54592455
  -OEChem-06192423243D

 32 32  0     0  0  0  0  0  0999 V2000
    0.2067    4.4101   -0.3471 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9188    2.3131    0.4955 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6310    0.3880    0.0953 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5910   -2.5026    0.2991 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5977   -0.1811   -0.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5704   -0.4287    0.7194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7236   -0.5176    0.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7909   -0.9961    0.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8455   -0.5008   -1.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3094   -0.0869    2.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0386   -1.3159   -0.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8598    1.8122    0.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6585   -0.9385   -0.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0660   -1.0683   -1.9504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8493   -1.2720    1.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2599    2.6975   -0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7383   -1.8125   -0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2706   -1.3968    1.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2894    0.0075    1.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0973   -0.3108   -2.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1213   -1.0009    2.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4537    0.5770    2.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1638    0.4395    2.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9844   -1.7573   -1.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0920   -1.4607   -1.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0912   -0.0499   -1.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2590   -1.3164   -2.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4518   -1.8697    2.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2600   -0.3351    1.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6822   -1.8408    0.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4812    2.4513   -1.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1543    2.5740    0.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 12  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  4 17  3  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  9 14  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 14  2  0  0  0  0
 11 24  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54592455

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
62
87
107
82
120
51
113
95
105
46
116
92
108
67
83
38
96
111
80
73
52
99
79
17
10
94
123
74
100
118
89
121
115
61
119
50
44
55
30
43
91
70
103
90
104
77
42
8
122
84
63
66
45
78
72
20
32
31
86
68
23
40
14
114
33
60
24
106
98
36
110
19
58
53
109
21
49
39
26
69
54
35
28
102
4
71
57
6
85
34
75
112
9
88
41
47
37
18
117
97
29
13
48
22
64
16
3
93
25
7
15
65
5
2
27
59
76
11
81
12
56
101

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.29
10 0.14
11 -0.15
12 0.57
13 0.2
14 -0.15
15 0.14
16 0.35
17 0.36
2 -0.57
20 0.15
24 0.15
27 0.15
3 -0.48
4 -0.56
5 0.12
6 -0.14
7 0.3
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 4 acceptor
6 5 6 8 9 11 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
1

> <PUBCHEM_CONFORMER_ID>
034103C700000001

> <PUBCHEM_MMFF94_ENERGY>
61.3816

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11357001 24 18121221982828020904
11578080 2 17487305270941626008
11582403 64 13899660221976243081
12553582 1 18413673496078649718
12788726 201 17903622004403736139
14817 1 13736616400052034377
14863182 85 16023990839329372291
15906896 17 17832701275303051844
16945 1 18049721016673201301
1813 80 18272382953221329430
18915476 22 17974002048814344821
19765921 60 17194337340025664497
20361792 2 18413101754057901158
20645476 183 17700144484698490543
20671657 53 18412820308961319279
20711985 344 18048297977932974336
21041028 32 18409738343482563809
21061003 4 18407760326470087815
21339142 126 18197213646729433758
228727 97 12973885935509564631
23175994 123 18333732399068326975
23419403 2 15796570921189341336
23526113 38 18042665342951328941
23598288 3 18050297972831343390
23598291 2 18059019491888049839
23728640 28 17474373683091544242
2748010 2 18266437910713445292
31174 14 18117282664710166467
3286 77 18187938325730900363
458136 41 17685792606206717413
6049 1 17822566231017116607
6138700 20 15242854189392457494
621550 5 17531261577320099919
6992083 37 18060426789483258083
77492 1 17630892792462619239
81228 2 18119793730172252080

> <PUBCHEM_SHAPE_MULTIPOLES>
335.89
5.81
3.72
1.56
2.66
5.79
0.01
-6.72
0.85
3.19
-0.41
-1.49
-0.49
-0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
674.037

> <PUBCHEM_SHAPE_VOLUME>
197.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
