3883
 OpenBabel05082101303D

 39 41  0  0  1  0  0  0  0  0999 V2000
    1.2842    2.6982   -1.0993 S   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0279   -2.2655   -0.0541 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4046   -2.3780   -1.7424 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1696   -2.0139    0.2720 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7294    0.3656    0.4646 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2343    2.2687   -2.0880 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6065    0.2858   -1.5938 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6689    0.9661    0.5212 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2658    0.7410    1.5493 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4534    2.9019    0.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3751    1.7004    0.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6992    1.6351    0.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2379    1.2423   -0.6893 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3229   -0.6715   -0.9224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3479   -0.2239    0.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4204    0.4999    0.8146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3434    2.7360   -0.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9326   -1.8544   -1.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8000   -0.5147    1.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0163   -0.9893    1.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4671   -0.3474    1.8749 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5932   -2.6036   -0.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6356   -2.1806    0.9677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0053   -0.2571   -0.7887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1574   -1.7412   -0.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1189    3.8316    0.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2235    3.0626    1.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3901    0.2826   -2.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4328    2.6275   -0.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1786    3.7105    0.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9992    2.7592   -1.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8983   -2.1806   -2.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3373   -1.3920    1.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0541   -0.6694    2.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0602   -1.1039    2.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0826   -3.5329   -0.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1566   -2.7846    1.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2197   -0.0422   -1.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9403    0.1641   -1.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  6  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 25  1  0  0  0  0
  3 25  1  0  0  0  0
  4 25  1  0  0  0  0
  5 16  1  0  0  0  0
  5 24  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 28  1  0  0  0  0
  8 13  2  0  0  0  0
  8 15  1  0  0  0  0
  9 11  2  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 15 20  2  0  0  0  0
 16 19  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 22  1  0  0  0  0
 18 32  1  0  0  0  0
 19 21  2  0  0  0  0
 19 33  1  0  0  0  0
 20 23  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 23  2  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 24 25  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3883

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 0.3
10 0.34
11 0.17
12 -0.14
13 0.2
14 -0.15
15 0.23
16 0.08
17 0.14
18 -0.15
19 -0.15
2 -0.34
20 -0.15
21 0.16
22 -0.15
23 -0.15
24 0.28
25 1.02
28 0.27
3 -0.34
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
4 -0.34
5 -0.36
6 -0.5
7 0.03
8 -0.57
9 -0.62

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 5 acceptor
1 6 acceptor
1 7 donor
1 9 acceptor
3 7 8 13 cation
5 7 8 13 14 15 rings
6 14 15 18 20 22 23 rings
6 9 11 12 16 19 21 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
25

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
00000F2B00000030

>  <PUBCHEM_MMFF94_ENERGY>
68.6129

>  <PUBCHEM_FEATURE_SELFOVERLAP>
40.704

>  <PUBCHEM_SHAPE_FINGERPRINT>
10042902 136 18272663307454305414
10062212 137 18189341173323031657
10670039 82 9150877391815164370
11552529 35 18126849283866629208
12363563 72 18339089202702311328
12422481 6 17987260875420132531
12553582 1 17605293787083778152
13583140 156 16987698131347108592
14251751 18 18343014459060828826
14251757 17 17459469038577791763
14341114 328 12894772732590881594
14429115 67 18342739628287644550
14848178 5 18131059446579975015
14848178 96 7853588906426754803
14950920 106 13398640419713729095
15163728 17 11530761453544259201
151778 21 9078849479900261460
15238133 3 11025783319738569782
15342168 16 9295298218284757025
16752209 62 17024592188293541280
19141452 34 18197784297422320281
20567600 234 11023836067867206019
20626108 58 18343297093499023458
20775438 99 17832691740787833243
20775530 9 18341898484702152902
21069387 34 18408047307589188048
21315759 227 18044934812245366611
21315764 21 14851877003103911314
21503847 285 8862676702292428608
21756936 100 7997388504917023218
21864079 5 11097856323612766199
23559900 14 18191590753588268400
2637199 183 8214146274297724928
3027735 51 17460872878413285346
392239 28 15267044940067737558
44062 13 18337673018993736909
46194498 28 15287360706418310478
463206 1 18410015429150651299
49207404 50 13254528538783380104
6438754 60 18040989635686099563
6442390 28 10663809815235204604
76465 3 18412824672663584904
88748 71 18410300245896546523
9709674 26 18334022713119452952

>  <PUBCHEM_SHAPE_MULTIPOLES>
469.83
9.83
3.46
1.71
0.08
0.59
0.11
-10.28
1.6
1.13
1.07
-0.26
-0.08
-1.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1011.991

>  <PUBCHEM_SHAPE_VOLUME>
261.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
