15908
  -OEChem-04242400463D

 28 27  0     0  0  0  0  0  0999 V2000
    3.4622    0.1809   -0.1137 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7929    0.4473   -0.6326 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0953    0.6887   -0.2318 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0409    0.2659    0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2740   -0.8550   -0.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2181   -0.8226   -0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0024   -1.1190    0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2013    1.2620    0.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9445    0.5603   -0.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7303   -0.4555    0.4261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1996   -0.1528    0.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6560    1.2352   -0.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8704    0.2092    1.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6217   -1.8452   -0.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4202   -0.7797   -1.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7041   -1.6643   -0.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3660   -0.9577    0.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6833   -1.9204   -0.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7434   -1.3826    1.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0971   -1.1154    0.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2586    1.2348    0.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1375    1.2048    1.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8176    2.2380    0.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6345   -1.3596   -0.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2628   -0.6542    1.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6988   -0.9938    1.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3304    0.7368    1.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7010    0.0346   -0.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  2  0  0  0  0
  3  9  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15908

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.81
10 0.25
2 -0.55
3 -0.55
4 0.27
6 0.25
7 0.27
8 0.27
9 0.6

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 cation
1 2 acceptor
1 3 acceptor
3 2 3 9 cation

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
00003E2400000001

> <PUBCHEM_MMFF94_ENERGY>
11.4939

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.338

> <PUBCHEM_SHAPE_FINGERPRINT>
12815109 37 17312821589603285947
13237642 15 18334296495761932425
13690532 89 12612751324218128329
14123238 8 17418373610162582509
14251717 144 12107778605955171240
14325111 11 18410569574547111918
14993402 34 13406802107606484898
177051 138 17240484688856249706
17834072 33 17275096267612238517
17834072 8 11240006654440052041
18186145 218 14764338336664678970
18342897 14 17917713517176623417
20671657 53 12251903685235214791
20828058 21 17603305925483721246
21119208 17 12823299009012511848
22485316 2 18040432187975823355
23402539 116 13623522477229981815
23557571 272 17531528664082406181
4047638 21 18131633404834814296
42 15 18186802448292918298
449060 50 18202849850812766223

> <PUBCHEM_SHAPE_MULTIPOLES>
211.43
10.43
1.12
0.77
4.42
0.01
0.02
-0.67
2.93
-0.99
0.05
0.16
-0.01
0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
388.459

> <PUBCHEM_SHAPE_VOLUME>
134.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$