19137
 OpenBabel05082101303D

 29 29  0  0  0  0  0  0  0  0999 V2000
   -3.2453   -0.5704    0.7095 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9701    1.2520   -0.4244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2794   -0.0443   -1.3237 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1669    0.1328   -0.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7213   -0.0546   -0.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0882    0.0430    0.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1770   -1.3304   -0.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0424    1.0512    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5497    0.2382    0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1609   -1.5043    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3804    0.8774    0.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9396   -0.4004    0.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4784   -0.8932    0.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1509    0.1148   -0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9526    1.0883    0.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4570   -0.6181   -1.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2947    1.1008   -1.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9708   -0.9309    0.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8332    0.8023    1.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7757   -2.1965   -0.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3854    2.0498    0.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5911   -2.5020    0.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9664    1.7484    0.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4980   -0.6442    0.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4643   -1.0515    1.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1655   -1.8019   -0.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4648    0.5595    1.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7089    1.5535    0.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3072    1.8707    1.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2  9  2  0  0  0  0
  3 14  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
  7 20  1  0  0  0  0
  8 11  2  0  0  0  0
  8 21  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  2  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
19137

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
33
16
26
123
114
94
91
73
98
130
81
24
95
128
90
126
36
52
112
4
107
127
6
121
19
38
21
131
48
15
109
120
68
51
9
100
43
79
62
34
78
97
93
42
119
75
28
69
60
116
103
10
122
72
32
58
118
65
56
50
125
80
53
11
84
101
45
55
66
102
64
96
92
17
31
57
41
115
70
44
106
63
61
59
88
29
7
14
35
47
13
23
74
25
85
83
77
87
30
67
124
71
99
82
39
49
113
12
104
18
40
86
3
22
111
37
76
8
5
27
89
105
54
20
46
2
129
117
108
110

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.23
10 -0.15
11 -0.15
12 0.08
13 0.06
14 0.66
15 0.06
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
3 -0.57
4 0.14
5 -0.14
6 0.06
7 -0.15
8 -0.15
9 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 3 acceptor
6 5 7 8 10 11 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
00004AC100000010

>  <PUBCHEM_MMFF94_ENERGY>
43.9144

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11287383 113 13901899029709146378
11401426 45 18202282494217676277
117890 112 18272653432828567432
12119455 92 17346597465305226926
12236239 1 18113058251121298248
124424 183 17894911849746014019
13533116 47 18261671476979520546
13675066 3 17676209099766276674
14123238 8 8718825396959714264
17834072 33 16773791536860351520
17834076 25 18343302556992803473
19489759 90 16702303438163514539
200 152 16702300161203590295
23402539 116 17988918964028153573
23402655 69 17561085761519923305
23557571 272 13686032976895229083
23559900 14 18412547643758669280
265663 24 17132393921412345222
300161 21 18335697295720520148
351380 180 17704068495494879712
366044 4 18342739619692506703
4072396 5 18338509751173419394
42 15 18186240623995384026
42788 4 18409449184851259848
5104073 3 18261392308162455680
5374978 207 18410006642259051512
542803 24 18412827988505061268
69090 78 17846495941606572070

>  <PUBCHEM_SHAPE_MULTIPOLES>
291.09
11.38
1.27
0.86
5.46
0.13
0.09
-1.92
-0.87
-0.01
-0.03
-0.33
0
-0.51

>  <PUBCHEM_SHAPE_SELFOVERLAP>
592.729

>  <PUBCHEM_SHAPE_VOLUME>
168.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
