7551
 OpenBabel05082101303D

 25 25  0  0  0  0  0  0  0  0999 V2000
    1.9050    3.0701   -0.8258 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.0175    1.8606    1.9113 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5917   -0.9010   -0.8675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2492   -2.7343    0.3312 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8205   -1.6939    0.6986 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7881   -0.7216    0.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4069    0.5406   -0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1374   -1.0120    0.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3749    1.5126   -0.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1054   -0.0402    0.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7242    1.2222   -0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4183   -1.8681    0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8268   -0.9463   -1.5916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8324   -0.1394   -0.9016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6589    0.5230   -0.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6677    1.3278    0.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3712    0.8552   -0.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4483   -1.9919    0.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1204   -2.4705    1.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1561   -0.2665    0.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4896    1.9694   -0.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6282   -0.5251   -2.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1654   -1.9760   -1.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5773    0.7519    0.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9297    2.2174   -0.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 16  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  2  0  0  0  0
  8 18  1  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  3  0  0  0  0
 15 16  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7551

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.18
10 -0.15
11 -0.15
12 0.78
13 0.48
14 -0.2
15 -0.2
16 0.49
17 0.15
18 0.15
19 0.37
2 -0.29
20 0.15
21 0.15
3 -0.43
4 -0.57
5 -0.55
6 0.12
7 -0.15
8 -0.15
9 0.18

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 4 acceptor
1 5 donor
6 6 7 8 9 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
00001D7F00000031

>  <PUBCHEM_MMFF94_ENERGY>
39.8241

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10465860 228 18271244898367056583
11615756 256 18116713126155678492
12390115 104 17900273197551253020
14123250 116 18125444361082769989
14123260 362 18060704983379164025
14251757 17 13110415485834155401
14787075 74 11314611813120851238
15475509 8 18127429877651223924
18186145 218 18335972121454971150
18219364 16 17822554071563768735
20233049 118 17632569431477711904
20539926 19 18272938206598585105
20739085 24 18192155888904219506
21041028 32 17684352967671729282
21503847 285 18126856997269040631
21524375 3 18343297063909077575
21665062 11 18261392204761642208
22094290 62 18335129925644442644
22182937 141 18336549442400535243
23557571 272 15983952995614039651
25 1 18187635930015723134
4409770 3 15028115175189291815
474 4 18339642248651013099
5104073 3 18042954553876348824
59682541 52 10302967541552264849
7832392 63 18336539525531973846
81228 2 16735515462544369610

>  <PUBCHEM_SHAPE_MULTIPOLES>
316.29
8.51
2.82
1.26
4.99
0.55
-0.11
4.66
-2.08
-0.18
-0.02
1.22
0.28
-1.88

>  <PUBCHEM_SHAPE_SELFOVERLAP>
628.151

>  <PUBCHEM_SHAPE_VOLUME>
187.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
