31593
  -OEChem-04232408293D

 31 32  0     0  0  0  0  0  0999 V2000
    0.3274   -1.8957   -0.9419 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3270    2.8575    0.8236 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.6654    1.4231    0.8377 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5875   -0.6047    0.2034 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7893   -1.6118    1.0755 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7065    1.0137   -0.7951 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8702    1.7045    0.5755 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.5877   -1.2773    1.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1146   -1.9123    0.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3331   -1.6289    0.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8315   -0.6973    0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7033    0.7341    0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5623   -1.2297   -0.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6088    0.0521    0.9954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7248   -0.3104   -1.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2459   -0.2062   -1.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2794    1.1882    0.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3953    0.8259   -1.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1727    1.5753   -0.7932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0369   -2.2144    1.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3920   -0.6688    1.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6627   -2.3803    1.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0513   -2.6627   -0.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6876   -1.3682    2.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6887   -2.3033   -0.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6986   -0.2376    2.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1256   -0.8856   -1.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0987   -0.2858   -1.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8842    1.7722    1.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3127    1.1270   -2.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6947    2.4600   -1.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  7  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 24  1  0  0  0  0
  6 12  2  0  0  0  0
  6 16  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 25  1  0  0  0  0
 14 17  1  0  0  0  0
 14 26  1  0  0  0  0
 15 18  2  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  2  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
M  CHG  2   2  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
31593

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.57
10 0.57
11 -0.14
12 0.27
13 -0.3
14 -0.15
15 -0.15
16 0.08
17 -0.15
18 -0.15
19 -0.15
2 -0.52
24 0.37
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.52
30 0.15
31 0.15
4 0.05
5 -0.73
6 -0.57
7 0.96
8 0.32
9 0.44

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
00007B6900000002

> <PUBCHEM_MMFF94_ENERGY>
36.7054

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.603

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17749114426117936195
10498660 4 17821998827008575197
10759866 29 17531530876016936706
11615756 256 18189058749132155165
116883 192 17912940383204338238
12363563 72 12535343523758297047
12596599 1 17846771919109338557
13134695 92 17418096529327929648
14341114 328 14129353874543859671
14386348 128 18187077382039543053
14713325 29 16307423995310531796
14787075 74 13190927331793513078
14957384 54 16298650733780107503
17834072 14 10879992441371234995
18186145 218 18342455962803428817
18219364 16 18335148570329570443
18981168 100 18043508689781443859
20233049 118 18334857195395141876
21864079 5 18410565202349759833
221357 26 18413672426525700069
22182937 141 18408610283766126499
231179 274 18261111841970458186
23402539 116 17917714565786979462
23503958 25 18040435520659617313
23557571 272 17969231208149387035
23559900 14 18413394246416587914
25 1 18408604725572244411
27216 239 17676493826539613083
3524813 1 18260264114521725181
54672768 99 17029070425680269085
57091435 61 15219163232061079101
6287921 2 17825962690728077901
6438718 38 17130169523447973449
7226269 152 18335976511444395184
7399639 24 17693097774515751786
7808743 9 17677343847500843804
9882013 296 11602824605185387617

> <PUBCHEM_SHAPE_MULTIPOLES>
353.48
8.93
2.34
1.3
1.05
0.49
0.25
3.18
2.05
-0.52
-0.56
0.47
0.14
0.8

> <PUBCHEM_SHAPE_SELFOVERLAP>
749.812

> <PUBCHEM_SHAPE_VOLUME>
196.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$