71396742
  -OEChem-12282221503D

 37 37  0     0  0  0  0  0  0999 V2000
   -1.8796    2.8736   -0.5201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7194   -2.8630   -0.8761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3137   -2.2092    0.6064 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0074    0.1353   -0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9987    0.3319    1.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4508    0.0031    0.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5639    0.3898    0.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4175   -0.2170   -0.7667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0890    0.4969   -0.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1887   -0.7814    0.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0099    1.6145    0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5151   -0.7277    0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3363    1.6681   -0.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5108    0.5645   -0.7382 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8472   -0.3876   -0.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4457    1.0751    0.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2771   -1.9668   -0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9370    0.9785   -0.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7394   -0.7635   -0.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1054   -0.4805    1.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2395    1.2511    1.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7340    0.9079    0.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5202   -0.8380    1.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3702    0.6342   -1.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1236   -1.1091   -1.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2615   -1.7347    0.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5794    2.5259    0.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5761    1.2349   -1.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8770   -0.3951   -1.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9342   -1.2527    0.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5214   -0.5422   -1.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1841    0.5002    0.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4230    0.4204    1.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4748    1.1065   -0.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1783    2.0844    0.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2106    3.5686   -0.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2388   -3.6938   -0.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 36  1  0  0  0  0
  2 17  1  0  0  0  0
  2 37  1  0  0  0  0
  3 17  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 15  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  2  0  0  0  0
 11 27  1  0  0  0  0
 12 17  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71396742

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
31
24
3
10
5
30
22
6
27
20
8
18
25
23
12
13
2
9
16
4
26
17
14
19
15
21
11
28
29
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.53
10 -0.15
11 -0.15
12 0.09
13 0.08
14 0.14
17 0.63
2 -0.65
26 0.15
27 0.15
3 -0.57
36 0.45
37 0.5
5 0.14
7 -0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 donor
1 15 hydrophobe
1 16 hydrophobe
1 2 acceptor
1 3 acceptor
3 2 3 17 anion
4 4 5 6 8 hydrophobe
6 7 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
45

> <PUBCHEM_CONFORMER_ID>
04416D8600000001

> <PUBCHEM_MMFF94_ENERGY>
35.4149

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.653

> <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 18335707143869501112
11315181 36 17132113537884796584
12011746 2 18409439294332731653
12236239 1 17458626688312094280
12390115 104 18126854789535447465
13140716 1 18336819918166740553
13167823 11 18333729092713791794
14386348 63 17775569732644342446
14790565 3 18338241453505448353
14911166 2 18410562981862295181
15042514 8 18337113457722279643
15048467 5 15068619353984712245
16945 1 18263342764475709833
17804303 29 18342174500685447680
17870717 6 18342749490096753734
19141452 34 17916308405994516791
200 152 16343699911688264256
20300324 65 18260552238513900700
20325693 3 18408603660367360566
20645476 183 17603301544537990571
20645477 56 18410292471773534760
20645477 70 16916508039557341758
20871999 31 18334291002467339338
21267235 1 18335706091550025795
21426921 1 18408323272444793044
2297311 6 18410581694923709102
23175994 123 17275103933775791680
2334 1 17975119152886952745
23402539 116 18114180852583071318
23557571 272 18340495542483045446
23559900 14 18342450474642742472
2748010 2 18049420820092361377
293599 30 18338232653238225953
4214541 1 18410856543246111776
559249 180 18335698322070465674
573450 72 18187633671258201066
58051976 100 18409165515557672102

> <PUBCHEM_SHAPE_MULTIPOLES>
332.24
10.97
2.32
0.87
21.85
0.66
-0.02
0.97
1.75
-3.36
0.35
0.12
0.04
0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
674.067

> <PUBCHEM_SHAPE_VOLUME>
195.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$