74408
 OpenBabel05082101303D

 46 46  0  0  0  0  0  0  0  0999 V2000
    2.6925   -0.6329   -0.2152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4056   -0.5164    0.0774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6002    1.0799    1.7331 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1873    2.4712   -0.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9465    2.0098   -1.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1939    2.2426    0.9916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3898    2.4731   -0.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    0.8393    1.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5708    1.8352   -1.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2869   -2.1052   -1.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0529   -2.8387   -0.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3844   -2.7051   -0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8494   -0.2562    1.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7488   -2.8403    0.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7427   -2.0417   -0.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8230    1.7123   -0.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9293   -1.4715    1.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6134    0.7447    0.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0664    1.9837   -0.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3236    3.5460   -0.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9594    0.9187   -1.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0269    2.3632   -2.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1823    2.5260    1.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4898    2.9493    1.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4654    3.5655   -0.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4397    2.2150    0.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8005    0.9019    2.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8531    0.5476    1.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2938    0.8413   -1.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8011    2.4432   -2.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6217   -2.1205   -2.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1378   -1.0547   -0.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7287   -2.3852   -1.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9127   -3.8784   -1.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1070   -2.5822    0.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4724   -3.7802   -0.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8789    0.0849    1.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6803   -1.1103    1.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7421   -3.2835    0.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2166   -3.5011    1.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5291   -2.4978    0.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0244   -2.1941   -1.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6743    1.3609   -1.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1004    2.6885   -0.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462   -1.5542    1.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9722   -1.1220    1.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 18  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 13  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 16  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 14  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 15  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 17  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 18  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
74408

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.56
13 0.28
15 0.28
16 0.06
17 0.28
18 0.66
2 -0.43
3 -0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 3 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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>
000122A800000052

>  <PUBCHEM_MMFF94_ENERGY>
21.7482

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

>  <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 17977376467153679540
11112662 9 13228514368622051996
11321824 6 18049429637459688661
12054548 360 18336559243869293750
12156800 1 12914001287862819421
128993 33 18127147461322184040
14251711 518 17111003193171238598
14251745 187 17545310887554244120
14251751 93 18192722348189190036
14251764 3 17026245879472087925
18219364 16 18123197809634386923
238 59 17833800829975479389
2803657 2 16823894353287219148
35225 105 17557692848550531452
3524813 1 17977387135683735135
44154327 71 17761780958577672659
445580 8 17616829063738438907
484985 159 15875248545872987266
5282274 181 18411989069533020889
5283178 26 18198354952472775662
58250162 1 16898489611646115344

>  <PUBCHEM_SHAPE_MULTIPOLES>
352.82
4.75
4.35
1.5
0.39
1.39
-0.23
-0.6
-1.31
-0.16
1.34
-0.06
-0.44
0.25

>  <PUBCHEM_SHAPE_SELFOVERLAP>
667.441

>  <PUBCHEM_SHAPE_VOLUME>
215.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
