71587572
 OpenBabel05082101323D

 51 51  0  0  1  0  0  0  0  0999 V2000
    3.2942    1.7287    0.3266 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1627    2.4298   -0.3707 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2385   -1.5501   -0.7715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7674   -1.8594    1.8152 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7074   -3.0029    0.9576 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7561    0.7855   -0.6043 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3645    2.8246    0.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2891   -1.9943    0.4758 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2677    1.0107   -0.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3574   -0.6196   -0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8989   -2.6437    0.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7544    0.0029   -0.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3022   -2.9550   -0.8554 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1928   -0.6199   -0.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8139    1.3854   -0.8331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9834    4.0005   -0.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0282    3.1957    1.7502 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0854   -3.5916   -0.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2242    1.9754   -0.8758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0977   -2.7085   -0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7711    2.2056    0.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1038    1.0568   -1.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9791   -2.6726   -0.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7067    0.6651   -1.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8428    0.5623    0.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0240   -0.6972   -1.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6695    0.0638    0.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9565   -3.5705    1.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2291   -1.9830    1.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0838    0.0831    0.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4569   -0.6698   -0.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2352   -2.0377   -1.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9699   -3.6381   -1.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2888   -0.7085    0.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1756   -0.8325   -0.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1415    2.0723   -0.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4400    1.3090   -1.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2156    3.7212   -1.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9213    4.3182    0.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2952    4.8511   -0.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5894    2.3395    2.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2965    4.0093    1.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9252    3.4892    2.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4697   -3.8341   -1.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0227   -4.5350   -0.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1921    2.9321   -1.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8975    1.3149   -1.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7952   -2.7480    2.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9760    1.2634    1.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0763    2.7944    1.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7164    2.7554    0.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3 14  1  0  0  0  0
  3 20  1  0  0  0  0
  4  8  1  0  0  0  0
  4 48  1  0  0  0  0
  5 20  2  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 22  1  6  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  6  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 15  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 18  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 19  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 20  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 21  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
71587572

>  <PUBCHEM_CONFORMER_RMSD>
1.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.56
14 0.28
18 0.06
2 -0.56
20 0.66
3 -0.43
4 -0.68
48 0.4
5 -0.57
6 0.28
7 0.56
8 0.28
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 21 hydrophobe
1 4 acceptor
1 4 donor
1 5 acceptor
3 7 16 17 hydrophobe
4 10 12 15 19 hydrophobe
5 1 2 6 7 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
044456F400000027

>  <PUBCHEM_MMFF94_ENERGY>
31.5577

>  <PUBCHEM_FEATURE_SELFOVERLAP>
45.719

>  <PUBCHEM_SHAPE_FINGERPRINT>
11370993 70 18267578185944087405
11646440 116 18049724010170734235
12100795 323 18190456245791673877
12553582 1 18051993423666054714
12769317 202 17682668533501517495
12788726 201 17687186383472381082
13402501 40 18189617142288585023
14251764 38 18409722989559835367
14251764 75 18340781450030075169
14468879 13 18189616219197677107
15081414 286 18124881157535958551
151778 21 18409455799365094589
15295992 7 18188218589753511531
17093844 170 18337665326480930512
1768 85 18338246990266243769
18785283 64 18336831901246568341
20567600 299 18270674264848758309
20621476 13 18410855417342038655
21344244 78 17250594492696223099
21860390 5 18127974113772981263
23558518 356 18115869762467811031
3014063 31 17977382729353244829
3187 122 17533782873700122607
345986 75 16811775016388156426
495365 180 18271514364689021657
54672768 99 18409729594629082596
5939293 188 18338231544746325566
6443956 14 18050286972887484765

>  <PUBCHEM_SHAPE_MULTIPOLES>
402.82
9.14
5.92
1.17
14.23
0.16
-0.41
7.99
0.28
-4.37
-0.45
0.2
0.09
1.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
778.02

>  <PUBCHEM_SHAPE_VOLUME>
245.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
