1249482
  -OEChem-04242409553D

 31 33  0     0  0  0  0  0  0999 V2000
    1.2043    1.4441    0.0010 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7716    1.4804    0.0026 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5542   -1.1113    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5667    0.6828    0.0025 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1770   -1.6849    0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4223   -0.8385    0.0019 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0104   -3.1469   -0.0010 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8284    0.8650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8152   -0.5331   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6391   -0.1703    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7854   -0.4046    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8769    0.3885    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0277    1.5953   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0475   -1.2222   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2331    0.8891   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2452   -0.5015   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2693    2.8392    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2026    1.2548   -0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5125   -1.8259    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0260    2.6810   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0685   -2.3083   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6681    3.0303   -0.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6520    3.0250    0.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0786    3.5770    0.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5146    0.6854    0.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4997    0.7041   -0.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7670    2.1935   -0.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1729    1.4352   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1924   -1.0338   -0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3624   -3.9224   -0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0092   -3.3015   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 12  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  2  0  0  0  0
  4 11  1  0  0  0  0
  4 12  2  0  0  0  0
  5 11  2  0  0  0  0
  5 19  1  0  0  0  0
  6 12  1  0  0  0  0
  6 19  2  0  0  0  0
  7 19  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  2  0  0  0  0
 10 11  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 21  1  0  0  0  0
 15 16  2  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1249482

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
8
7
4
5
6
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.08
10 0.33
11 0.67
12 0.72
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.37
18 0.37
19 0.72
2 -0.84
20 0.15
21 0.15
28 0.15
29 0.15
3 -0.57
30 0.4
31 0.4
4 -0.62
5 -0.62
6 -0.62
7 -0.9
8 0.04
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 7 donor
4 2 4 6 12 cation
4 5 6 7 19 cation
5 1 3 8 9 10 rings
6 4 5 6 11 12 19 rings
6 8 9 13 14 15 16 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>
4

> <PUBCHEM_CONFORMER_ID>
001310CA00000001

> <PUBCHEM_MMFF94_ENERGY>
56.707

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.635

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18335137596318928613
10411042 1 17906172103241277155
10608611 8 18341047501367281896
10616163 171 18411983589366241430
11405975 8 18408318878735291722
12107183 9 17975406924195984122
12390115 104 18128269891439459249
12403259 226 18127405885283419713
12403259 415 18059293287874809024
12500047 106 18412821382655313027
13167823 11 18336262427174806810
13544592 145 18198071283116144694
13583140 156 17703219719752346618
13675066 3 18040724653441418192
13760787 19 18334576841447262426
14341114 176 18410300211236043368
14508225 48 18196638821782016855
14790565 3 18195815059397103561
15042514 8 18336271249406787587
15196674 1 18410575119566155712
15375358 24 18273216365749617774
15442244 35 18409166602068444320
17492 89 18338237167154233290
17844677 252 18337962285009655660
1813 80 16805325483416734844
18186145 218 17967244304611379990
19141452 34 18408323284849413397
200 152 17775280586402418847
20645477 56 18409732837692965621
20645477 70 16916793912158661462
21065198 57 18411418423457140874
21236236 1 18342457071775708415
21267235 1 18337680801047553442
21421861 104 17751069207747770170
21426921 1 18339360868010881455
221490 88 18265619973257636138
23402539 116 18342731915069602869
23402655 69 18410856573199931324
23557571 272 18271533086240202229
23559900 14 18271525291660972070
245318 6 16593384949414139588
300161 21 18411694392259456320
3004659 81 18335423414372868750
335352 9 18338517431028482654
34934 24 18409726244891818522
350125 39 18339084899245314041
3545911 37 18412547600160409672
4073 2 18114467851104321234
4214541 1 18410573998189431268
474 4 17604154821638604996
495365 180 17346020239408002064
5104073 3 18410290341696330826
543358 83 18337392643718642490
559249 180 18409725128300925162
573450 72 18334283288964525978
633830 44 17313108574833198360
77779 3 18410575119560971926
9709674 26 18343025475630896102

> <PUBCHEM_SHAPE_MULTIPOLES>
364.97
11.27
2.56
0.59
3.6
0.47
0
-2.78
0.02
-2.92
0
0.06
-0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
785.574

> <PUBCHEM_SHAPE_VOLUME>
202.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$