121569161
  -OEChem-06192423263D

 36 37  0     0  0  0  0  0  0999 V2000
    4.1442    1.0194    1.3275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4195   -0.3975   -1.1339 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0200    0.0459   -0.4794 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7039    0.2664    0.9751 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3937    1.2850   -0.9240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9465    1.3558   -0.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7428    1.4859    0.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5853    1.2948    0.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0372    1.4816   -1.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7593    1.3600    1.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3818    1.5467   -1.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1807    1.5524    0.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8612    0.0387    0.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7515   -1.1047   -1.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4467   -1.2875    1.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2840   -2.2841   -0.8638 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1571   -2.3709    0.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2846   -0.6061    0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7470   -1.8606    0.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3333   -2.8210   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5218    1.3676   -2.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9156    2.1459   -0.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3362    1.2052    1.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2291    1.5289   -2.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0284    1.3128    2.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1375    1.6424   -1.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3071    2.2292    1.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7909    1.9585   -0.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0919   -1.0115   -2.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6244    0.0011    1.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1028   -1.3385    1.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0734   -3.1829   -1.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5747   -3.3391    0.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6031   -1.9885    1.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4956   -2.7328   -1.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6678   -3.7336    0.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 18  2  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 12  1  0  0  0  0
  4 18  1  0  0  0  0
  4 30  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  2  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 29  1  0  0  0  0
 15 17  2  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
121569161

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.57
10 -0.15
11 -0.15
12 0.44
13 0.62
14 -0.04
15 -0.14
16 -0.15
17 -0.15
18 0.62
19 -0.14
2 -0.57
20 -0.3
23 0.15
24 0.15
25 0.15
26 0.15
29 0.15
3 -0.47
30 0.37
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.73
5 0.44
6 -0.14
7 -0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 20 hydrophobe
1 4 donor
6 3 13 14 15 16 17 rings
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
2

> <PUBCHEM_CONFORMER_ID>
073EFF8900000001

> <PUBCHEM_MMFF94_ENERGY>
43.3518

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10042902 136 18337687325282354614
10498660 4 11097853025489638607
11595378 159 15195298494677105955
11796584 16 18335414647874807411
12363563 72 17749679489015860220
12422481 6 18126874650065000427
12596602 18 16486701384585005763
12824470 246 18412834572821905393
12892183 10 17917992771629095585
13255334 9 18411424972802589711
13544653 18 18343019986752030929
13583140 156 17703779293603569417
1420 369 18411143554087585379
14251740 57 18130517378726145422
14251751 18 18334290955096105139
146900 427 17131267003735631528
14848178 5 18408880746209494911
14848178 96 10231758859835803763
15163728 17 10737282403454451689
15239154 128 9943804474040059793
15342816 4 17967531268266112312
16752209 62 16226329192780652552
17959699 21 8862939480891436358
1813 80 18040721385224715221
18186145 218 13912906206086651892
19141452 34 18263650554711989053
193927 3 18334306383082732739
19752476 56 9151167637167626390
20281475 54 18336274482799821117
20626108 58 18333729113397207592
20645477 70 17313402139911115480
21315759 227 18115870879017156219
21673915 165 18412824702649624354
21864079 5 9583517581945220879
22620623 9 17240754031046430069
23503958 8 18413112758133242321
23559900 14 18271245998079313368
26918003 58 18057317293390970016
2838139 119 8430311307853072450
316301 35 18192992617712705050
4463277 69 18334858307343389324
463206 1 17750519464212363018
5104073 3 18131071498004688729
5281201 14 11530773586747872624
633830 44 16443643310766164781
76465 3 18187364311524557700
7808743 9 11671477024977017874

> <PUBCHEM_SHAPE_MULTIPOLES>
389.89
11.46
2.85
1.36
6.42
1.73
-0.11
9.93
1.93
1.07
-0.17
-0.46
-0.31
0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
821.592

> <PUBCHEM_SHAPE_VOLUME>
216.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
