7232
  -OEChem-10091911243D

 33 35  0     0  0  0  0  0  0999 V2000
    0.7165    1.6331   -0.3277 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2815    2.0797   -0.2377 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5125    0.1881   -0.2098 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1727   -0.2406   -0.0407 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9802    0.1406   -0.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6783    0.8774    0.7187 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4276   -1.3194   -0.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1969    0.7629    0.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9464   -1.4328   -0.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6466   -0.6931    0.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9414    1.0335   -0.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3202    0.7170   -0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5427   -0.4417    0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7222    0.6763    0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1938   -1.6837    0.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3414   -0.5656    0.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5891   -1.7316    0.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2223    0.6271   -1.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3614    0.4665    1.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4166    1.9419    0.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9655   -1.8098   -1.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0935   -1.8690    0.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6653    1.2420    1.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5419    1.3044   -0.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2765   -1.0204   -1.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2392   -2.4887   -0.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7319   -0.7359    0.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4313   -1.1978    1.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2914   -0.2710    0.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3160    1.5826   -0.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6159   -2.6007    0.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4256   -0.6194    0.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0882   -2.6886    0.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3 29  1  0  0  0  0
  4 11  2  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 30  1  0  0  0  0
 15 17  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  2  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7232

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
49
19
16
50
44
36
51
2
18
3
14
23
25
48
42
32
12
22
15
13
45
21
40
24
35
6
47
38
46
28
33
4
10
34
5
7
30
26
29
27
8
31
9
20
39
37
11
17
43
41

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.04
11 0.43
12 0.04
13 0.23
14 -0.15
15 -0.15
16 -0.15
17 -0.15
2 -0.08
29 0.36
3 -0.65
30 0.15
31 0.15
32 0.15
33 0.15
4 -0.57
5 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 4 acceptor
5 2 4 11 12 13 rings
6 12 13 14 15 16 17 rings
6 5 6 7 8 9 10 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>
1

> <PUBCHEM_CONFORMER_ID>
00001C4000000001

> <PUBCHEM_MMFF94_ENERGY>
15.8549

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.37

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18272075138017034816
10803635 8 17458335330420593263
10835480 77 18411972572590868044
11128504 68 16588032324634334430
12107183 9 17689152310188264624
12236239 1 17385442107366070876
12555020 224 18335693980058950775
12596602 18 15195277651316914486
13167823 11 18408319973851790098
13288520 33 18408041819016577101
13402501 40 18413392029480792326
13551218 46 18342178847393136119
13668630 136 15140963933262797042
13685833 64 18335425703226343387
1420 363 18413392033696151134
1420 369 18408044026218375486
14251731 8 18187079546966882373
14251752 14 16805591539360593245
14251764 18 18202289121863845657
14252887 29 17561091280710953236
14341114 176 18272654549883950736
14386348 63 18412827975641186958
15196674 1 18410576192806897854
15352361 1 18409731772140156092
15880784 105 18059858393326981738
17804303 29 18411141342200546477
17834072 33 18259990400693395244
17834072 8 18113611288485418621
17844677 252 18411706469655212912
17857418 61 18408038507090545514
1813 80 17530403940796415372
18222031 100 17675926491282340004
19141452 34 18343021125161133095
193927 3 18114755909363523939
200 152 17989203746314220377
20374829 77 18260828202498801493
20403669 9 18410296904032097774
21033648 29 17488726909479926520
21065199 12 18272367547337058072
21267235 1 18335710437487028579
2215653 11 18341325630912472933
2297311 6 18411990143317263820
23402539 116 18334571348057354069
23557571 272 18340489967457512676
23559900 14 18410568509147822305
239999 70 18343868801803579350
26918003 58 18273494563460553136
3004659 81 18113340816945920868
32948 21 9295293859125196400
335352 9 18408323277293746213
351380 3 17821445759474234394
42 15 18412265034130072172
4214541 1 18410856525290996973
4325135 7 18186524332677011284
5104073 3 18200589195087851064
542803 24 13398629459267989888
559249 180 18187360996194810171
57483677 66 18333729109154844858
5924683 9 17774432914815082959
67856867 119 18115593793465283020
77779 3 18412826863492732960
9709674 26 18262523722279830435

> <PUBCHEM_SHAPE_MULTIPOLES>
347.59
14.09
1.94
0.76
7.14
0.06
0.01
-4.89
1.73
-0.89
-0.11
0.48
0
0.83

> <PUBCHEM_SHAPE_SELFOVERLAP>
711.227

> <PUBCHEM_SHAPE_VOLUME>
201.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$