54250171
  -OEChem-04262423403D

 36 37  0     0  0  0  0  0  0999 V2000
   -0.0067   -1.8083   -0.0041 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7077    0.4954   -0.8061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7112    0.4807    0.8063 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7007    2.1938    1.3756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7156    2.1802   -1.3745 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5846   -3.2502   -1.0633 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5629   -3.2575    1.0615 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2462    0.1369    0.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2474    0.1460   -0.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067   -0.0327   -0.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4066   -0.0318    0.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0169   -0.5697    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5694    0.6566   -0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5740    0.6498    0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2485    0.9960    1.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2554    1.0056   -1.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122   -0.9537   -1.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4060   -0.9534    1.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5718    1.5157    1.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5821    1.5095   -1.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4113    1.6853    1.7818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4227    1.6874   -1.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0676   -2.2388   -1.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0527   -2.2427    1.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3545    1.1364    2.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3616    1.1517   -2.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9417   -0.4647   -2.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4105   -1.1291   -2.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9031   -0.4686    2.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3970   -1.1351    1.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3994    2.3504    2.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4152    2.3530   -2.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4056    1.0509   -0.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6340   -0.2472    1.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5140    2.7383    2.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5325    2.7264   -2.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 13  1  0  0  0  0
  2 33  1  0  0  0  0
  3 14  1  0  0  0  0
  3 34  1  0  0  0  0
  4 19  1  0  0  0  0
  4 35  1  0  0  0  0
  5 20  1  0  0  0  0
  5 36  1  0  0  0  0
  6 23  3  0  0  0  0
  7 24  3  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 10 17  1  0  0  0  0
 11 14  1  0  0  0  0
 11 18  1  0  0  0  0
 13 19  2  0  0  0  0
 14 20  2  0  0  0  0
 15 21  2  0  0  0  0
 15 25  1  0  0  0  0
 16 22  2  0  0  0  0
 16 26  1  0  0  0  0
 17 23  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 24  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 31  1  0  0  0  0
 22 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54250171

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
21
36
34
26
44
29
42
45
25
38
5
8
39
23
32
14
40
31
43
30
12
33
41
37
4
48
19
13
15
9
22
35
47
16
18
10
20
3
11
46
2
27
28
24
7
6
17

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.57
10 -0.14
11 -0.14
12 0.4
13 0.08
14 0.08
15 -0.15
16 -0.15
17 0.34
18 0.34
19 0.08
2 -0.53
20 0.08
21 -0.15
22 -0.15
23 0.36
24 0.36
25 0.15
26 0.15
3 -0.53
31 0.15
32 0.15
33 0.45
34 0.45
35 0.45
36 0.45
4 -0.53
5 -0.53
6 -0.56
7 -0.56
8 0.09
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 donor
1 3 donor
1 4 donor
1 5 donor
1 6 acceptor
1 7 acceptor
6 8 10 13 15 19 21 rings
6 9 11 14 16 20 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
476

> <PUBCHEM_CONFORMER_ID>
033BCABB00000001

> <PUBCHEM_MMFF94_ENERGY>
73.3434

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.682

> <PUBCHEM_SHAPE_FINGERPRINT>
10369192 42 18054798548828877604
11370993 144 18271824388671876611
11552529 35 17702674400851308651
11578080 2 18338531788571526208
11796584 16 18187928327405783514
12236239 1 15719112469826350865
12553582 1 17459768105925572795
12623949 98 17770532959693116903
12730499 353 18202278125882586565
13134695 92 17845652543569119588
13544592 145 18263650567280068199
13583140 156 18201725080123990111
13782708 43 18410579482710369543
14178342 30 17821722862327413499
14341114 328 16153707591926895501
15099037 37 18116149051047270187
18219364 16 18058443377838916864
20600515 1 17821444660131853757
20645477 70 17704076179101721070
20693207 138 18339380581515352494
21033648 29 18261393291895257521
22112679 90 16370724833319272829
22182313 1 18409736179035363479
22943178 12 18410580582221542603
23175994 123 17913215260652261942
23557571 272 18187090571725847037
23559900 14 18261117314143831158
23598288 3 15937231331823899829
23598291 2 15841562846592359004
25 1 17989199378512023368
3082319 5 15697993067586279425
469060 322 17911500310412974919
474 4 17631437020770103400
495365 180 18267571429955269103
6049 1 18338529589548088775
7399639 24 18053380182521919242
7615 1 15719390667763996807
77492 1 15769780143135026825
9658208 31 18188494558629296421

> <PUBCHEM_SHAPE_MULTIPOLES>
454.6
9.36
2.89
1.81
0.03
2.26
0
-1.93
-0.03
-0.01
0
0
-0.25
4.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
988.91

> <PUBCHEM_SHAPE_VOLUME>
242.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$