127267427
  -OEChem-06192423273D

 32 33  0     1  0  0  0  0  0999 V2000
   -0.8031   -2.8904    0.6997 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3253   -0.1506    1.2204 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4990   -0.2869   -0.2095 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9640   -1.6114   -1.1586 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5790   -0.8771    0.7353 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0831    0.2228    1.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9794    1.1399    0.7898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4185   -1.7720    0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4556    2.2940    0.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3311    0.8327    0.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8057    0.0268    0.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2837    3.1411   -0.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1593    1.6796   -0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6356    2.8339   -0.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6799   -3.4903   -0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7746   -2.7111   -1.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5405    0.6257   -1.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8184    0.9934   -0.8891 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1679   -1.5097    1.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6764   -0.2420    2.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6818    0.8216    2.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1532   -0.0735   -1.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5949    2.5475    0.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7549   -0.0599    1.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8760    4.0400   -0.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2120    1.4409   -0.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2805    3.4934   -1.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1225   -4.4164    0.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3759   -2.8802   -2.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0284    0.7615   -1.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3476    1.4298   -1.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3666    0.8751    0.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 15  1  0  0  0  0
  2 11  2  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 22  1  0  0  0  0
  4  8  2  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 23  1  0  0  0  0
 10 13  2  0  0  0  0
 10 24  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  2  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  2  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  2  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
127267427

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.28
10 -0.15
11 0.62
12 -0.15
13 -0.15
14 -0.15
15 -0.01
16 0.08
17 -0.14
18 -0.3
2 -0.57
22 0.37
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.73
30 0.15
31 0.15
32 0.15
4 -0.57
5 0.48
6 0.14
7 -0.14
8 0.3
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
44

> <PUBCHEM_CONFORMER_ID>
0795F26300000001

> <PUBCHEM_MMFF94_ENERGY>
29.1721

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10871710 139 17974590279156780340
11578080 2 17344350209419508392
116883 192 17982439696851118079
12138202 97 18272377451341621766
12788726 201 18335418031987666642
13149001 5 17917697024718809744
13681431 1 17404577165690283230
14817 1 17262656392359463339
15502708 8 18342177816558306146
17357779 13 17700961391345876199
17492 54 18336254700654956429
17539 30 18270394030843517214
17980427 23 17250866084414724929
1813 80 17695092254222535742
20344682 6 18266169531566890473
20645476 183 18336548218276742526
21160774 45 18411699885475233117
21421566 26 17912945051574871804
21524375 3 18189898604438643352
22620623 9 17988083403905239662
23227448 37 18339084907814734452
23419403 2 17130698581830123656
23557571 272 18129653244586406184
2748010 2 18196106451325972571
298252 57 18263363603287706808
3060560 45 17833545696175684494
458136 41 17982747272360177497
57262259 84 18271252745135169750
58734987 148 18411706477943908430
7164475 11 18337945788088043318
7364860 26 17403728956978249289
81228 2 18269833279923998451
9925002 15 18120108413857084341

> <PUBCHEM_SHAPE_MULTIPOLES>
348.73
5.68
4.18
1.24
8.21
2.07
-0.09
-3.43
1.59
-4.47
1.14
0.19
0.17
-0.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
735.377

> <PUBCHEM_SHAPE_VOLUME>
194.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
