6322
 OpenBabel05082101303D

 26 25  0  0  1  0  0  0  0  0999 V2000
   -4.5755   -0.1898    0.8247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6629    1.4029   -0.5092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3952   -1.4539   -0.8988 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7032   -0.5365    0.0967 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0147   -0.6972    0.1514 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1284    1.3843   -0.1249 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0155    0.3523    0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2562   -0.5042    0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2919   -0.4863    0.1907 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5275    0.3262   -0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5505    0.3589    0.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8616    0.0434    0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0304    0.8862   -0.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9906    1.1242    0.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2740   -1.0363    1.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2650   -1.2700   -0.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2666   -0.9992    1.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    0.8212   -1.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5362    1.0963    0.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2527   -1.9961   -0.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6389   -2.1333   -0.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3903    0.3534    0.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9810   -1.7029    0.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9302   -0.2628    0.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0824    1.7274   -0.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3925    2.0741   -0.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 22  1  0  0  0  0
  2 11  2  0  0  0  0
  3  9  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  2  0  0  0  0
  5 12  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 12  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  1  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6322

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.65
10 0.25
11 0.66
12 0.55
2 -0.57
20 0.36
21 0.36
22 0.5
23 0.4
24 0.4
25 0.4
26 0.4
3 -0.99
4 -0.7
5 -0.85
6 -0.85
9 0.33

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
1 5 donor
1 6 donor
3 1 2 11 anion
4 4 5 6 12 cation

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
000018B200000011

>  <PUBCHEM_MMFF94_ENERGY>
20.1645

>  <PUBCHEM_FEATURE_SELFOVERLAP>
40.711

>  <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18410004447145745205
10680689 15 18407762547031080579
11062470 55 18342739619723758962
13214271 11 17894630340609999295
14123238 8 18260832613424946235
14325111 11 18411135861700749534
17834076 25 16845576409070049963
18186145 218 17385718119392151474
190213 19 17385443219641131877
20279233 1 15339121255894118830
20645477 70 17917155996505359494
20719005 15 18334577940552532938
20828058 21 12829203365290114346
22485316 2 18272928332579391922
23402539 116 17775560923671900845
23402655 69 18413108360070880740
42788 4 18408042905474484953
449060 50 18413674608031521831
77779 3 18408605872486391106

>  <PUBCHEM_SHAPE_MULTIPOLES>
215.29
10.38
1.14
0.7
4.91
0.11
-0.02
0.94
0.72
-0.16
-0.21
-0.41
-0.07
-0.1

>  <PUBCHEM_SHAPE_SELFOVERLAP>
406.275

>  <PUBCHEM_SHAPE_VOLUME>
131.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
