54738103
  -OEChem-03252323133D

 37 39  0     1  0  0  0  0  0999 V2000
   -1.8993    1.7443   -0.1449 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9693    1.1278   -0.0270 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2191    2.9269    0.6309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4305    1.8493   -1.5134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7163   -2.5139   -0.7967 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8378   -2.3428    0.4085 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0109    1.2038   -1.3521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8341    0.7338    0.7652 N   0  0  2  0  0  0  0  0  0  0  0  0
    1.6416   -0.1457    0.1389 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7270   -1.4273    0.2810 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3277    0.7223   -0.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1298   -0.6628   -0.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6815   -0.5865    0.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7639   -1.2395   -0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5951    1.3015   -0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9826    0.7696    2.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2731   -1.4742   -0.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6769   -1.1341    0.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7131    0.4739   -0.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5534   -0.9101   -0.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0482   -0.3092    0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4030    0.1927    0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0768   -1.1376    0.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7279    0.8375   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7272    2.3781   -0.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8524    1.7936    2.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2082    0.1584    2.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9632    0.3937    2.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1915   -2.5582   -0.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7097    0.9049   -0.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4275   -1.5548   -0.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3422    0.8199    0.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7946   -2.8214   -0.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7895   -1.9463    0.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5140    0.1534    0.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7734    1.7381    0.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8910    1.6174   -1.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  5 14  1  0  0  0  0
  5 33  1  0  0  0  0
  6 18  2  0  0  0  0
  7 24  1  0  0  0  0
  7 37  1  0  0  0  0
  8 13  1  0  0  0  0
  8 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  1  0  0  0  0
  9 32  1  0  0  0  0
 10 21  2  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 12 14  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 20  1  0  0  0  0
 17 29  1  0  0  0  0
 19 20  2  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 34  1  0  0  0  0
 24 35  1  0  0  0  0
 24 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54738103

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 1.45
10 -0.57
11 -0.01
12 0.03
13 0.21
14 0.05
15 -0.15
16 0.36
17 -0.15
18 0.62
19 -0.15
2 -0.08
20 -0.15
21 0.44
22 -0.14
23 0.08
24 0.46
25 0.15
29 0.15
3 -0.65
30 0.15
31 0.15
32 0.37
33 0.45
34 0.15
37 0.4
4 -0.65
5 -0.53
6 -0.57
7 -0.68
8 -0.68
9 -0.49

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
1 7 donor
1 9 donor
5 2 10 21 22 23 rings
6 1 8 11 12 13 14 rings
6 11 12 15 17 19 20 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>
8

> <PUBCHEM_CONFORMER_ID>
03433CB700000001

> <PUBCHEM_MMFF94_ENERGY>
59.7807

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.783

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17907294704708318663
10595046 47 18408602539729036498
10730089 173 18412544323158177334
10968037 39 18408884053460634135
11578080 2 16735212822527305247
12011746 2 18271794719391099991
12107183 9 17616245889110984298
12236239 1 18260264135901641882
12390115 104 17987809501093327177
12596602 18 17023183851321191024
12788726 201 17346602924045169347
13533116 47 18131349666542844046
14790565 3 18413390925895555121
15196674 1 18410290293982184751
15575132 122 18114457877409421341
18335252 98 18334300893772098419
19489759 90 13334732423293485311
200 152 18059852857050534754
21267235 1 18340487876541551855
221357 26 18202282507382432496
2297311 6 17988929980482059160
23352939 185 18272932730394165369
23402539 116 18413099576572740287
23559900 14 18130780218087399240
3004659 81 18410573943267901818
335352 9 18341606037259816191
34797466 226 17489593402885746676
350125 39 18410572890267502840
3545911 37 18342175579418376114
4073 2 17894917369069815970
4325135 7 18412544318620649540
474 4 17749113300820328982
497634 4 18201726115395939016
5104073 3 18336543828635764947
5364581 5 11820142065647370342
542803 24 17822008727156059838
5486654 2 18413387648619243287
59755656 215 18202006517094854902
59755656 520 17385718127808714946

> <PUBCHEM_SHAPE_MULTIPOLES>
457.32
14.86
2.25
1.04
18.68
0.11
0.31
2.28
-3.2
-1.16
-0.13
0.04
0.37
-0.78

> <PUBCHEM_SHAPE_SELFOVERLAP>
963.912

> <PUBCHEM_SHAPE_VOLUME>
257.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$