53347986
  -OEChem-04252422373D

 65 68  0     1  0  0  0  0  0999 V2000
    5.8301    1.4514   -0.8280 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1700   -1.4918    0.2939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2287   -0.7978   -0.6817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2724    0.9959    1.4405 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1668   -0.6571   -0.5387 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7186    2.0705   -0.0953 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4782   -0.3361   -1.6071 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2717    0.2739   -0.7155 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0844   -1.1733   -2.4603 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3669   -1.1230   -2.1217 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1321    3.2307    0.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9596   -1.3072    0.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1815    4.3603    0.9097 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3271    4.5535   -0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8118   -2.8276    0.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5805   -0.7970    1.8695 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5993   -3.5396    1.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3696   -1.5112    2.9638 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2225   -3.0269    2.8652 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9190    0.1294   -1.5210 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6161    1.2627   -0.7806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7702   -0.8126   -0.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9258   -0.7330   -2.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0106   -0.0940   -1.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4456   -0.2504   -1.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6855    0.0670   -0.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8705   -0.5240   -0.8715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7076    0.9675    0.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0777   -0.2145   -0.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9148    1.2771    1.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0999    0.6861    0.8202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5993   -2.0342   -0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2080    1.9255    2.5206 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8193    2.9840    1.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0212   -1.0707    0.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1842    4.3079    0.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2381    4.8492    1.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1551    5.1710    0.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0973    4.6302   -1.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1654   -3.1760   -0.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7707   -3.1550    0.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5170   -0.9284    2.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7717    0.2787    1.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6731   -3.3875    1.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4188   -4.6191    1.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0285   -1.1705    3.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4300   -1.2416    2.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8534   -3.5086    3.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1856   -3.3075    3.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2553    0.5897   -2.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7288    1.8425   -0.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7408   -1.1068   -1.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3941   -0.1549   -3.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4320   -1.5972   -2.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1232    0.9906   -1.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338   -0.4471   -2.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8777   -1.2282   -1.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8030    1.4462    0.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8565    1.9844    2.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5395   -2.3675   -0.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7505   -1.9053    1.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8346   -2.7957   -0.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6113    1.5365    3.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8651    2.9103    2.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2288    2.0550    2.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  2  0  0  0  0
  2 22  2  0  0  0  0
  3 29  1  0  0  0  0
  3 32  1  0  0  0  0
  4 31  1  0  0  0  0
  4 33  1  0  0  0  0
  5 12  1  0  0  0  0
  5 20  1  0  0  0  0
  5 22  1  0  0  0  0
  6 11  1  0  0  0  0
  6 21  1  0  0  0  0
  6 51  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  2  0  0  0  0
  9 10  2  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 34  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 18  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 19  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 19  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 20 50  1  0  0  0  0
 22 24  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 57  1  0  0  0  0
 28 30  2  0  0  0  0
 28 58  1  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
 30 59  1  0  0  0  0
 32 60  1  0  0  0  0
 32 61  1  0  0  0  0
 32 62  1  0  0  0  0
 33 63  1  0  0  0  0
 33 64  1  0  0  0  0
 33 65  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53347986

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.57
10 -0.23
11 0.05
12 0.3
13 -0.2
14 -0.2
2 -0.57
20 0.36
21 0.57
22 0.57
24 0.32
25 0.46
26 0.05
27 -0.15
28 -0.15
29 0.08
3 -0.36
30 -0.15
31 0.08
32 0.28
33 0.28
34 0.1
36 0.1
37 0.1
38 0.1
39 0.1
4 -0.36
5 -0.66
51 0.37
57 0.15
58 0.15
59 0.15
6 -0.58
7 0.58
8 -0.71
9 -0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 donor
3 8 10 25 cation
5 7 8 9 10 25 rings
6 12 15 16 17 18 19 rings
6 26 27 28 29 30 31 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
032E069200000001

> <PUBCHEM_MMFF94_ENERGY>
94.7172

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.676

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17968097582091770908
10554248 39 10447931651029730243
11070050 100 17895470440629760368
117089 54 16592514822946170826
12342043 65 16879061949911264234
12596602 18 18409731764352146299
13533116 47 18040998410188039059
13782708 43 17168421541863945411
14565420 104 18190455155281332896
14849402 71 18408602591796521908
15001296 14 18202288042899470977
15238133 3 17632571626311683298
1577012 14 18410297982796648855
17909252 39 15647888202876334872
21033648 29 16702296824547128007
21344244 78 18268129999764566704
21796203 349 18043512947033629338
21987483 16 18262235655510158755
22122407 14 18271542952186796193
23559900 14 17060344011260652150
3178227 256 18114174273168323816
3663271 9 18410016533574099779
376196 1 17768806821654288628
508180 173 17127906982818678488
5104073 3 18411144654094858195
513532 50 13479132376781961936
57307002 182 18338216263273200778
5912855 24 18265605670722174367
86090 222 16878795880750234395
9962374 69 17895183390401124770

> <PUBCHEM_SHAPE_MULTIPOLES>
625.76
20.39
4.16
2.54
38.79
3.78
-0.8
0.79
-7.03
-9.55
-2.66
-1.29
-1.2
-4.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
1311.259

> <PUBCHEM_SHAPE_VOLUME>
353

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$