69439150
  -OEChem-04262403363D

 73 77  0     0  0  0  0  0  0999 V2000
   -6.0023    1.1255    3.0687 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7177   -0.5342    2.5007 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2268    1.4803    1.8647 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    2.2503   -0.8126 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7990   -0.5180   -1.2278 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9738    1.1042   -1.4069 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3437   -2.7234   -0.5452 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2681   -0.2533   -1.5155 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8855    3.7635   -0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6751    2.6217    0.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8263    4.8868   -0.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5527    3.1261    1.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7039    5.3873    0.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4802    4.2484    1.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0573    3.2434   -1.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3076    1.7445   -1.9315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3112    0.7046   -1.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1233   -1.4176   -0.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8688    0.1811   -1.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4800   -1.1335   -0.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7177   -3.0917   -0.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2188    0.5033   -0.8968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4245   -2.0904   -0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4904   -2.6946    0.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1642   -0.4426   -0.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7669   -1.7410   -0.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9425   -3.1035    0.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5579   -0.0697   -0.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8745   -2.3652   -0.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3476   -4.2380    1.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0921    0.4304    0.7968 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2115   -2.7614   -0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4644   -1.1470   -0.9293 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6848   -4.6343    1.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6168   -3.8960    0.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4420    0.7634    0.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2754    0.6204    2.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5770    0.0815   -1.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2058    0.5885   -0.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2032    4.1847    0.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9982    1.8574    0.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3084    2.1276   -0.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4678    4.5285   -1.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2430    5.7249   -0.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1470    2.2973    2.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9158    3.4873    2.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0757    5.8800    1.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037    6.1424    0.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0450    4.6311    2.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2124    3.8497    0.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7245    2.8077   -2.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5334    4.0845   -1.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4722    2.6676   -0.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7730    2.5648   -2.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9650    1.2857   -2.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1979   -3.2575    0.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1638   -2.6923   -1.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7682   -4.1825   -0.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5393    1.5186   -1.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1604   -3.1174   -0.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4076   -1.6201    0.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0114   -3.1620    1.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4886   -2.4903    0.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332   -4.8255    1.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9500   -2.1983   -0.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9265   -1.4163   -1.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8551   -0.4720   -0.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3403   -0.5629   -1.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0002   -5.5181    1.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6578   -4.2049    0.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9187    1.1601    1.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1283   -0.0737   -2.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2598    0.8411   -0.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 37  1  0  0  0  0
  2 37  1  0  0  0  0
  3 37  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 53  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  2  0  0  0  0
  6 17  2  0  0  0  0
  6 19  1  0  0  0  0
  7 18  1  0  0  0  0
  7 21  1  0  0  0  0
  7 56  1  0  0  0  0
  8 28  1  0  0  0  0
  8 38  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
  9 40  1  0  0  0  0
 10 12  1  0  0  0  0
 10 41  1  0  0  0  0
 10 42  1  0  0  0  0
 11 13  1  0  0  0  0
 11 43  1  0  0  0  0
 11 44  1  0  0  0  0
 12 14  1  0  0  0  0
 12 45  1  0  0  0  0
 12 46  1  0  0  0  0
 13 14  1  0  0  0  0
 13 47  1  0  0  0  0
 13 48  1  0  0  0  0
 14 49  1  0  0  0  0
 14 50  1  0  0  0  0
 15 51  1  0  0  0  0
 15 52  1  0  0  0  0
 16 17  1  0  0  0  0
 16 54  1  0  0  0  0
 16 55  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 25  2  0  0  0  0
 22 59  1  0  0  0  0
 23 26  2  0  0  0  0
 23 60  1  0  0  0  0
 24 27  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 25 26  1  0  0  0  0
 25 28  1  0  0  0  0
 26 63  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  2  0  0  0  0
 28 31  2  0  0  0  0
 29 32  2  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  0  0  0  0
 30 64  1  0  0  0  0
 31 36  1  0  0  0  0
 31 37  1  0  0  0  0
 32 35  1  0  0  0  0
 32 65  1  0  0  0  0
 33 66  1  0  0  0  0
 33 67  1  0  0  0  0
 33 68  1  0  0  0  0
 34 35  2  0  0  0  0
 34 69  1  0  0  0  0
 35 70  1  0  0  0  0
 36 39  2  0  0  0  0
 36 71  1  0  0  0  0
 38 39  1  0  0  0  0
 38 72  1  0  0  0  0
 39 73  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69439150

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
67
86
99
134
76
92
105
95
56
53
108
87
28
114
129
127
57
59
20
26
135
103
109
64
40
42
2
118
91
131
46
25
22
49
94
27
93
81
54
41
7
19
130
116
102
39
71
34
101
88
66
9
74
12
136
50
11
61
33
38
30
133
120
52
80
32
62
16
3
23
110
51
69
58
15
125
78
70
83
115
73
21
29
123
113
24
121
72
13
104
37
98
82
79
36
117
44
48
100
128
65
107
111
63
126
8
17
75
47
60
124
45
43
6
89
132
77
5
10
84
55
31
68
85
119
18
35
106
96
97
90
122
4
112
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
43
1 -0.34
15 0.27
16 0.41
17 0.48
18 0.41
19 0.31
2 -0.34
21 0.37
22 -0.15
23 -0.15
24 0.14
26 -0.15
27 -0.14
28 0.31
29 -0.14
3 -0.34
30 -0.15
31 -0.14
32 -0.15
33 0.14
34 -0.15
35 -0.15
36 -0.15
37 1.16
38 0.16
39 -0.15
4 -0.9
5 -0.62
53 0.36
56 0.4
59 0.15
6 -0.62
60 0.15
63 0.15
64 0.15
65 0.15
69 0.15
7 -0.87
70 0.15
71 0.15
72 0.15
73 0.15
8 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 4 cation
1 4 donor
1 7 donor
1 8 acceptor
3 5 6 17 cation
3 5 7 18 cation
6 19 20 22 23 25 26 rings
6 27 29 30 32 34 35 rings
6 5 6 17 18 19 20 rings
6 8 28 31 36 38 39 rings
6 9 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <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>
27

> <PUBCHEM_CONFORMER_ID>
04238EAE00000001

> <PUBCHEM_MMFF94_ENERGY>
100.2985

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.999

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18337950207636148423
11297750 10 17969491616152827244
12440605 4 18194405721845527211
12677640 9 17980476767832932660
12977781 61 17750250247103892323
13383668 251 18187919621090245663
13540713 5 18200861993893630991
13751561 76 17894907417740809170
14739800 52 17917429869136651041
14849402 71 18411421687869792706
15347590 135 17969768698143502370
15400415 2 17904195185561016484
15439362 3 18336259150061570644
15927050 60 18194962083545483054
16096371 109 18336269049835484024
21987483 16 18337115678669206651
22223350 30 17896053176738515402
22311459 1 18338232648832892055
23559900 14 16805617945331517887
249057 25 17846500310131299465
249999 5 18409162247193172148
3411729 13 18342456001975190380
394071 54 18408879646813573922
4149490 64 18335426777617351531
5385378 56 18337667615804007596
58083652 198 18115308864912573827
9896288 288 17761213615416221382

> <PUBCHEM_SHAPE_MULTIPOLES>
755.88
22.13
7.05
1.88
25.36
3.2
-0.98
5.13
-7.53
-25.93
-1.96
2.12
0.78
-0.98

> <PUBCHEM_SHAPE_SELFOVERLAP>
1638.277

> <PUBCHEM_SHAPE_VOLUME>
415.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$