71172334
  -OEChem-04242411233D

 33 33  0     1  0  0  0  0  0999 V2000
   -1.2601    0.2204   -0.9286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0067    0.1985    2.5218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1554   -2.3290   -0.1011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9450    2.2346    0.2854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0464   -0.7385   -0.7230 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7390    0.3684    0.5539 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7843   -0.0311   -0.6453 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8541    0.5649    0.2899 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4102   -0.4730    1.3330 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7077   -1.3867    0.8175 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8130   -0.5869    0.1137 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3233    1.1966   -0.4698 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8632   -1.4910   -0.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1499   -0.0758   -0.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6971    3.1008   -0.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8805   -0.7722   -1.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3900    1.3717    0.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2684   -1.0927    1.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1483   -1.9499    1.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3048    0.0773    0.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0931    1.6587   -1.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1130   -2.3286    0.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5326   -1.8746   -1.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4016   -0.4967   -1.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7512    0.7096    2.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5125   -2.8489    0.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0452    3.6131   -1.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4814    2.5512   -1.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1732    3.8558    0.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7014   -1.3337   -1.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5401   -0.3976   -2.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9541   -0.5846   -1.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6962   -1.8483   -1.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 25  1  0  0  0  0
  3 10  1  0  0  0  0
  3 26  1  0  0  0  0
  4 12  1  0  0  0  0
  4 15  1  0  0  0  0
  5 13  1  0  0  0  0
  5 30  1  0  0  0  0
  6 14  2  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71172334

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.56
10 0.28
11 0.28
12 0.56
13 0.28
14 0.57
15 0.28
16 0.06
2 -0.68
24 0.37
25 0.4
26 0.4
3 -0.68
30 0.4
4 -0.56
5 -0.68
6 -0.57
7 -0.73
8 0.3
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 donor
6 1 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
2

> <PUBCHEM_CONFORMER_ID>
043E00EE00000001

> <PUBCHEM_MMFF94_ENERGY>
37.6522

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.866

> <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18261104205745238397
10756046 5 18050286959949919895
13024252 1 16660944260502526050
14648413 74 17616529996728424003
14713566 1 17821725078409023898
14817 1 16052432696783252712
15502708 8 18340489963056913885
15775835 57 13912321326272732390
16945 1 17894632581928962378
187816 3 18113619022998974822
19837323 101 18336827476981938600
20233049 118 18041822005054027005
21501502 16 18118964689593278754
21524375 3 17610064473131017268
22344851 12 8687258924605585978
22620623 9 18200879482910392933
228727 97 17822004311312540097
23402539 116 18337939177827017254
23419403 2 17274240825474307969
23557571 272 18343294877844778328
23559900 14 18335418028436107916
2748010 2 17975133450389774571
353137 74 17968087599579926327
430814 3 17827358769800000524
53812653 8 18188761748149271585
68250623 7 17971470693653070035
68419 9 17825927261468636145
7364860 26 17547570839326698437
81228 2 18408613560362241808

> <PUBCHEM_SHAPE_MULTIPOLES>
289.08
5.33
2.33
1.43
3.36
1.64
0.71
-1.31
-2.59
-2.08
-0.33
0.41
-0.18
0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
572.692

> <PUBCHEM_SHAPE_VOLUME>
168.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$