71571511
 OpenBabel05082101323D

 47 49  0  0  1  0  0  0  0  0999 V2000
   -2.5106    1.8766    0.8619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7772   -0.0038   -1.2082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3002    0.9813   -0.7631 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9677    1.2175   -0.2216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7058   -1.7529    1.1935 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1820   -1.3983   -1.1430 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0264   -1.7535    0.4534 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3190   -1.0405    1.4552 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1754    2.7764   -0.2530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5026    0.2672   -0.5233 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0117    0.5194    0.8875 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6533    0.8869   -1.2809 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1955   -0.4154    1.1708 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3052   -0.2270    0.1118 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8791    2.1795   -0.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7695    0.4965    0.0465 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9792   -0.9887   -0.2854 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3980   -1.4666    0.0490 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0200   -0.5701    1.1230 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0195    0.9185    0.7101 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2769   -1.3974    0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3220    1.4084    0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9394   -2.5138   -1.9873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4395   -0.7766   -0.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2851    0.4314    1.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4357    1.0843   -2.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6260   -0.2057    2.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8915    0.6619    0.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2140    2.9785   -0.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9121    2.5369   -0.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5383    0.6590    1.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7523   -1.1429   -1.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4010   -2.5007    0.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4141   -0.6646    2.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8319    1.5299    1.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7795   -2.2983   -0.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0809   -1.1703   -0.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7233   -1.6174    0.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0263   -1.8061    1.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5462    0.8642   -0.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1624    1.3078    0.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1284   -2.6832    0.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2362   -1.9687    1.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5691   -2.4056   -2.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9006   -2.5746   -2.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2247   -3.4436   -1.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0143    3.0658   -0.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3 10  1  0  0  0  0
  3 16  1  0  0  0  0
  4 16  1  0  0  0  0
  4 20  1  0  0  0  0
  5 13  1  0  0  0  0
  5 39  1  0  0  0  0
  6 18  1  0  0  0  0
  6 23  1  0  0  0  0
  7 17  1  0  0  0  0
  7 42  1  0  0  0  0
  8 19  1  0  0  0  0
  8 43  1  0  0  0  0
  9 22  1  0  0  0  0
  9 47  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  6  0  0  0
 11 13  1  0  0  0  0
 11 25  1  1  0  0  0
 12 15  1  0  0  0  0
 12 26  1  6  0  0  0
 13 14  1  0  0  0  0
 13 27  1  1  0  0  0
 14 21  1  0  0  0  0
 14 28  1  1  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 16 31  1  1  0  0  0
 17 18  1  0  0  0  0
 17 32  1  6  0  0  0
 18 19  1  0  0  0  0
 18 33  1  1  0  0  0
 19 20  1  0  0  0  0
 19 34  1  1  0  0  0
 20 22  1  0  0  0  0
 20 35  1  1  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
71571511

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.56
10 0.28
11 0.28
12 0.28
13 0.28
14 0.28
15 0.28
16 0.56
17 0.28
18 0.28
19 0.28
2 -0.56
20 0.28
22 0.28
23 0.28
3 -0.56
39 0.4
4 -0.56
42 0.4
43 0.4
47 0.4
5 -0.68
6 -0.56
7 -0.68
8 -0.68
9 -0.68

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
1 7 donor
1 8 acceptor
1 8 donor
1 9 acceptor
1 9 donor
6 4 16 17 18 19 20 rings
8 1 2 10 11 12 13 14 15 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
23

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

>  <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>
044418370000003C

>  <PUBCHEM_MMFF94_ENERGY>
97.4612

>  <PUBCHEM_FEATURE_SELFOVERLAP>
76.193

>  <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18201157762309940537
11405975 8 18128257779172092497
11552529 35 17131270311150930695
12553582 1 17386306310741842357
12633257 1 18117272554120054568
128620 24 18342174479410954277
12916754 54 18272656705920434591
13140716 1 18261674761901456008
13224815 77 18335421253007039933
13296908 3 18200032832938969439
13583140 156 17822559547837215090
14223421 5 18411985753955613129
14289901 80 17988923349089353969
14787075 74 18267861855838867067
15196674 1 18260542329697138929
15375358 24 18113610205531271377
16945 1 18044378231680179896
17349148 13 18334848424702801243
17492 89 18272652294820678047
17834072 14 18040711485446150479
18186145 218 18267869384726580802
200 152 18411128165514916101
20279233 1 17748825211129875873
20645477 70 18341609300348504990
23402539 116 18113886174940079501
23557571 272 18187085057083161413
23559900 14 18194675977992289202
312423 11 17632027350770251571
3286 77 18040709234556382746
5104073 3 18261107452783200137
5281201 14 18200881669069637382
5283173 99 17749652018785058061
58051976 378 18262240035579786492
633830 44 18340770334210906357
9709674 26 18410576167248311443
9882013 296 18335138734427239920

>  <PUBCHEM_SHAPE_MULTIPOLES>
420.51
9.72
2.4
1.35
1.46
0.2
0.17
-0.33
-0.53
-1.62
0.58
-0.31
-0.53
0.96

>  <PUBCHEM_SHAPE_SELFOVERLAP>
882.041

>  <PUBCHEM_SHAPE_VOLUME>
233.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
