142076
  -OEChem-04252412513D

 31 31  0     0  0  0  0  0  0999 V2000
   -2.5417   -0.5489   -0.4102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3131    1.9368   -0.5961 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1300    0.0873    0.8942 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6002   -0.2670   -0.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0882   -0.1702   -0.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8251    0.8903   -0.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6764   -0.0326    0.9282 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9835   -1.5147   -0.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5668    0.7998   -0.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1833   -0.4480   -0.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4082   -1.6052   -0.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1322   -1.1519    0.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4997   -0.5438    0.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6585    2.5680    0.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5093   -1.0544   -0.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3923    0.6854   -1.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3006    1.8657   -0.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4069   -0.9014    1.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2620    0.8494    1.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5764   -2.4236   -0.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8746   -2.5844   -0.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2274   -2.2291    0.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5133   -0.9908    1.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3918    0.8920    0.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5274   -0.7259    0.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9868   -0.9928    1.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4213    0.5367    1.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1382   -0.6913    0.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7593    2.9430    1.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1903    1.8751    1.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3148    3.4142    0.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 14  1  0  0  0  0
  3  7  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  2  0  0  0  0
  8 20  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
142076

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.36
10 0.08
11 -0.15
12 0.28
14 0.28
17 0.15
2 -0.36
20 0.15
21 0.15
24 0.36
25 0.36
3 -0.99
4 -0.14
5 0.14
6 -0.15
7 0.27
8 -0.15
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
00022AFC00000001

> <PUBCHEM_MMFF94_ENERGY>
43.5443

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.376

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 11095872788063349506
10130415 120 18188217610152483363
10465860 250 17967250931614055475
11132069 177 18273219711450091359
11680986 33 18051132488623304239
12251169 10 18411698824639319018
12390115 104 18058746718768736744
124424 183 17894628193200528903
13140716 1 18194402427277783890
13380535 21 18051991220163105430
13764800 53 18129660777283881400
14178342 30 18191310377247394568
14252887 29 18269574817714654523
15209294 21 17846786186784980563
15219456 202 17988079981317458046
16945 1 18413109480492907902
18186145 218 16774074064710594390
19010151 120 17095243622401057532
200 152 15285354024936246266
20388701 513 18340496581849189813
20510252 161 18343581815777010520
21069387 34 14345798231719055194
21637258 2 15792002450106725131
23402539 116 18339913896357792735
23402655 69 9871205873643709875
26918003 58 17749106712166677227
2748010 2 18195813959568237486
43471831 8 18188205390960633082
5104073 3 18265320730544652074
53655031 270 18334297565208925259
58734987 124 18412263909075513433
69474 34 18201998875847018361
81228 2 18118708555355949337

> <PUBCHEM_SHAPE_MULTIPOLES>
271.39
7.25
1.94
0.99
3.41
1.16
0.15
-1.11
3.77
-1.41
0.03
0.14
0.03
0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
545.091

> <PUBCHEM_SHAPE_VOLUME>
160.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$