70587123
  -OEChem-05042411063D

 33 35  0     1  0  0  0  0  0999 V2000
    1.4178   -0.4463    1.1159 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3670   -3.1493   -1.2653 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5481   -2.4161    0.2439 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3475    2.1529    0.6348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7262   -1.3383    0.3644 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9089   -1.7783    0.2567 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7671    1.0644    0.0112 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0489    1.8776   -0.2865 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9491    0.4245   -0.2236 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1576    4.3662   -0.4992 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4620   -1.8123   -0.8162 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7570   -1.5797    0.5161 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8835   -1.3939   -0.4971 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6675   -0.2055    0.4310 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5566    1.1193   -0.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3426   -0.1403    0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7081   -2.2914    0.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6952   -0.4346    0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5610    0.6313   -0.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7036    2.0147   -0.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2462    3.3351    0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0423   -1.1596   -1.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8415   -2.4359    1.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4832   -1.1797   -1.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4399   -0.1331    1.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7216    1.0990   -1.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4855    1.3055   -0.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9302   -3.2325   -2.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4393   -2.0893    0.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4887   -3.3368    0.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3282    3.0256   -0.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5576    1.2152   -0.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3339   -0.5045   -0.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 11  1  0  0  0  0
  2 28  1  0  0  0  0
  3 13  1  0  0  0  0
  3 29  1  0  0  0  0
  4 15  1  0  0  0  0
  4 21  1  0  0  0  0
  5 12  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 17  2  0  0  0  0
  6 18  1  0  0  0  0
  7 16  2  0  0  0  0
  7 20  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  2  0  0  0  0
  9 19  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 21  3  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  1  0  0  0  0
 17 30  1  0  0  0  0
 18 19  2  0  0  0  0
 20 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70587123

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.56
10 -0.56
11 0.28
12 0.54
13 0.28
14 0.28
15 0.28
16 0.11
17 0.04
18 0.23
19 0.41
2 -0.68
20 0.47
21 0.6
28 0.4
29 0.4
3 -0.68
30 0.15
31 0.15
32 0.4
33 0.4
4 -0.32
5 0.05
6 -0.57
7 -0.57
8 -0.62
9 -0.9

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 1 acceptor
1 10 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 9 cation
1 9 donor
3 5 6 17 cation
3 5 7 16 cation
3 7 8 20 cation
5 1 11 12 13 14 rings
5 5 6 16 17 18 rings
6 7 8 16 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
3

> <PUBCHEM_CONFORMER_ID>
043512F300000001

> <PUBCHEM_MMFF94_ENERGY>
49.0269

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.762

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410011048204465491
10616163 171 18193839468702681961
10871710 139 17041764759974385252
10967382 1 18410292471535891625
11221954 11 18190465054610997816
116883 192 17693099561538612422
12403259 226 18116709621541206823
12788726 201 17830177905525522642
13140716 1 18335424612077725619
138480 1 18410293571411886492
13897977 150 18410571833647343825
14223421 5 18263931101584867051
14250199 8 18413107238820438509
14648413 74 18410576188701925714
16945 1 18340494361114032835
17980427 23 18124280987569893664
19591789 44 16463617408416038099
21524375 3 17981328108023238840
23227448 37 18410849993083232695
2334 1 18194682802673950793
23402539 116 18053088528620741110
23559900 14 18412259540787629827
238 59 17976218500989675533
2748010 2 18265901439306977331
345986 75 17027660873701867242
5262128 65 18058181539283592558
5939293 188 18409161091667705592
7097593 13 17896856829865450994
7364860 26 18412545414043271964
81228 2 17694514645840508674
9709674 26 18410574006995890559
9981440 41 17903069281200191232

> <PUBCHEM_SHAPE_MULTIPOLES>
378.81
6.52
4.19
0.82
4.42
3.07
0.04
1.13
0.31
-3.77
0.7
-0.3
-0.28
0.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
819.74

> <PUBCHEM_SHAPE_VOLUME>
202

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$