440569
  -OEChem-09032120263D

 32 33  0     1  0  0  0  0  0999 V2000
    1.5762   -0.7438   -0.8824 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5967    2.3022    0.7303 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2508    0.7122   -0.7261 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9190   -3.3488    0.0968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3723   -1.1429    0.3693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9188   -0.6279   -1.2991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0632    0.8397   -0.2229 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0345    1.8540   -0.0717 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2839    0.9273    0.6392 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4827    0.0675    0.2899 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3512    0.6337   -0.5259 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8288   -1.1767   -0.3029 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5313   -2.2449    0.7401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9114   -0.0702    0.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7833    1.9794   -0.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1209    0.5785    0.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3929    0.0670    0.9607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2235   -0.6063   -0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8467    0.6031    1.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1439   -0.1224    1.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5757    1.2509   -1.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4187   -1.6080   -1.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8431   -1.8866    1.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4502   -2.5925    1.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0321    2.5671   -0.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5974   -1.0631    0.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9824    0.1153   -0.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3459    2.8624   -0.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1059   -3.0263   -0.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9816    0.8900    1.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2020   -0.6639    1.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9100   -1.5549   -0.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 25  1  0  0  0  0
  3 10  1  0  0  0  0
  3 27  1  0  0  0  0
  4 13  1  0  0  0  0
  4 29  1  0  0  0  0
  5 18  1  0  0  0  0
  5 32  1  0  0  0  0
  6 18  2  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 15  2  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  2  0  0  0  0
 14 26  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
440569

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.56
10 0.28
11 0.54
12 0.28
13 0.28
14 -0.3
15 0.04
16 0.05
17 0.24
18 0.66
2 -0.68
25 0.4
26 0.15
27 0.4
28 0.15
29 0.4
3 -0.68
32 0.5
4 -0.68
5 -0.65
6 -0.57
7 0.05
8 -0.57
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0006B8F900000005

> <PUBCHEM_MMFF94_ENERGY>
31.0804

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.047

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18336553788854769456
10447042 23 18335128800331693999
11769659 78 18338515227383172865
12596602 18 17345206682540332171
13167823 11 18202004330782135107
14251717 144 18410292514549160474
14289901 80 18273213093000518569
15295992 7 12031780383570041495
15375358 24 17894633690067448224
15375462 189 18202280294899106123
15375462 6 18409166588930393412
16945 1 18411691085198071800
17134984 74 18123163948661579447
200 152 18413386544854716285
20281475 54 18337958874320293553
20645477 70 18260546706000139027
21501502 16 18265617580702577664
21503847 285 11167942463237716931
22485316 2 18411419492956784073
2255824 54 18410579526086836292
23184049 29 18120935001719067562
23402539 116 18260827085712716397
23559900 14 18263074436061556740
251288 83 18273216417046437126
2871803 45 18335703831927658102
31174 14 18272927237014896872
33824 294 18409728491054245418
4047638 21 9727635003361943892
474229 33 18335703884042070706
5104073 3 18341329981265983944
581208 293 18409729573348918232
76465 3 18336259033628364642
81228 2 17822575997646900605
9709674 26 18261119517082512026

> <PUBCHEM_SHAPE_MULTIPOLES>
325.25
8.53
2.42
0.92
7.4
1.11
-0.04
2.69
-0.01
-1.79
0.22
0.15
0.01
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
682.588

> <PUBCHEM_SHAPE_VOLUME>
184.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$