1104
  -OEChem-04262410553D

 58 57  0     1  0  0  0  0  0999 V2000
   -5.2149   -2.1645   -1.6121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5950   -2.6959    1.5789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9241   -3.7647    0.3158 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1110    1.7101   -0.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3115    1.0865    0.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1057    1.7891    0.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5373    0.9168   -0.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2968    2.4420    0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7132    0.2262    0.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5373    2.5675    0.9680 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9125    0.0946   -0.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7707    3.1942    0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0764   -0.6291    0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3078    2.3823   -0.8702 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2858   -0.7308   -0.8282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7021    0.9992   -0.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6134   -1.5510   -0.4649 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4210   -2.4200    0.0028 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2180   -0.1663   -0.8966 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4563   -1.4200   -0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6973   -1.8661    1.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8594    1.1128   -1.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3776    2.7140   -0.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0233    0.1037    0.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5832    1.7058    1.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3819    0.7821    1.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1504    2.3683    1.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2518    0.3349   -1.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8546    1.9037   -0.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0107    3.4402   -0.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5375    1.8481   -0.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0027    0.7996    1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4016   -0.7678    0.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7907    1.5850    1.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2724    3.1903    1.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6155   -0.4560   -1.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2356    1.0920   -0.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5562    3.3085    1.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5214    4.2040   -0.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3597   -0.0907    1.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7591   -1.6342    0.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1946    2.8852   -1.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5743    2.3478   -1.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0151   -1.2894   -1.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5965    0.2711   -1.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4752    0.9552    0.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3752   -1.5076    0.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7014   -2.5381   -0.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4525   -0.1206   -1.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7731   -0.8663    0.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1890   -2.4368    0.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3096   -1.4832   -0.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3712   -1.8081    2.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3063   -0.8646    1.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3503   -4.1709   -0.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1437   -4.3707    0.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0142   -1.6562   -1.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1679   -2.2973    2.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 57  1  0  0  0  0
  2 21  1  0  0  0  0
  2 58  1  0  0  0  0
  3 18  1  0  0  0  0
  3 55  1  0  0  0  0
  3 56  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 15  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 16  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 20  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 19  2  3  0  0  0
 16 46  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 47  1  0  0  0  0
 18 21  1  0  0  0  0
 18 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1104

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
104
29
73
1
44
49
22
5
99
95
84
58
6
76
13
54
81
101
89
51
46
93
57
12
56
79
34
45
74
37
100
53
26
10
61
90
8
106
59
47
83
87
14
60
98
107
19
38
20
91
41
17
48
78
11
70
103
40
72
43
50
69
65
63
92
82
68
7
97
28
24
71
42
108
55
52
64
39
15
30
86
21
23
62
80
75
67
31
27
33
18
102
88
25
36
35
94
85
105
16
77
9
96
66
32
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
14 0.14
16 -0.29
17 0.42
18 0.27
19 -0.29
2 -0.68
21 0.28
3 -0.99
46 0.15
49 0.15
55 0.36
56 0.36
57 0.4
58 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 20 hydrophobe
1 3 cation
1 3 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000045000000003

> <PUBCHEM_MMFF94_ENERGY>
3.8495

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.527

> <PUBCHEM_SHAPE_FINGERPRINT>
10369192 42 13118005478460686848
10670039 82 18334008397924779515
10674148 151 17703505507319912801
12645989 146 18128814338367886199
14251740 79 18334573568766566193
14251757 5 18261110833032867731
14461889 52 18272357712458218816
14866123 147 18340772641800503347
14931854 50 18189315988278399151
15183329 4 17603578639202181034
20771845 38 16988275383467701839
21344244 78 11353980351077012409
21360442 43 18335423443693821818
23428019 142 17967813876919433130
23466295 7 18189062065606329353
23559900 14 18269545190983157641
25122255 55 18130796637715580364
395649 100 18334579041034909870
445580 160 18343022186033645718
5047190 19 18335713762472548466
5282940 2 17970614213445908427
57828716 94 16300058014728769170
58902169 19 17604158056265853316
9862886 166 18413108351301689036

> <PUBCHEM_SHAPE_MULTIPOLES>
415.45
22.31
4.13
1.12
65.97
1.59
-0.05
11.24
6.29
-9.09
-0.77
-0.98
0.38
0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
761.903

> <PUBCHEM_SHAPE_VOLUME>
262.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$