3365
  -OEChem-05052406073D

 34 36  0     0  0  0  0  0  0999 V2000
    0.1203    0.8123   -2.3583 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0743    4.5194    0.5816 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0390   -1.7461    1.0352 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5378   -1.2646   -0.2988 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5840   -1.2224   -0.3378 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1935   -0.1262   -0.5079 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1060   -2.1001    0.5126 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2912   -1.5100    0.9456 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3879   -0.2176    0.3002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0448   -1.0408   -0.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2615   -1.5086   -0.9709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3185   -1.5229   -1.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0121    0.4352   -0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0701    1.2987   -1.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0651    0.9512    1.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0999    2.6786   -0.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0353    2.3308    1.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1775   -2.0854    0.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3303   -0.1116   -0.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0471    3.1946    0.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2581   -0.3221    0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2084   -1.4422    0.8772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3478   -1.0821   -1.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2189   -2.5985   -1.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3788   -1.0742   -2.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964   -2.6128   -1.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0621   -2.6997    0.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1333    0.3145    2.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1635    3.3508   -1.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0776    2.7336    2.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8147   -3.0570    0.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0869    0.7214   -1.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0336    0.4247    0.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9025   -1.8680    1.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 20  1  0  0  0  0
  3 10  1  0  0  0  0
  3 27  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 19  1  0  0  0  0
  6 21  2  0  0  0  0
  7 22  2  0  0  0  0
  8 18  2  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 28  1  0  0  0  0
 16 20  2  0  0  0  0
 16 29  1  0  0  0  0
 17 20  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3365

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.19
10 0.42
11 0.26
12 0.26
13 -0.14
14 0.19
15 -0.15
16 -0.15
17 -0.15
18 0.04
19 0.04
2 -0.19
20 0.19
21 0.37
22 0.37
27 0.4
28 0.15
29 0.15
3 -0.68
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
4 0.31
5 0.31
6 -0.71
7 -0.71
8 -0.57
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 acceptor
1 3 donor
3 4 8 18 cation
3 5 9 19 cation
3 6 8 21 cation
3 7 9 22 cation
5 4 6 8 18 21 rings
5 5 7 9 19 22 rings
6 13 14 15 16 17 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00000D2500000001

> <PUBCHEM_MMFF94_ENERGY>
39.5343

> <PUBCHEM_FEATURE_SELFOVERLAP>
51.22

> <PUBCHEM_SHAPE_FINGERPRINT>
10162869 55 18131074832429274099
12035759 4 18045815418295862356
12788726 201 18336273336333287626
13004483 165 18338511928663816371
13132413 78 18343868835435271789
13134695 92 18411412951563220175
13294875 104 17627235902551228609
133893 2 17836336600020522414
14170010 4 18341606071113262379
14178342 30 17976245843363482554
14787075 74 18115027523385778474
14790565 3 17833551580450594280
14955137 171 18127994072333277670
15163728 17 12030962415633847395
15238133 3 18267891418679215569
16945 1 18200587107037561847
17876694 64 18115603547129913580
17980427 23 16988272192465158055
18785283 64 17829896781991876737
20510252 161 18338791192175558978
20600515 1 18202012048516878934
20671657 1 18052261983850147135
21041028 32 18411143545613630401
21330990 113 17988084378815342778
21524375 3 10447929460132510134
23175994 123 18410859854360052463
23419403 2 18264464308884995852
23557571 272 18268150868615278550
23558518 356 17691403010242720143
305870 269 17764869491298540501
3286 77 18263086685793770063
350125 39 17983302530291363862
633830 44 12612752415093030935
7364860 26 18124034791354383617
81228 2 18122364383788439051
9981440 41 16907727257735503762

> <PUBCHEM_SHAPE_MULTIPOLES>
402.45
6.4
3.7
1.36
0.13
4.63
0.28
-5.73
-1.66
-0.13
-0.72
0
0.33
-0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
876.836

> <PUBCHEM_SHAPE_VOLUME>
220.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$