21 -0.3
25 0.37
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.63
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
4 0.12
5 0.3
6 0.14
7 0.57
8 0.09
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 donor
1 21 hydrophobe
1 3 acceptor
6 8 12 13 18 19 20 rings
6 9 10 14 15 16 17 rings
7 2 3 4 5 7 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
5

> <PUBCHEM_CONFORMER_ID>
016E3BD000000004

> <PUBCHEM_MMFF94_ENERGY>
75.7126

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.531

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 15721323596357746716
116883 192 18336262332274095837
11833330 49 18042967558557565028
12422481 6 18121185888392994696
12592029 89 17900832848605631320
12617007 42 18261108582206364045
12788726 201 17751924610160532040
13134695 92 17989198253082879305
13533116 47 18129380566056346627
13544653 18 18202000984543928967
13681431 1 18336558186806464544
15238133 3 17773620272953911529
15502722 9 18118130388027488869
15664445 248 18260548905476737304
16945 1 17973718082735509666
17357779 13 18269822134578583453
17492 54 18043552671000994524
1813 80 18335708204151397004
18785283 64 18116724112682028061
20600515 1 18341061709050493055
21033648 29 17988062419132907371
21285901 2 18197494013430457383
21304303 282 16743913159090430348
221490 88 18116442616441639795
23352939 185 18410584972327089204
23366157 5 17751080416963409885
23419403 2 18127667410105748916
23557571 272 18190456069992854902
23559900 14 18335696183192284111
2748010 2 18267000826285541900
298252 57 17322398554265982488
314173 41 18334296457097099275
38695281 34 17977105978956864028
46194498 28 18260829353966781631
6442390 28 17113258841355677940
6443956 14 18272651242437080723
7364860 26 18191308375792764829
81228 2 17980218399536661379
9709674 26 18189898793818455667

> <PUBCHEM_SHAPE_MULTIPOLES>
416.34
7.71
3.63
1.3
6.58
3.44
-0.41
-5.93
0.56
-2.77
1.36
-0.67
0.77
0.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
903.435

> <PUBCHEM_SHAPE_VOLUME>
224.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$