71438923
  -OEChem-03232322143D

 47 49  0     1  0  0  0  0  0999 V2000
   -3.1178    3.4543    0.0600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8313   -2.0641   -1.2037 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8196    3.4847   -0.9179 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2136   -2.5463    1.3612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0866   -2.9236    0.0882 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9841    2.1872    0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9477    1.1773    0.9946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5673    2.1165    0.9270 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2458   -0.0730    0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8448    3.0449    0.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9653    2.6584   -0.2187 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5468    2.9330    0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0097   -0.8353   -0.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3071    1.1821   -0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346   -1.4870    0.7130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5668   -0.8056   -1.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4644    0.2568   -0.7778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4951   -1.8158   -0.9172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6967   -1.1234   -0.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9722   -1.9750    0.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4167    0.6941    0.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3133   -1.3089   -1.9252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8221   -1.5911    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6793   -0.6793    0.6180 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3154   -3.9607    1.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9726    2.0642   -0.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3666    3.2002    0.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5764    0.8816    1.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9066    1.6821    1.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5841    2.4895    1.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2006    1.0884    0.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9097   -0.7436    0.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8070    0.2278   -0.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9507    4.0874    1.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8941    2.4362    1.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6857    2.8913   -1.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5847   -1.5435    1.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1651   -0.3229   -2.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6096    0.6278   -1.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0926    1.3729    1.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9461   -1.2109   -2.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5545   -1.0240    1.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8742    4.3846   -0.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9047   -3.0527    0.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3491   -4.2647    2.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3403   -4.2452    1.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0027   -4.4703    0.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 43  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3 12  2  0  0  0  0
  4 20  1  0  0  0  0
  4 25  1  0  0  0  0
  5 23  1  0  0  0  0
  5 44  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 12  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 13  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 14  1  0  0  0  0
 11 36  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 21  1  0  0  0  0
 15 20  1  0  0  0  0
 15 37  1  0  0  0  0
 16 22  2  0  0  0  0
 16 38  1  0  0  0  0
 17 19  1  0  0  0  0
 17 39  1  0  0  0  0
 18 20  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 21 24  2  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 24  1  0  0  0  0
 24 42  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71438923

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
19
18
20
16
4
10
6
9
21
7
15
23
3
8
14
2
13
12
22
17
1
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.68
10 0.06
11 0.42
12 0.45
13 -0.14
14 -0.14
15 -0.15
16 -0.15
17 -0.15
18 0.08
19 0.08
2 -0.17
20 0.08
21 -0.15
22 -0.15
23 0.08
24 -0.15
25 0.28
3 -0.57
37 0.15
38 0.15
39 0.15
4 -0.36
40 0.15
41 0.15
42 0.15
43 0.4
44 0.45
5 -0.53
8 0.06
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
6 13 15 16 18 20 22 rings
6 14 17 19 21 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0442124B00000005

> <PUBCHEM_MMFF94_ENERGY>
87.9557

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.601

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18125445202722001101
10616163 171 18341049704775604232
10675989 125 15678550739239382639
10759866 29 17539708910302475710
1100329 8 18192996143711796603
11578080 2 17678716042502779823
12156800 1 13733185562938332136
12293681 4 18264771137607445258
12422481 6 18057295394064501672
12596599 1 17916325929270751755
12633257 1 17974568301497650162
13122387 1 18411978100329283456
13140716 1 18339353068271293832
14223421 5 18268150863871658253
14725015 67 18338503252866756545
14787075 74 17972032806156751910
19930381 70 15888831250981788914
20691752 17 18188773984500477039
20715895 44 16313301408673263397
20905425 154 18270967954491224724
23227448 37 18343018896009530079
23419403 2 17830992978242744927
23559900 14 17478612309185624215
3052486 1 18335707101015072300
3797600 57 16881645948117447226
392239 28 18045506571414083099
57091435 65 17904194837340624010
6287921 2 17773900729205786111
7097593 13 17467626001590772451
9925002 15 16767301295884016382

> <PUBCHEM_SHAPE_MULTIPOLES>
485.14
6.18
4.88
1.34
0.65
1.21
-0.24
1.08
0.84
-1.31
1.15
0.6
-0.76
0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
1036.185

> <PUBCHEM_SHAPE_VOLUME>
267.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$