106936
 OpenBabel05082101313D

 48 48  0  0  1  0  0  0  0  0999 V2000
    0.9269   -0.8995   -0.1545 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9723   -0.3658    1.8312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0376   -0.8642   -0.1738 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5181   -1.1281   -0.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4742    0.0338   -0.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9060   -0.3127   -0.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1504   -2.1218   -0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9293    0.7884   -0.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8962   -0.1434    1.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1983   -1.9313    0.4999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5454    2.0870   -1.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0452    1.0418    1.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7894   -0.1846    0.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4767    0.8639   -0.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9722    0.6868   -0.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7831    1.3089    0.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5457   -0.0995   -1.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1674    1.1450    0.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9299   -0.2636   -1.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7408    0.3588   -0.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6484   -0.1749   -0.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8608   -2.0042    0.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5844   -1.4029   -1.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1163    0.9250   -0.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4736    0.2415    0.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9257   -0.5072   -1.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2166   -1.2444   -0.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6733   -2.9494    0.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9950   -2.4207   -1.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9078    0.4609   -0.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8741    0.1738    1.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4630    0.7924    1.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2484   -0.7707    1.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7753   -2.8567    0.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0797   -1.7686    1.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3548    2.8198   -0.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3802    1.9160   -2.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6461    2.5468   -0.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2411    0.1085    1.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8772    1.7244    1.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1419    1.4969    1.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0684    0.8580   -1.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2151    1.8473    0.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3479    1.9226    1.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9241   -0.5909   -2.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7987    1.6290    1.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3765   -0.8763   -2.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8185    0.2308   -0.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 21  1  6  0  0  0
  4  5  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 10  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 44  1  0  0  0  0
 17 19  2  0  0  0  0
 17 45  1  0  0  0  0
 18 20  2  0  0  0  0
 18 46  1  0  0  0  0
 19 20  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
106936

>  <PUBCHEM_CONFORMER_RMSD>
1.2

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 0.28
13 0.66
14 0.2
15 -0.14
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 9 hydrophobe
3 3 4 7 hydrophobe
3 5 6 8 hydrophobe
3 8 11 12 hydrophobe
6 15 16 17 18 19 20 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0001A1B800000057

>  <PUBCHEM_MMFF94_ENERGY>
38.9125

>  <PUBCHEM_FEATURE_SELFOVERLAP>
31.471

>  <PUBCHEM_SHAPE_FINGERPRINT>
10 15 14996004345994989743
10354089 29 17385722504068483532
10447042 23 15626230121864563828
106641 1 12829495865263101669
10670039 82 17632297831533024921
10730089 173 18413388722703978117
10835480 77 17702941564986134688
12516196 113 8646772192199326703
12596602 18 13190333561397342893
12623949 98 11675418714286553352
12670543 26 17418095412435946227
13177829 20 13984668065971971413
13668630 136 11743840274472987853
13685833 64 9583517620610456535
13968360 50 16128662929233183574
14123256 34 10087638230416062197
14251732 16 12107788518734019271
14251752 14 17775003470933428111
14251764 18 14634875266705950427
14341114 176 13334731345589289158
15183329 4 17346604049548243611
15716309 27 12757150186710577745
15728490 51 8069731984572917896
15778101 99 18410856577637713055
17834072 8 18343025510533641462
18006028 8 9511462221459325571
18222031 100 12967139332688843970
190975 80 11674886605933523317
20281389 69 18261108565358732749
20621476 66 18260268594378245732
21150785 3 13901905631158127256
21585482 111 18193277395915262365
21637258 2 12391511975480853003
221357 26 17346880044067732808
22224240 67 13623531285506214640
23198884 109 17346883343193089009
23559900 14 17059766827685566659
2838139 119 18261105296952021813
29717793 49 16917076551076699020
3009799 131 16917349251319354754
4340502 62 15357695275456707186
445580 204 18060143111515632609
5104073 3 13696691591297002965
5385378 56 18040711433722563674
59682541 35 13984671365066517397
59682541 52 16343703218422672694
59755656 215 18413110537276408750
59755656 520 18187641431716322775

>  <PUBCHEM_SHAPE_MULTIPOLES>
399.85
21.58
1.72
1.24
11.52
0.25
0.16
-11.93
-3.72
1.49
-0.05
-0.23
-0.11
0.66

>  <PUBCHEM_SHAPE_SELFOVERLAP>
787.566

>  <PUBCHEM_SHAPE_VOLUME>
239.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
