70027033
  -OEChem-05012417303D

 29 32  0     0  0  0  0  0  0999 V2000
   -0.7602    1.0591   -0.1637 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7740   -1.1378    0.1730 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1084    1.3770   -0.2117 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1034   -1.3660    0.2091 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5572    0.6860   -0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5223   -0.6842    0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5176   -0.0662    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7469    1.4028   -0.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7372   -1.3782    0.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9497    0.7050   -0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9475   -0.6890    0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9599   -0.0254    0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6874   -1.1307   -0.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6267    1.1194    0.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0818   -1.0914   -0.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0209    1.1589    0.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2534    0.6798   -0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2509   -0.6729    0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7485    0.0536   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0975    1.9999   -0.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7345    2.4764   -0.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7305   -2.4528    0.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1876   -2.0320   -0.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0908    1.9931    0.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6485   -1.9517   -0.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5406    2.0490    0.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1703    1.2487   -0.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1657   -1.2449    0.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8341    0.0842   -0.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  1 20  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3 10  2  0  0  0  0
  3 17  1  0  0  0  0
  4 11  2  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  2  0  0  0  0
 14 24  1  0  0  0  0
 15 19  2  0  0  0  0
 15 25  1  0  0  0  0
 16 19  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  2  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70027033

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 0.03
10 0.31
11 0.31
12 0.05
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.16
18 0.16
19 -0.15
2 -0.57
20 0.27
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 -0.62
4 -0.62
5 -0.15
6 0.23
7 0.13
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 donor
1 3 acceptor
1 4 acceptor
3 1 2 7 cation
5 1 2 5 6 7 rings
6 12 13 14 15 16 19 rings
6 3 4 10 11 17 18 rings
6 5 6 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>
042C871900000001

> <PUBCHEM_MMFF94_ENERGY>
50.8054

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.744

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18413388760936300839
11401426 45 18411136939621398833
11471102 20 18334857225375477916
12107183 9 17620196434141501243
12236239 1 18272651246615983723
13167823 11 18413386553365594631
13533116 47 13901640593290498772
13862211 1 18335135384611335234
14528608 73 18411983593697631876
15196674 1 18410575084663078913
15788980 27 18407761439045458851
17834072 33 18342737433485191509
18681886 176 18201995568880052906
19489759 90 16415481532702730267
200 152 18272368681076302107
20612939 158 18114185267134472132
20645477 70 18410293571533277374
21033648 29 17023449932897982893
21267235 1 18410863152425404791
21641784 216 17458922431065064740
21709351 56 18335414677844854325
23402539 116 18201996634090010077
23402655 69 18413106156488667015
23536379 177 18343021077420425787
23557571 272 14836136433036737681
23559900 14 18271800280582944969
26918003 58 17967535679213356153
29717793 49 18131633361341894325
300161 21 18411975858572301365
3004659 81 18335986394232649678
335352 9 18408324398243098702
34797466 226 16988569051598342092
3545911 37 18411983564007361505
4073 2 18040722510110657466
4214541 1 18412262822728368769
42788 4 18411136935115428451
4340502 62 16153426142898720194
4463277 17 18410855455907222964
474 4 18041001794632811189
4990 188 18060426811005457230
5104073 3 18410574002378839507
542803 24 17703792513739135897
602551 16 15984809506407914271
67856867 119 18341330114568731429
7495541 125 17346312751817641195
77779 3 18412263934929531247
8272917 22 18341054017017572206
9971528 1 18113617902192099316
9981440 41 17256523544128539297

> <PUBCHEM_SHAPE_MULTIPOLES>
371.09
13.21
1.51
0.66
3.29
0.01
0
0.12
0.04
-0.2
0
0.16
0
-0.7

> <PUBCHEM_SHAPE_SELFOVERLAP>
850.905

> <PUBCHEM_SHAPE_VOLUME>
191.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$