69408536
  -OEChem-04252403153D

 43 45  0     0  0  0  0  0  0999 V2000
   -2.2843   -1.9204   -0.4296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1431    1.8515    1.5576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0201    1.1382    1.7026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4261   -0.5240   -1.1496 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1595    0.0085    1.0257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1197    0.9495   -0.6193 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6768    1.2025   -0.2890 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2385   -1.3104    0.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3790    0.6411    1.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0715   -1.9250    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0427    0.7127    1.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2781    0.0386    0.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2128   -1.2057    0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2461    1.1502    0.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4579   -2.0107    0.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1522   -3.2254   -0.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5203   -3.2982   -0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5617    0.7673    0.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3672   -3.9062   -0.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5479    0.6712    0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7497    2.1026   -0.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3534    1.1446   -0.7705 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5549    2.5760   -1.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8569    2.0970   -1.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3761    1.6340   -0.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5133    0.6402   -0.7689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1215    1.4976    2.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9054   -0.0486    2.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3855   -1.6222    0.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7304   -3.7343   -0.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4681   -3.8275   -0.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4093   -4.9093   -1.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9639   -0.0505    0.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7422    2.4952   -0.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6404    0.5974   -1.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0906   -1.3874   -0.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3692    0.7763   -0.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1691    3.3192   -2.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4845    2.4671   -2.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4943    2.4121   -0.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3570    2.0952   -1.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7360    2.1733    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5258    0.6526   -0.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 36  1  0  0  0  0
  2 11  2  0  0  0  0
  3 18  2  0  0  0  0
  4 26  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6 18  1  0  0  0  0
  6 25  1  0  0  0  0
  6 35  1  0  0  0  0
  7 26  1  0  0  0  0
  7 42  1  0  0  0  0
  7 43  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  2  0  0  0  0
  9 14  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 14 20  2  0  0  0  0
 14 21  1  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
 16 19  1  0  0  0  0
 16 30  1  0  0  0  0
 17 19  2  0  0  0  0
 17 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 22  1  0  0  0  0
 20 33  1  0  0  0  0
 21 23  2  0  0  0  0
 21 34  1  0  0  0  0
 22 24  2  0  0  0  0
 22 37  1  0  0  0  0
 23 24  1  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 25 26  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69408536

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
30
54
53
60
21
46
16
2
38
58
22
32
13
47
43
44
45
34
36
6
57
49
42
9
50
17
31
62
10
48
28
14
35
12
11
23
51
18
33
61
5
20
55
56
27
15
26
3
37
41
25
39
40
59
4
52
19
8
24
29
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.53
10 0.03
11 0.62
12 0.03
13 0.05
14 -0.14
15 -0.15
16 -0.15
17 -0.15
18 0.62
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 0.36
26 0.57
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.37
36 0.45
37 0.15
38 0.15
39 0.15
4 -0.57
42 0.37
43 0.37
5 -0.48
6 -0.73
7 -0.8
8 0.12
9 0.44

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 donor
1 7 donor
6 14 20 21 22 23 24 rings
6 5 8 10 11 12 13 rings
6 8 10 15 16 17 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
21

> <PUBCHEM_CONFORMER_ID>
0423171800000001

> <PUBCHEM_MMFF94_ENERGY>
78.2186

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.697

> <PUBCHEM_SHAPE_FINGERPRINT>
10693767 8 17775281617189711630
11045515 52 17473550144529187846
11135609 187 18413386544744369145
12633257 1 13768206172488179852
12730499 353 18411983563812286923
12788726 201 17614841142885027034
12895836 83 18190745426087510244
133893 2 18124053242497009994
13540713 5 17771634455658171401
13583140 156 17458911431157667683
13836976 161 18410006624646464048
13911987 19 18338530740658073949
14790565 3 18195528327453502497
14863182 85 17773861031160932306
15475509 35 11959719508620698405
15849732 13 18262225661220662754
15961568 22 17676205754066537917
16752209 62 18197213870357870610
167882 2 18336832987715149182
19591789 44 18053951932774003667
21304303 94 17917998247849620086
21344244 181 17274832397021172990
21344244 246 18271250413606608478
21756936 100 17170121584794032912
22149856 69 18343305852092576195
22393880 68 17845923152141453951
22907989 373 17764602305846725214
23366157 5 18191586354650480195
23419403 2 17468251795879923338
23559900 14 18270106903959221059
25147074 1 17845100558588077785
2838139 119 17676198095833815733
3298306 158 18342737459228875023
46194498 28 18189611640815319621
474 4 18334294257983900106
57527295 17 16701200615780617296

> <PUBCHEM_SHAPE_MULTIPOLES>
496.65
11.23
3.85
1.37
12.54
3.95
0.15
-9.25
-4.86
-3.23
-1.31
-0.32
-0.73
-1.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
1080.758

> <PUBCHEM_SHAPE_VOLUME>
267.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$