9012
  -OEChem-10261502323D

 30 31  0     0  0  0  0  0  0999 V2000
   -0.9532   -1.3928    0.3706 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9601   -1.3767   -0.3780 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1912    0.0706   -0.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2024    0.0670    0.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7538   -0.1223   -0.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7556   -0.1347    0.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5552    1.0062    0.6607 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5469    1.0218   -0.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1720   -0.6840   -0.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1759   -0.7038    0.9333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8994    1.1869    0.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8887    1.2090   -0.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5164   -0.5032   -0.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5177   -0.5164    0.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8801    0.4324    0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8741    0.4401   -0.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6649   -0.4060   -1.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2168    0.8264   -0.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6784   -0.4405    1.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2213    0.8184    0.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8011    1.5999    1.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7877    1.6259   -1.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9024   -1.4170   -1.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9100   -1.4523    1.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1827    1.9149    1.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1663    1.9535   -1.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2801   -1.0909   -1.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2851   -1.1154    1.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9269    0.5730    0.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9188    0.5858   -0.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  4 10  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 11  1  0  0  0  0
  7 21  1  0  0  0  0
  8 12  1  0  0  0  0
  8 22  1  0  0  0  0
  9 13  2  0  0  0  0
  9 23  1  0  0  0  0
 10 14  2  0  0  0  0
 10 24  1  0  0  0  0
 11 15  2  0  0  0  0
 11 25  1  0  0  0  0
 12 16  2  0  0  0  0
 12 26  1  0  0  0  0
 13 15  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9012

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
66
47
33
34
38
65
5
26
51
54
3
18
35
50
39
28
16
19
55
17
22
6
37
21
15
45
64
61
9
52
49
36
1
46
20
10
48
53
24
44
23
30
63
62
60
14
29
67
59
8
40
41
25
13
27
43
7
42
58
4
68
69
57
56
11
32
31
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.23
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
2 -0.23
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.14
30 0.15
4 -0.14
5 0.37
6 0.37
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
4 1 2 5 6 hydrophobe
6 3 7 9 11 13 15 rings
6 4 8 10 12 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
0000233400000002

> <PUBCHEM_MMFF94_ENERGY>
29.4169

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 15502657152670335868
100836 57 18412830183090879226
10354089 29 17894351086120876412
10688039 33 16950278486341928092
10730089 173 17989209230845201657
10912923 1 18408035217161486235
11045977 3 15719399459498981957
12236239 1 18410854360616540517
12516196 113 13767927918446576415
12596602 18 17530687619260140769
12916748 109 16988563506668676786
13167372 99 18334293119923321384
13533116 47 16805876300156175306
13631057 29 18264203785619046091
13685833 64 11167935888280603327
1420 363 15791732987979162177
14251752 14 17346321462306833286
14251764 18 18409162217407995154
14251764 75 14999415169036140462
14341114 176 16950285096301324868
14848160 23 15357696387969293777
15183329 4 15769784519685862275
15348495 7 15647063701904200040
17834072 8 15769777952854686724
17844677 252 17240762848202604468
19489759 90 17561363985195678959
200 152 11527952252853884442
20281389 69 18408881832593562784
21033648 29 16805867580961296085
21236236 1 18041282183605775891
212847 35 18411135849095396688
21315759 40 18410849962570471139
22224240 67 14273455916278833648
2297311 6 16845293856715918105
23198884 109 18273498978676351419
23402539 116 17988918972544079205
23536379 177 17632859707069251950
23559900 14 12750940162048476266
26918003 58 13912324586073483519
2767999 5 18411416215353437768
3545911 37 17489870427817123479
4325135 7 18412824707767401319
5104073 3 17822851017645676048
5283173 99 14692301590329772730
542803 24 18411136935104898439
54446538 1 18410854360616956264
59682541 52 16629688318705356629
59755656 215 17131841932584689950
59755656 520 18334855026084009087
8272917 22 18334857182859075306

> <PUBCHEM_SHAPE_MULTIPOLES>
336.97
16.91
1.32
1.05
0.07
0.07
0
-3.89
-0.02
-0.03
0
0.03
-0.06
-1.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
678.373

> <PUBCHEM_SHAPE_VOLUME>
196.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
