154257
  -OEChem-09272321033D

 69 73  0     0  0  0  0  0  0999 V2000
   -2.7351    2.2499    0.7044 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7687    3.5689   -1.4660 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2457   -5.7059    0.2847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9918    0.9976   -0.4883 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1931    0.0111    0.6521 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6540    0.8232    0.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8848    1.4195   -1.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0140    0.1186    0.8142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4500    0.2026   -2.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1313   -1.0500   -0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5197   -0.5907   -1.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8563    1.9111   -0.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8242    1.3410    0.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2622   -1.0235   -0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0331    1.0276    0.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1755   -0.6779   -1.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6716    0.6181   -0.8809 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3320    0.0434    1.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9927    0.6264    1.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4815   -2.2354   -0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2830    2.2653    0.8950 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6056    1.4848   -1.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5748   -1.5000   -2.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5046    1.7137    0.9807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8935    1.7909    0.7773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1609    0.0074    2.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8655    2.7259   -0.8904 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2133    3.1082    0.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3594    2.3364    0.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4137    0.5530    1.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9922   -3.3127    0.6248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2242   -2.3170   -0.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2399   -4.4804    0.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4718   -3.4847   -0.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9797   -4.5664    0.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7818    1.7872    1.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0120    0.2040    1.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3241    1.9907   -2.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6796    2.0886   -1.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8098    0.8482    0.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1923   -0.2543    1.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8842    0.5454   -3.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6279   -0.4717   -2.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9253   -1.7155    0.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2100   -1.6433   -0.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7685   -1.4750   -2.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4380    0.0077   -1.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3593    2.0548   -1.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1736    2.9104   -0.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2242    1.2298    1.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5051    0.3619    0.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2601   -0.9765    2.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8365    0.6304    2.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7893    2.5749    1.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1221    1.1983   -2.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0946   -0.9084   -3.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2451   -2.3058   -2.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7009   -1.9500   -2.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7480    2.3209    0.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0972   -0.8969    2.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    4.0738    0.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4333    3.2441   -0.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2837    0.0555    2.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9726   -3.2605    1.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8148   -1.4824   -1.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6468   -5.3160    1.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5093   -3.5453   -1.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8293    4.3794   -0.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7493   -6.3488    0.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 24  1  0  0  0  0
  2 27  1  0  0  0  0
  2 68  1  0  0  0  0
  3 35  1  0  0  0  0
  3 69  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 36  1  0  0  0  0
  6 37  1  0  0  0  0
  7  9  1  0  0  0  0
  7 38  1  0  0  0  0
  7 39  1  0  0  0  0
  8 10  1  0  0  0  0
  8 40  1  0  0  0  0
  8 41  1  0  0  0  0
  9 11  1  0  0  0  0
  9 42  1  0  0  0  0
  9 43  1  0  0  0  0
 10 11  1  0  0  0  0
 10 44  1  0  0  0  0
 10 45  1  0  0  0  0
 11 46  1  0  0  0  0
 11 47  1  0  0  0  0
 12 13  1  0  0  0  0
 12 48  1  0  0  0  0
 12 49  1  0  0  0  0
 13 50  1  0  0  0  0
 13 51  1  0  0  0  0
 14 16  2  0  0  0  0
 14 20  1  0  0  0  0
 15 17  2  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 16 23  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 25  2  0  0  0  0
 19 26  1  0  0  0  0
 20 31  2  0  0  0  0
 20 32  1  0  0  0  0
 21 28  2  0  0  0  0
 21 54  1  0  0  0  0
 22 27  2  0  0  0  0
 22 55  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
 24 29  2  0  0  0  0
 24 30  1  0  0  0  0
 25 29  1  0  0  0  0
 25 59  1  0  0  0  0
 26 30  2  0  0  0  0
 26 60  1  0  0  0  0
 27 28  1  0  0  0  0
 28 61  1  0  0  0  0
 29 62  1  0  0  0  0
 30 63  1  0  0  0  0
 31 33  1  0  0  0  0
 31 64  1  0  0  0  0
 32 34  2  0  0  0  0
 32 65  1  0  0  0  0
 33 35  2  0  0  0  0
 33 66  1  0  0  0  0
 34 35  1  0  0  0  0
 34 67  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
154257

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
43
1 -0.36
12 0.27
13 0.28
14 -0.2
15 -0.15
16 -0.18
18 0.4
19 -0.14
2 -0.53
20 0.05
21 -0.15
22 -0.15
23 0.18
24 0.08
25 -0.15
26 -0.15
27 0.08
28 -0.15
29 -0.15
3 -0.53
30 -0.15
31 -0.15
32 -0.15
33 -0.15
34 -0.15
35 0.08
4 -0.81
5 0.05
54 0.15
55 0.15
59 0.15
6 0.27
60 0.15
61 0.15
62 0.15
63 0.15
64 0.15
65 0.15
66 0.15
67 0.15
68 0.45
69 0.45
7 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 donor
1 3 donor
1 4 cation
1 5 cation
5 5 14 15 16 17 rings
6 15 17 21 22 27 28 rings
6 19 24 25 26 29 30 rings
6 20 31 32 33 34 35 rings
7 4 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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>
11

> <PUBCHEM_CONFORMER_ID>
00025A9100000001

> <PUBCHEM_MMFF94_ENERGY>
95.1605

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.84

> <PUBCHEM_SHAPE_FINGERPRINT>
10462385 53 18334869337911572275
10930396 42 18123179110661018530
11103572 155 18339930291445265577
11377469 6 17346878927967566969
11443803 9 18263072358020371672
11966995 16 18198316561052328351
13150687 139 18339093648695082972
13165054 146 18044381754482447644
1361 2 18410015446219743728
13782708 43 16343407459229364825
14675020 138 18270948103674499296
15324884 4 17901145003129427536
15484559 13 18343301479325608652
15705408 1 17905913391622118478
17134984 74 18412538813016102643
18365409 1 18195813096300793262
19304144 158 17968365789313604525
19315092 285 18057319492139705064
19319366 153 18341886372883822326
20587220 46 15769490928838623558
21133410 52 18051969226301584694
21360442 67 18409450310502197059
21599406 157 18262228908079126517
23516275 137 16772420416044041463
23522609 53 17916607340482921401
27425 322 17532095067532820560
3103668 31 17905893926203299115
404807 78 18188504569993082635
513532 50 17386570146193026730
6057620 51 18272094919998934529
6058803 2 17841165354484812992

> <PUBCHEM_SHAPE_MULTIPOLES>
692.71
21.23
5.44
1.87
52.05
8.1
-0.44
-11.65
-12.05
-8.17
0.27
0.36
-0.29
-1.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
1506.651

> <PUBCHEM_SHAPE_VOLUME>
379.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$