596
 OpenBabel05082101303D

 30 31  0  0  1  0  0  0  0  0999 V2000
   -1.1166    0.9265    1.0674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2823   -2.5937    0.5967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5637   -0.9645   -0.7626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5176    1.4308   -1.6258 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1611    1.9386    1.1958 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8640   -0.2345    0.4784 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8932    1.0021    0.0671 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6636    0.0373   -1.0917 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3234   -1.2537    0.1372 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6993   -0.6483    0.3095 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4677   -0.3566    1.0182 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3895    0.8384    0.4019 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2852    1.5624   -0.9359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4123   -1.3183   -0.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6205    0.9564    0.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6336   -1.2940   -0.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3970   -0.0290   -0.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0546   -1.2365   -0.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1533   -1.0136    1.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3794   -0.7321    2.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1486    1.3364    1.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4699    1.1784   -1.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0853    2.6268   -0.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9353   -3.0978    0.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4306   -0.5729   -0.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8603   -2.2439   -0.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5076    0.5722   -2.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0762   -2.1413   -1.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2205    0.8808   -1.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0820   -0.7455   -1.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 24  1  0  0  0  0
  3 10  1  0  0  0  0
  3 25  1  0  0  0  0
  4 13  1  0  0  0  0
  4 27  1  0  0  0  0
  5 15  2  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 15  1  0  0  0  0
  7 17  2  0  0  0  0
  8 17  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  6  0  0  0
 10 12  1  0  0  0  0
 10 19  1  1  0  0  0
 11 20  1  1  0  0  0
 12 13  1  0  0  0  0
 12 21  1  1  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  2  0  0  0  0
 14 26  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
596

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.56
10 0.28
11 0.58
12 0.28
13 0.28
14 -0.04
15 0.84
16 -0.14
17 0.49
2 -0.68
24 0.4
25 0.4
26 0.15
27 0.4
28 0.15
29 0.4
3 -0.68
30 0.4
4 -0.68
5 -0.57
6 -0.47
7 -0.66
8 -0.85
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 7 donor
1 8 donor
5 1 9 10 11 12 rings
6 6 7 14 15 16 17 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

>  <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>
0000025400000043

>  <PUBCHEM_MMFF94_ENERGY>
60.5779

>  <PUBCHEM_FEATURE_SELFOVERLAP>
60.996

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 17822561721217423941
10608611 8 18410574028301831120
11206711 2 18411136948206188631
12138202 97 18334858315991456330
12186901 62 18114185237412273711
12824470 246 14332829500960104669
13299463 15 18342742943875478440
13764800 53 16805614612004385609
15775835 57 18041279859589903725
15906896 17 16413811288519636225
16945 1 18412543249200218739
17844478 74 18188787140038065611
18186145 218 18342733001358620977
18619055 16 18265617589445532058
19868273 293 18040713649571714416
200 152 17275387603132383502
20201158 50 18272657865298061778
20361792 2 15697994145802139817
20871999 31 18410292510623172645
22802520 49 18268151035828716307
22926399 65 18114184107772785876
23402539 116 17703235014415659356
23402655 69 18342740663353618541
23557571 272 18187370973477880247
23559900 14 18343026571812426582
25 1 18267305339656712819
2748010 2 17836925972586498178
305870 269 17168421554384467330
4028521 119 18187361021679823181
81228 2 18045784756603762579
8809292 202 18339371880191146538

>  <PUBCHEM_SHAPE_MULTIPOLES>
305.56
6.48
1.96
1.17
2.93
0.37
0.15
-0.71
3.07
-0.76
-0.12
-0.36
-0.37
0.85

>  <PUBCHEM_SHAPE_SELFOVERLAP>
646.219

>  <PUBCHEM_SHAPE_VOLUME>
168.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
