54607139
  -OEChem-04192409293D

 33 34  0     0  0  0  0  0  0999 V2000
   -5.1389    0.6994    0.4294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2764   -1.8748    1.6270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8268   -2.7902   -0.4200 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1756    0.9585    0.7817 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.4836    2.3265    0.4901 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6315   -0.5893   -0.8075 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1160    0.6529   -0.8120 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9727    1.1710    0.4947 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.2212    1.9655   -0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1443    0.6829   -0.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9187    1.9413   -0.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1704   -0.5640    0.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9444    0.6998    0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8699   -0.5722   -0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9805   -0.8011   -0.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0126    3.2359   -0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7989    0.2810   -0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1393    0.0697    0.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5028   -2.0946   -0.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6615   -1.2238    0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8433   -2.3059   -0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7822   -1.8686    0.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3770    2.8557   -0.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3676   -1.5323   -0.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4294    3.3806    0.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3991    4.1125   -0.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8372    3.2067   -0.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3917    1.2890   -0.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1737   -1.3395   -1.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8754   -2.9464   -0.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7007   -1.4265    0.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2495   -3.3132   -0.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1487   -1.0588    2.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 22  1  0  0  0  0
  2 33  1  0  0  0  0
  3 22  2  0  0  0  0
  4  8  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 29  1  0  0  0  0
  7 10  2  0  0  0  0
  8 18  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 22  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 30  1  0  0  0  0
 20 21  1  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
M  CHG  2   4  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
54607139

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
56
57
6
14
29
58
45
52
44
55
46
38
24
16
22
48
41
13
1
47
19
51
15
42
23
39
20
17
35
34
33
37
40
21
43
2
36
18
30
27
49
54
9
28
50
53
10
4
3
32
31
12
11
26
8
25
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.57
10 0.42
11 -0.14
12 0.03
13 0.54
14 -0.14
15 0.1
16 0.14
17 -0.15
18 0.13
19 -0.15
2 -0.65
20 -0.15
21 -0.15
22 0.71
23 0.15
24 0.15
28 0.15
29 0.4
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.5
4 -0.52
5 -0.52
6 -0.46
7 -0.49
8 0.91
9 -0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 anion
1 5 acceptor
1 6 donor
1 7 acceptor
3 2 3 22 anion
6 15 17 18 19 20 21 rings
6 9 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_CONFORMER_ID>
03413D2300000005

> <PUBCHEM_MMFF94_ENERGY>
77.7027

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.961

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18265040363374214698
11045977 3 18339361851326095484
11370993 144 18267304235702470389
11405975 8 18337670789700131378
11552529 35 18060135470642322343
12107183 9 17832420891385210946
12403259 118 18341036476708316624
12507560 40 18340487777002650996
12892183 10 18408606967571605294
12925494 130 18343295942717892249
13583140 156 18202275918206287605
13668630 136 13984670213466312288
14178342 30 18187088325542425399
14341114 176 18412268298484669056
14844126 61 18335140942731890731
15042514 8 18334588941008393387
15196674 1 18411417293828059558
16126227 98 17907579487063074224
17349148 13 15647055958352199346
17844677 252 18341901770589023742
1813 80 16805612434096972324
21065198 57 18339080367817426958
21065199 12 18410577258096060710
21673915 165 18408322202671148598
21859007 373 17388809782871009373
22122407 14 17060345115104528073
23559900 14 18126001564396264662
245318 6 17171817078832029140
3545911 37 18411421670304866724
4015057 19 18200013072180127573
4073 2 18187370922028125722
4214541 1 18337673001333917165
5104073 3 18336827498715173586
5364581 5 18339633559758724248
5924683 9 18413103979251932615
77779 3 18411418371759264886
90127 26 18202006482312765942
9709674 26 18198064681472024215

> <PUBCHEM_SHAPE_MULTIPOLES>
408.46
13.19
3.06
0.85
8.35
0.18
0.11
1.9
3.38
-2.13
0.15
-0.2
-0.17
1.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
879.763

> <PUBCHEM_SHAPE_VOLUME>
224.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$