69971709
  -OEChem-05052420233D

 64 67  0     0  0  0  0  0  0999 V2000
    4.5592    4.1923    0.6443 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5806    4.4001   -0.1296 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2342    3.3903    1.7648 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4684   -2.9322   -2.1840 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0379   -3.0567    0.9053 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8426   -0.9952    0.0974 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6423   -3.5815    0.0362 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5578    2.5090   -0.8990 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830   -3.3103    0.8582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7881   -1.6606    1.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1684   -2.4004   -0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4162   -0.6964    0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3874   -3.9683    1.8457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1109   -4.1049    1.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6672    0.0148   -0.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4136   -4.6284    0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9089   -4.8113   -0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7898    1.2243    0.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3665   -0.1879   -1.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6118    2.2313   -0.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1883    0.8192   -2.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110    2.0288   -1.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7419    3.5247    0.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8653   -2.7296   -1.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6188   -1.4843   -0.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5190   -1.4512    0.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4260   -0.3482   -1.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0335    0.8544   -0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2264   -0.2818    0.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1335    0.8210   -1.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7675    2.0671    0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6437    2.7006    1.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3786    3.8623    1.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2569    3.6409   -0.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2030    4.3480    0.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6756   -4.3501    0.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9345   -3.1586    1.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1899   -1.4517    2.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7139   -1.4487    1.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8450   -2.6767   -1.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2506   -2.5676   -0.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2563    0.3260    0.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9066   -0.7796   -0.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5519   -3.6623    2.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8192   -4.9738    1.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6162   -3.1480    1.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5319   -4.8040    2.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0895   -5.5913    0.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0130   -3.9359   -0.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0690   -5.2272   -1.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3300   -5.5154    0.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2602    1.3874    1.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2840   -1.1111   -2.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7302    0.6629   -3.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9444   -3.3236    0.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9555    2.8005   -1.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7228   -2.3218    0.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7251   -0.3526   -2.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9326   -0.2801    1.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9665    1.6981   -1.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9955    2.3215    2.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3082    4.3888    2.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8845    3.9780   -1.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7847    5.2517    0.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 23  1  0  0  0  0
  3 23  1  0  0  0  0
  4 24  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  7 17  1  0  0  0  0
  7 24  1  0  0  0  0
  7 55  1  0  0  0  0
  8 31  1  0  0  0  0
  8 34  2  0  0  0  0
  9 11  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 12  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 14  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 16  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 17  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 20  2  0  0  0  0
 18 52  1  0  0  0  0
 19 21  1  0  0  0  0
 19 53  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  2  0  0  0  0
 21 54  1  0  0  0  0
 22 56  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 29  1  0  0  0  0
 26 57  1  0  0  0  0
 27 30  2  0  0  0  0
 27 58  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 59  1  0  0  0  0
 30 60  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 61  1  0  0  0  0
 33 35  2  0  0  0  0
 33 62  1  0  0  0  0
 34 35  1  0  0  0  0
 34 63  1  0  0  0  0
 35 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69971709

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
33
14
60
48
46
78
24
76
51
81
67
52
38
77
47
83
82
80
58
65
2
8
19
63
49
73
40
20
21
56
44
15
9
62
50
3
55
53
36
32
23
17
31
27
18
72
74
84
30
28
61
68
69
11
43
16
29
64
59
37
42
57
7
13
12
39
4
75
66
22
54
26
35
25
71
10
34
5
45
70
41
79
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
45
1 -0.34
10 0.27
11 0.37
12 0.37
13 0.27
15 0.1
17 0.3
18 -0.15
19 -0.15
2 -0.34
20 -0.14
21 -0.15
22 -0.15
23 1.16
24 0.54
25 0.09
26 -0.15
27 -0.15
29 -0.15
3 -0.34
30 -0.15
31 0.31
32 -0.15
33 -0.15
34 0.16
35 -0.15
4 -0.57
5 -0.81
52 0.15
53 0.15
54 0.15
55 0.37
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.84
60 0.15
61 0.15
62 0.15
63 0.15
64 0.15
7 -0.73
8 -0.62
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 4 acceptor
1 5 cation
1 6 cation
1 7 donor
1 8 acceptor
6 15 18 19 20 21 22 rings
6 25 26 27 28 29 30 rings
6 5 6 9 10 11 12 rings
6 8 31 32 33 34 35 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>
2

> <PUBCHEM_CONFORMER_ID>
042BAEFD00000001

> <PUBCHEM_MMFF94_ENERGY>
92.6451

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.674

> <PUBCHEM_SHAPE_FINGERPRINT>
10556698 54 18058716026552222089
10675989 125 18265895761434149738
10864689 126 18410018710890475300
10917259 69 18409733950917683406
11007060 377 18341333396435071819
11146346 142 18198881696675571965
11227150 75 10159403272492969753
11399510 152 15865476026580302715
11476731 99 18271242845958888608
11479125 193 18261959548793629753
11505856 67 18341323492468146575
11761917 142 18194395830651148800
11828042 163 18339368440750387750
12104220 4 18188788170598271134
12559415 180 18337383933478643204
12655364 74 16886148577145500012
13782708 43 10953725725748276868
13944108 23 18051413959421234835
14017578 80 17917422151265160809
14026016 13 18340493279536564305
14114211 80 18339925914198883511
14251764 75 18337111168499507451
15001296 14 18336826364859637851
15145343 54 18261397724522449727
15400415 2 18407757032282568743
15513586 35 18260822709964149887
155225 6 18337113341921504477
16708801 149 18046898566277880276
16728433 281 18117005592787747508
19309040 13 18272367568390318086
20691028 202 18410852144671872197
21223535 225 18341614871369247100
23516275 100 17404012021077938081
3525247 154 17695627737971194312
42767 28 18131358513890494792
437795 171 18115297861518014373
44280116 191 18194972846380189352
50677037 204 18115864277419814174
57724786 102 18193834839240101207
5951187 136 18199754648034406262
6058803 2 18264464262058113115

> <PUBCHEM_SHAPE_MULTIPOLES>
672.67
22.55
8.29
1.69
7.42
1.22
-0.22
-37.35
-1.67
-0.36
2.82
-0.52
0.17
-2.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
1439.547

> <PUBCHEM_SHAPE_VOLUME>
373.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$