39147
 OpenBabel05082101303D

 49 50  0  0  1  0  0  0  0  0999 V2000
    3.6972    1.2720   -1.7493 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4675    1.7203    0.4189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6954   -0.0364   -0.3481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3527   -2.0230   -1.4473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2418    0.1673    0.2165 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2404    1.7666   -0.4891 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1422    1.2428    0.6269 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7935    1.3231   -0.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1473   -0.2860    0.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6636   -0.1328    0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7634   -0.8788    0.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3984   -0.7380    0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3082    0.9045    0.8804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5812   -2.2229    0.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3715   -0.6813   -1.9429 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4833    0.0802   -1.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9882   -0.0662   -1.7424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2292   -2.0715    0.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3207   -2.8143    0.8799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9953    0.9726    2.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3654    2.3176    0.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6426    0.1842    0.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2986    2.8587   -0.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7990    1.6385    1.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2305    1.5136   -1.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3560    1.9245    0.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6454   -0.6070    1.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7499   -0.6899   -0.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4248   -2.8163    1.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5955   -0.7306   -3.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4096   -0.4607   -1.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5325    1.0635   -1.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1719   -0.7607    0.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9700    0.9616   -2.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2366   -0.6476   -2.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7432   -2.5473    0.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1903   -3.8521    1.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4850    0.3264   -1.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7619    1.4105   -0.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7675    1.5316    2.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0365    1.4714    2.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9416   -0.0285    2.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8118    2.3597   -0.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3727    2.7821    0.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9895    2.9637    0.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4137    0.6029    1.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5730   -0.8847    0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0309    0.2916   -0.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4827   -2.0100   -0.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 38  1  0  0  0  0
  2  7  1  0  0  0  0
  2 39  1  0  0  0  0
  3 12  1  0  0  0  0
  3 17  1  0  0  0  0
  4 15  1  0  0  0  0
  4 49  1  0  0  0  0
  5 13  1  0  0  0  0
  5 16  1  0  0  0  0
  5 33  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  6  0  0  0
  7  9  1  0  0  0  0
  7 24  1  1  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 18  2  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 19  2  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 30  1  6  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
39147

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.68
10 -0.14
11 -0.14
12 0.08
13 0.27
14 -0.15
15 0.28
16 0.27
17 0.28
18 -0.15
19 -0.15
2 -0.68
29 0.15
3 -0.36
33 0.36
36 0.15
37 0.15
38 0.4
39 0.4
4 -0.68
49 0.4
5 -0.9
6 0.28
7 0.28
8 0.14
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 cation
1 5 donor
4 13 20 21 22 hydrophobe
6 10 11 12 14 18 19 rings
6 6 7 8 9 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <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>
000098EB0000003C

>  <PUBCHEM_MMFF94_ENERGY>
64.8975

>  <PUBCHEM_FEATURE_SELFOVERLAP>
60.929

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 16773791468531271777
10670039 82 16988294062159600417
10906281 52 18268436909802036308
11370993 144 17750236898751444673
11640471 11 18131070398830741971
11796584 16 16056882438359560310
12107183 9 17689716360022630849
12236239 1 18202278096070892907
12363563 72 14707222019538498101
12390115 104 18118694442267474988
12596602 18 18343584045197411651
12633257 1 16732707185292653233
12644460 14 18041548162260880530
12788726 201 17844509193427139967
12892183 10 18261120617400825937
12916748 109 17060626598734261409
13583140 156 18411422830278424369
13944108 23 12384543103676548323
14251757 17 15123517999086060597
14251764 38 17626932424842436288
14251764 75 17680441240719463460
14341114 328 18271534126429377219
14739800 52 17488719260512165090
14790565 3 18261682583543856588
15342168 16 18187090588926867421
15842332 3 18129073707021278047
1813 80 17838623253858629814
18186145 218 18335693949561390150
18785283 64 17894635842421095686
20739085 24 18114186281152909692
21503847 285 18269275668757265986
21618674 53 18273212010637149971
21756936 100 18271805778066918578
22849341 161 18054228726690204522
23557571 272 15051149291003259551
23558518 356 17838331144373582253
23559900 14 15285914685345558050
2838139 119 16770680035746681656
341906 21 16988268803466968657
38570 142 18268451138379516868
4340502 62 18334023795804503219
458136 41 18114185237417918854
474 4 18335698368702779880
49207404 50 17458348532717316914
5104073 3 18189321528796553106
5161694 15 14117794717654735255
57527293 21 16153716456728130299
5895379 119 16845573093492714600
59682541 52 11599726104784553017
59755656 520 18410857702618301974
633830 44 18412545435739492590
7495541 125 15502376729749453724

>  <PUBCHEM_SHAPE_MULTIPOLES>
424.29
11.01
2.47
1.69
4.89
0.83
-0.27
-6.32
3.26
-1.7
0.36
1.61
0.01
-1.72

>  <PUBCHEM_SHAPE_SELFOVERLAP>
875.744

>  <PUBCHEM_SHAPE_VOLUME>
243.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
