16342004
  -OEChem-04262406153D

 35 37  0     0  0  0  0  0  0999 V2000
   -2.4838   -1.8440   -0.1850 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7736    0.7653   -1.1292 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6049    1.6308    0.1753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2149    0.7212    0.0713 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1888   -0.5799   -0.0464 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2876   -0.3076   -0.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9800    0.9471    0.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2791   -1.4413   -0.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5861    1.5203    0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8931   -0.8942   -0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5644    0.4396    0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5477   -0.4085   -0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1941   -0.1688    0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2876    0.8940    0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7922    0.4247    0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6631    0.2786    0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1980   -0.6729    0.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5372   -1.0067    0.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9749   -0.2976   -0.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2656   -0.0386   -1.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3007   -0.6637   -0.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7399    1.7151    0.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0378    0.6872    1.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3803   -2.2082   -0.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5057   -1.9115    0.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6158    2.0448   -0.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3076    2.2527    0.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1214   -1.5438   -0.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2977   -0.7191   -0.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2793   -0.8954    0.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1775    1.4441    1.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1652    1.6321   -0.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6610   -1.1104    1.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1488   -1.7295    1.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9427   -0.3530   -1.0081 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 16  1  0  0  0  0
  2 19  1  0  0  0  0
  3 15  2  0  0  0  0
  4 11  1  0  0  0  0
  4 12  2  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  2  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16342004

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
41
34
26
22
17
36
10
32
39
20
42
5
28
38
15
14
4
44
31
29
6
35
11
7
16
37
25
12
30
21
23
43
24
40
27
13
33
8
9
18
2
3
19

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.08
10 -0.14
11 0.05
12 0.44
13 0.06
14 0.18
15 0.57
16 -0.14
17 -0.15
18 -0.15
19 -0.11
2 -0.08
28 0.37
3 -0.57
33 0.15
34 0.15
35 0.15
4 -0.57
5 -0.49
8 0.18
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 acceptor
1 5 donor
5 1 4 10 11 12 rings
5 2 16 17 18 19 rings
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00F95BF400000001

> <PUBCHEM_MMFF94_ENERGY>
20.0432

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.44

> <PUBCHEM_SHAPE_FINGERPRINT>
10299344 5 18259705588706339386
10638233 991 17313395547342012724
10968037 39 18186802491316281903
11315181 36 18130791178722398321
11524674 6 17132113558890544575
11719270 70 17988925540177504942
12091667 2 18187366528255092785
12166972 35 18409731797915942720
12236239 1 18186521016154896452
12516196 113 17275103933844122816
13288520 33 18413107277738894749
13533116 47 17676764285157500570
13914758 101 15195295183378405939
14123256 10 8718825392348294288
1420 363 16917071066213492758
14251752 14 18261390027070837404
14251764 18 18408604768442425742
14251764 46 18411417310580504838
14933364 13 18409450297553926452
15183329 4 18408885126833134506
15348495 7 17060047211825129362
15419008 47 16774075150936752064
15778101 99 18272092656972662193
17834076 25 18409449180819958654
17844677 252 18343024419290552272
19489759 90 17418377982434002457
20281389 69 18333730217051101052
21267235 1 18337676412255387899
220451 1 18040435490716139738
22224240 67 15841545280845966686
23035841 295 18408322181269632594
23081809 10 18260830410349394532
23198884 109 17676489453851520689
23402539 116 18202559592738867485
23522609 53 18117586009671742716
23536379 177 18334012787576300952
23559900 14 18199179762277087921
29717793 49 18409172108759759158
3004659 81 18334859420673536876
335352 9 18411416224887689773
34797466 226 17489314135174092652
3545911 37 18343302561150607643
397830 11 16342559829625798330
4073 2 17968662756526872034
4214541 1 18412262848218526297
42788 4 18410855469024103472
4340502 62 14620798206466742956
4463277 17 18409167723097243008
5104073 3 18270683189553553225
542803 24 17748544853171605728
559249 180 18411979161407641135
59755656 215 18273218569263311934
59755656 520 17603584145055037715
6327066 14 17898843545026166437
9965369 4 18410853239841170571

> <PUBCHEM_SHAPE_MULTIPOLES>
382.88
20.05
1.5
0.8
12.72
0.11
0.05
1.29
0.9
-1.3
-0.02
0.77
0
-0.99

> <PUBCHEM_SHAPE_SELFOVERLAP>
784.547

> <PUBCHEM_SHAPE_VOLUME>
222.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$