57324057
  -OEChem-04192419463D

 34 36  0     1  0  0  0  0  0999 V2000
    1.7573    0.0504    1.0375 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8116   -2.4201   -0.7621 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6624    0.8158   -1.8592 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2982    2.3033    1.6777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3321   -0.9935    0.3474 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4946   -1.5334    0.3079 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4903    1.3931   -0.0756 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8640   -3.2563    0.7063 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8131    2.0942   -0.3397 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6434    0.5604   -0.1865 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1699   -1.1352    0.4645 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8530   -1.3718   -0.8884 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5545   -0.0596   -1.1808 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8606    0.4647    0.2157 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0304    1.9692    0.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0073    0.1685    0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2681   -1.9870    0.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3464   -0.1876    0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2647    0.8312   -0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4738    2.2936   -0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3435   -1.9437    1.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1483   -1.6624   -1.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4657   -0.1630   -1.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7450   -0.0403    0.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1189    2.5008    0.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8624    2.3145   -0.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3262   -3.2302   -0.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4583    0.4138   -2.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4086    3.2686    1.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5392   -4.0084    0.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1073   -3.5390    0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1474    3.3161   -0.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2907    1.3179   -0.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9832   -0.3811   -0.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 12  1  0  0  0  0
  2 27  1  0  0  0  0
  3 13  1  0  0  0  0
  3 28  1  0  0  0  0
  4 15  1  0  0  0  0
  4 29  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 17  2  0  0  0  0
  6 18  1  0  0  0  0
  7 16  2  0  0  0  0
  7 20  1  0  0  0  0
  8 17  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  2  0  0  0  0
 10 19  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  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 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57324057

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
17
20
25
19
8
14
21
22
24
16
12
23
9
5
4
15
7
13
18
3
11
2
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.56
10 -0.9
11 0.54
12 0.28
13 0.28
14 0.28
15 0.28
16 0.11
17 0.27
18 0.23
19 0.41
2 -0.68
20 0.47
27 0.4
28 0.4
29 0.4
3 -0.68
30 0.4
31 0.4
32 0.15
33 0.4
34 0.4
4 -0.68
5 0.05
6 -0.57
7 -0.57
8 -0.88
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
6

> <PUBCHEM_CONFORMER_ID>
036AB21900000001

> <PUBCHEM_MMFF94_ENERGY>
49.5798

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.262

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18412544323058015504
10871710 139 15819025456958506512
10967382 1 18408605846748333265
11132069 177 18337386161990793001
11640471 11 16879085211390316876
12173636 292 18407757028340906013
12382932 28 18336547234581681793
12403259 226 18192993708042781447
12553582 1 17686639226066266915
12633257 1 18336808841514552224
13140716 1 18335985277150983923
13544592 271 18268141153024552585
13764800 53 18114194046342757819
16945 1 18191318271318027039
1813 80 15938091064756349442
18186145 218 18262237690780772733
20510252 161 18411705408903247017
20525323 117 18265327485541835655
21041028 32 16538220814221848043
21524375 3 18189337870730700443
21947302 44 18201436952458884328
22802520 49 18341626883786482306
2334 1 18335708251617778251
23557571 272 18195254531593376450
23559900 14 18411141355291131444
2748010 2 18335431166129364051
350125 39 18191311472484985169
5262128 65 17558841589214617812
633830 44 18271519776801612493
7097593 13 17970035947559897602
7364860 26 18342455894532481206
81228 2 18189909780012145299
9709674 26 18413109463265734639
9925002 15 16256721197405205574

> <PUBCHEM_SHAPE_MULTIPOLES>
358.23
6.04
2.94
1.1
2.08
0.83
-0.11
-2.43
-0.08
-0.24
0.48
-1.03
-0.2
1.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
780.069

> <PUBCHEM_SHAPE_VOLUME>
191.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$