5370599
 OpenBabel05082101313D

 35 36  0  0  0  0  0  0  0  0999 V2000
    0.7144   -2.1597    0.0016 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7209   -0.3546   -1.4344 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5686   -0.2639   -0.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8030   -1.4444   -0.8034 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494   -0.0099   -0.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9808    0.5512    0.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3087   -1.2258   -0.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5411   -0.1735    0.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0308   -1.6473    1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5581    1.0830   -0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6896    1.6443    1.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4420   -0.9962    0.8064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1280   -0.7805    0.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9782    1.9101    0.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3515    0.6769   -0.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7850   -0.2349    0.9547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4055    1.4661   -1.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8388    0.5542    0.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6490    1.4047   -0.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0932   -1.6643   -1.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0544   -2.3272   -0.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100   -0.6493   -1.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9846    0.3835    1.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6181   -1.1004    1.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4308   -2.5049    1.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5616    1.2899   -0.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2383    2.2890    1.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7266   -1.8786    1.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8409    0.1518    0.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5300    2.7612    1.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4074    0.7414   -1.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9512   -0.8908    1.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2597    2.1249   -2.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8073    0.5067    0.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4699    2.0183   -0.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  0  0  0  0
  6 11  2  0  0  0  0
  6 23  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  2  0  0  0  0
  8 16  1  0  0  0  0
  9 13  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 14  2  0  0  0  0
 10 26  1  0  0  0  0
 11 14  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  2  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 17  1  0  0  0  0
 15 31  1  0  0  0  0
 16 18  2  0  0  0  0
 16 32  1  0  0  0  0
 17 19  2  0  0  0  0
 17 33  1  0  0  0  0
 18 19  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5370599

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
114
103
99
123
58
82
79
73
109
38
81
91
76
41
62
92
101
66
119
54
96
22
124
68
43
32
84
46
105
2
100
102
125
72
7
104
74
5
40
110
61
115
13
24
12
111
118
64
57
26
108
34
59
9
20
83
17
77
60
35
18
97
70
95
113
65
16
37
8
51
78
31
10
56
23
53
30
39
3
21
71
28
121
75
126
45
42
122
50
11
69
88
80
94
25
112
6
120
27
93
33
19
116
67
106
14
55
29
89
98
15
117
90
48
86
63
4
87
85
47
107
49
36
44
52

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.43
10 -0.15
11 -0.15
12 -0.18
13 -0.29
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
22 0.15
23 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.14
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
4 0.2
5 -0.15
6 -0.15
7 0.66
8 0.03
9 0.42

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
6 3 5 6 10 11 14 rings
6 8 15 16 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>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0051F2E700000067

>  <PUBCHEM_MMFF94_ENERGY>
62.2632

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10692045 39 17604418597086744778
10763959 59 18409735084283004796
11128504 68 15913325809968080728
11595378 159 16588296159790308117
11646440 116 18334588936196922737
12011746 2 18343311370650940196
12236239 1 15913332376988893825
12403259 415 18336274486968109851
12596602 18 15719399463846852692
12633257 1 14707215426236236731
12730499 353 18341902882769821250
12769317 202 18272364274260515168
12778500 126 17676758774529804592
12969540 114 18272925037859350351
13103583 49 14851607682594211713
13402501 40 18408882944863842568
13955234 65 18191589644827882179
14123255 352 18334574646339062025
14123256 34 7853582343880348224
14251751 18 9439109971105886865
14251764 30 12324505490748508216
14251764 38 18408891732440991221
14252887 29 8214138534635126574
14528608 73 17489584575815128989
14681490 219 17846778490494412433
14951699 99 17677620937617314388
15003188 100 18201433735265044768
15537594 2 14117804609323296639
17959699 21 18130791114292620705
1813 80 11963387401922251298
193927 3 8790890708890498666
20645477 56 18408327687760980643
21033648 29 18336825389801873992
212916 134 17676204684355546827
21475661 188 18337387253371376544
221357 26 17846221025182260808
22289505 5 18272935999243721344
22765269 38 18412256250853438513
23402655 69 17703792539535417342
23557571 272 18262530281169989491
23559900 14 18041852705238211270
2838139 119 18272643554540942940
2916195 48 18334857225459913025
3004659 81 13039187013588649456
341906 21 17676207957136209909
4325135 7 18131069394220078663
465052 167 10953458518542030496
5104073 3 17604998014292613473
59682541 35 18041010557552914969
653340 110 17460868493547615333
960060 61 15913326887999668674

>  <PUBCHEM_SHAPE_MULTIPOLES>
379.27
14.93
1.92
1.24
5.32
0.06
-0.05
-9
-0.11
-0.94
0.13
0.08
-0.07
1.93

>  <PUBCHEM_SHAPE_SELFOVERLAP>
801.602

>  <PUBCHEM_SHAPE_VOLUME>
212.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
