69677610
  -OEChem-04242418173D

 43 43  0     0  0  0  0  0  0999 V2000
   -4.6003    0.1962   -0.5817 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7885    1.7421    0.7904 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1755   -2.0539   -1.5305 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5722   -0.0447    0.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9045   -0.6855    0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4035   -1.0324    0.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1238    0.2422    0.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8996   -0.3330    0.9382 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4354   -0.4669   -0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1032   -1.2805    1.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6150    0.5083   -0.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4153   -0.6430    1.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9501   -0.1429   -0.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9254    0.4518    0.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1287    0.8162   -0.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9137    1.4001   -1.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4024    2.3389   -0.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9093   -1.0130   -1.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3462    0.7693   -0.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6825    0.4122    1.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7991   -1.1186   -0.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1032   -1.5251    0.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2880   -1.4954   -0.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6199   -1.8371    1.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9515    1.0603   -0.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.6996    1.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1056    0.4667    0.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7699    0.1474    1.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6124   -1.2839    0.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3571   -0.9146   -1.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8611   -2.1018    1.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2494   -1.7367    0.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4212    1.3379   -0.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6928    0.9444    0.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1811   -1.4206    1.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2661   -0.2218    2.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8837   -0.5621   -1.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1436   -0.9815    0.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2493    1.2253    0.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0542    0.2989   -0.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9876    1.6503   -1.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4529    1.4887   -2.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4450    3.4140   -0.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
  1 18  1  0  0  0  0
  2 14  2  0  0  0  0
  2 17  1  0  0  0  0
  3 18  3  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 17  2  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69677610

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 0.4
12 0.18
14 0.01
16 -0.3
17 0.08
18 0.46
2 -0.57
3 -0.56
42 0.15
43 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 15 hydrophobe
1 3 acceptor
3 1 2 14 cation
3 1 3 18 cation
5 1 2 14 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0427322A00000001

> <PUBCHEM_MMFF94_ENERGY>
1.2858

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.414

> <PUBCHEM_SHAPE_FINGERPRINT>
11089746 13 18333448759860453280
11315181 36 17675927620552601491
12091667 2 18408609171047849842
125118 31 17895201043676391484
13288520 33 12391509776478521371
14729087 3 18113900464433644040
15183329 4 18343299241510256986
15461852 350 18272654584523069430
15716309 27 11527947859503111426
17093844 174 12396297079854306087
1754908 1 9439122002231852428
17780758 139 8574714607125775767
18643901 69 17560795581203907551
18927931 339 14189577433891175507
19489759 90 18410573989615334139
195137 175 17313395543695605772
20281389 69 17240484693541555208
21054139 6 14261349137953112860
21150785 3 18273214222882768214
21307412 95 17415534736630409751
21315763 191 10087637130434903594
22288116 15 18271525394165311102
23081809 10 18260260824909170442
23198884 109 18334855017498868559
270888 7 17606111785270483669
2838139 119 18186523211247552052
328310 630 17168156671377864516
531348 171 18199186196354368247
6328613 192 17677060130989509292

> <PUBCHEM_SHAPE_MULTIPOLES>
355.49
23.44
1.72
1.22
54.36
0.59
-0.17
6.59
-7.82
-3.38
-0.19
-2.06
-0.35
-0.67

> <PUBCHEM_SHAPE_SELFOVERLAP>
686.301

> <PUBCHEM_SHAPE_VOLUME>
214.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$