54691668
  -OEChem-04192421043D

 36 38  0     0  0  0  0  0  0999 V2000
    2.1995   -0.8320    1.7630 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7568   -3.4622    0.3537 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6866    1.9880    2.8640 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1380    3.7325   -1.5479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1440   -3.1091   -0.7468 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7147    1.4777   -1.3083 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4109   -1.7101    1.1214 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1612   -1.8311   -3.2419 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0922    2.7518   -0.9633 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926    0.4095   -0.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4915    0.6195    0.9126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2540   -0.9423   -0.8083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0766   -1.7313    0.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7095    1.8939    1.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9253    2.9322    0.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9372    2.7590   -0.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1523   -3.5400    1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8688   -2.7675    0.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3870   -0.7815    0.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2027   -1.4332   -2.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8220    0.2262    1.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9132   -0.8734   -0.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7832    1.1419    1.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8745    0.0423   -1.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3094    1.0501   -0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2933    1.9892   -0.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7120    1.3045   -2.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0988    3.9336    1.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2482   -3.1740    2.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1734   -4.5837    1.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0789   -1.5647    2.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4194    0.3093    2.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6255   -1.6230   -1.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8507    2.9166    3.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1120    1.9221    1.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2756   -0.0408   -2.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  1  0  0  0  0
  2 17  1  0  0  0  0
  3 14  1  0  0  0  0
  3 34  1  0  0  0  0
  4 16  2  0  0  0  0
  5 18  2  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  6 27  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 31  1  0  0  0  0
  8 20  3  0  0  0  0
  9 26  3  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 12 20  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 28  1  0  0  0  0
 17 18  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 32  1  0  0  0  0
 22 24  2  0  0  0  0
 22 33  1  0  0  0  0
 23 25  2  0  0  0  0
 23 35  1  0  0  0  0
 24 25  1  0  0  0  0
 24 36  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54691668

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.08
10 0.06
11 -0.01
12 0.02
13 0.1
14 0.12
15 -0.14
16 0.62
17 0.29
18 0.57
19 0.12
2 -0.29
20 0.54
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 0.07
26 0.48
27 0.37
28 0.15
3 -0.53
31 0.37
32 0.15
33 0.15
34 0.45
35 0.15
36 0.15
4 -0.57
5 -0.57
6 -0.49
7 -0.55
8 -0.56
9 -0.56

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 donor
1 8 acceptor
1 9 acceptor
5 1 10 11 12 13 rings
6 19 21 22 23 24 25 rings
6 6 10 11 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
27

> <PUBCHEM_CONFORMER_ID>
0342875400000004

> <PUBCHEM_MMFF94_ENERGY>
54.7968

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.818

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17684980999006137099
10928967 22 10375600355748603149
11221954 11 18270126853918630958
11477941 20 16682335534336887788
11640471 11 17607789901484826290
11991303 11 12099562007496567962
12633257 1 17605531405711735152
13134695 92 17973156227783348187
13965767 371 17603860130725349246
14848178 96 18410012118068358849
150020 26 13480508896225218777
151778 21 18334588935837849817
15210252 30 17834990506104848980
15848702 68 18337106761551617590
15961568 22 16033517077002902824
17974551 9 14855212899628191485
17980427 23 17627752458384229618
20567600 299 17980185393103466217
21315764 21 18336551495537802305
21860390 5 18271521975302700270
22749437 52 18339071696215075065
23559900 14 18263081037557997033
238 59 17203056299666679158
46194498 28 17986699105754913239
474 4 18336823096542590795
495365 180 18337382747866020673
5048184 11 18263647431911958337
513532 50 17844235233830456078
5252454 2 18197518404533647179
550186 7 17400384715633375468
57359948 33 13757777180598087961
7808743 9 17902804285717679968

> <PUBCHEM_SHAPE_MULTIPOLES>
505.23
9.21
4.71
2.23
15.99
0.16
-0.55
-8.94
-1.79
-3.13
-0.21
-2.01
-0.06
0.97

> <PUBCHEM_SHAPE_SELFOVERLAP>
1073.178

> <PUBCHEM_SHAPE_VOLUME>
280.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$