68738899
  -OEChem-04252401353D

 66 69  0     0  0  0  0  0  0999 V2000
   -5.9294   -0.2622   -1.4971 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7251    2.9948   -0.9082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9477    0.0629   -0.3280 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1374    0.7513   -0.2360 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0805    0.2938    0.4341 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9736    1.7407    1.0264 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2280    0.1887    0.9414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1494    0.2003   -1.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7316   -0.0925    0.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9852    1.1705   -1.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3205   -0.1651   -0.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2053    1.1179   -0.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0716   -0.3004    0.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5582    2.3185   -0.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5190   -0.5822    0.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8952    2.6980   -0.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8253    1.8767   -0.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3711    0.6958    0.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4234    0.4725    0.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9645   -1.8996    0.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2959    1.0315    0.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3725    2.0353    1.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2288    2.2453   -0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1351   -0.4154    1.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7730    0.2099    0.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3143   -2.1621    0.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2186   -1.1075    0.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0784   -1.3886    0.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6621   -1.3877   -0.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6999   -2.0390   -0.7994 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3299   -1.6379    0.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5730   -2.9388   -1.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2031   -2.5375    0.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8246   -3.1881   -0.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3895    1.2155    1.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6501   -0.4849    1.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7774   -0.8010   -1.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7824    0.5294   -2.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2550    0.0934    1.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5666   -1.1458    0.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4164    1.1939   -2.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3742    2.1776   -1.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9586    0.6188    1.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6497   -1.1235    1.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1537    2.9834   -1.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1924    3.6399   -1.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0315   -0.0167    0.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0882    1.5031    0.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2699   -2.7302    0.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1240    1.0670   -0.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3335    1.3517    0.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5837    3.0442    0.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5450    2.0307    2.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2821   -0.4551    2.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1046   -0.7546    0.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5214    1.1730    1.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4676    1.0401    0.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6488   -3.1925    0.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8569   -1.4247   -1.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9618   -2.3432    0.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2973   -0.6146    0.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7283   -1.8513   -1.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6369   -1.1358    1.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2786   -3.4449   -2.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1779   -2.7312    0.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5045   -3.8885   -1.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 23  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5 12  2  0  0  0  0
  5 18  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 56  1  0  0  0  0
  7  9  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8 10  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  9 39  1  0  0  0  0
  9 40  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
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 16  2  0  0  0  0
 14 45  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 16 46  1  0  0  0  0
 17 18  2  0  0  0  0
 17 23  1  0  0  0  0
 18 47  1  0  0  0  0
 19 25  1  0  0  0  0
 19 48  1  0  0  0  0
 20 26  2  0  0  0  0
 20 49  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 24 28  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 25 27  2  0  0  0  0
 25 57  1  0  0  0  0
 26 27  1  0  0  0  0
 26 58  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 29 59  1  0  0  0  0
 29 60  1  0  0  0  0
 29 61  1  0  0  0  0
 30 32  1  0  0  0  0
 30 62  1  0  0  0  0
 31 33  2  0  0  0  0
 31 63  1  0  0  0  0
 32 34  2  0  0  0  0
 32 64  1  0  0  0  0
 33 34  1  0  0  0  0
 33 65  1  0  0  0  0
 34 66  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68738899

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
46
1 -0.57
10 0.37
11 0.57
12 0.41
13 0.2
14 -0.15
15 -0.14
16 -0.15
17 0.09
18 0.16
19 -0.15
2 -0.57
20 -0.15
22 0.3
23 0.54
24 0.14
25 -0.15
26 -0.15
27 -0.14
28 -0.14
29 0.14
3 -0.66
30 -0.15
31 -0.15
32 -0.15
33 -0.15
34 -0.15
4 -0.84
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.62
56 0.37
57 0.15
58 0.15
6 -0.73
62 0.15
63 0.15
64 0.15
65 0.15
66 0.15
7 0.3
8 0.3
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 6 donor
3 4 5 12 cation
6 15 19 20 25 26 27 rings
6 28 30 31 32 33 34 rings
6 3 4 7 8 9 10 rings
6 5 12 14 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
0418DF5300000001

> <PUBCHEM_MMFF94_ENERGY>
97.2117

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.597

> <PUBCHEM_SHAPE_FINGERPRINT>
10029044 110 10303812090192422002
10168742 298 17168150035168907234
10533779 1 11242556440462445038
10533779 47 18343866631921701802
10666366 153 18113331990392735604
11146346 40 13623823743442724694
11211813 74 8430315736776536562
11408170 108 18272371945193925086
11456790 92 17346600780893489960
11534866 41 18411422770497905654
11607047 141 18131067152490029512
11638347 137 18343021107458940129
12013929 2 18187359936102980413
12539745 222 18272090453259216617
131240 100 8790877502346442901
13947934 56 18272653407960954369
14202775 3 18262522606644206731
14216079 64 18409449172836744104
14344974 52 8646766699057617225
14359421 15 17968372326950252642
14617042 71 9367342643979887690
15145344 44 12252187364232269270
15247644 1 18340204215933675919
15343295 29 18411980232373964297
15510794 2 18410011040199917975
15538507 75 18272375257378237867
15773879 343 17313099748238290378
16067689 302 18412545380480515070
16758388 162 17775563173607335400
1754911 235 12035451631905853346
19301679 30 18272656706142552292
19315958 150 18270675485421772264
19841028 212 18410291424429035242
20105231 36 18186516592597466946
2026 5 18337951182947087206
20982279 24 18187094948382269107
21102433 48 18130783517308546191
21130935 74 18198337557955421216
21267235 1 18113333115716709132
21362267 313 18273220789698366761
21895431 317 18337387137671744738
22899556 105 18044092351349646586
232437 2 18411699894181244939
23378982 100 16558477391623081601
23569917 315 18335145332025307219
3525247 94 18201434814309456927
4149490 64 18202003273730011655
4561138 5 17632295735584191256
474113 269 18412830187428233464
54039377 194 18335138678518799134
54583773 228 10953744404655843061
57676310 1 17988637533046875614
57828716 42 18341897356945900838
57828716 57 16915114903229925910
6201320 215 17774726356088113105
9937071 3 18412260645180002186

> <PUBCHEM_SHAPE_MULTIPOLES>
668.04
45.13
3.22
1.21
25.64
0.31
-0.2
43.79
4.57
-9.51
-0.76
-0.89
-0.01
2.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
1421.698

> <PUBCHEM_SHAPE_VOLUME>
368.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$