70027035
  -OEChem-05102417563D

 29 32  0     0  0  0  0  0  0999 V2000
   -4.2513   -1.6480   -0.2677 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5052   -0.5758   -0.0876 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2948    2.0509    0.3145 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9014    0.4529    0.0541 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0973   -0.9182   -0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7997   -0.2597   -0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5280    0.3847    0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2059    1.0752    0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7497   -1.2685   -0.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5652    1.3932    0.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4001    0.4161    0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7874    0.0327    0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0055    1.7114    0.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3032   -0.7838   -0.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6253    0.5815   -0.9569 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2930   -0.8871    0.9323 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9689    0.2104   -1.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6365   -1.2583    0.8802 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4745   -0.7094   -0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4502   -2.3005   -0.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8831    2.4209    0.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3142   -2.6455   -0.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7039    2.5296    0.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3294   -1.1177   -0.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2501    1.2964   -1.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6561   -1.3233    1.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6212    0.6367   -1.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0306   -1.9740    1.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5206   -0.9985   -0.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 14  1  0  0  0  0
  1 22  1  0  0  0  0
  2  6  2  0  0  0  0
  2 11  1  0  0  0  0
  3  8  2  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 10  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  1  0  0  0  0
 15 25  1  0  0  0  0
 16 18  2  0  0  0  0
 16 26  1  0  0  0  0
 17 19  2  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70027035

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 0.03
10 -0.15
11 0.31
13 0.16
14 0.04
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.62
20 0.15
21 0.15
22 0.27
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 -0.57
5 -0.15
6 0.31
7 0.23
8 0.31
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 donor
1 2 acceptor
1 3 acceptor
3 1 4 14 cation
5 1 4 5 7 14 rings
6 12 15 16 17 18 19 rings
6 2 3 6 8 11 13 rings
6 5 6 7 8 9 10 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>
6

> <PUBCHEM_CONFORMER_ID>
042C871B00000001

> <PUBCHEM_MMFF94_ENERGY>
54.4051

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.744

> <PUBCHEM_SHAPE_FINGERPRINT>
10968037 39 18409169930673250188
11045515 52 17749388161173585789
11046707 91 18413107255794761281
11315181 36 18273218594969513232
12107183 9 17540808396081210136
12236239 1 18187085040245735198
12553582 1 18341319059259198878
12596602 18 13398626160490728399
13167823 11 18261110755639137906
13288520 33 18341896281325446381
13533116 47 18186798046637372530
13675066 3 16271928207389314081
13690532 89 18410011039624989385
13760787 5 18113343006888812969
13862211 1 18342452656011336007
14115302 16 17967821582290909710
14251752 14 17967806107792813293
14386348 63 17489312975210792886
14576447 43 18260267439279865290
15188451 53 16271631400091475039
15196674 1 18340485659715830993
15536298 74 18200590427031710704
17804303 29 18272931643782951457
17834072 33 18260267456079906910
1813 80 17967822604529991534
18222031 100 18060133266896448461
18681886 176 18410856573611342342
19141452 34 17418372527836378599
19489759 90 16559034870326340627
200 152 18186801370308640712
20028762 73 17703221953289205855
20281475 54 18409728422329448408
20374829 77 18413387644271177661
20645477 70 15864343602744803458
21033648 29 15769201752758580298
21267235 1 18411144636007854827
221490 88 18191030216424889411
22646028 1 18334293158688374602
22854114 59 16128937819898427686
22950370 63 18408887342920286139
2297311 6 18059584563892951372
23366157 5 18046901851390129240
23402539 116 18272645745137391783
23522609 53 18121814783306179769
23536379 177 17095239198737671325
23557571 272 17845948333255258948
23559900 14 18341606070401463440
239999 70 18202285823350087244
29717793 49 18335704910460269974
3004659 81 18259985955650072486
335352 9 18412543207147467933
3411729 13 17843671395641939392
34797466 226 17560812073846857020
351380 3 18411135844204642055
4214541 1 18409729530193796221
4463277 17 18411983567664343664
465052 167 18341900730911974471
474 4 17459763708127059396
4921388 177 15719684254843921043
5104073 3 18200597016101867435
5374978 207 18341888602572845800
542803 24 17385444314805064406
559249 180 18190172404166351570
573450 72 18337104571155213624
67856867 119 18261954167469022364
7164475 11 18115867404620176724
8863177 126 17972891525371152387
9709674 26 18123184877587935851

> <PUBCHEM_SHAPE_MULTIPOLES>
371.09
11.95
1.62
0.82
1.67
0.32
-0.02
-4.13
-1.02
-0.57
0.17
0.78
-0.04
-0.82

> <PUBCHEM_SHAPE_SELFOVERLAP>
852.664

> <PUBCHEM_SHAPE_VOLUME>
191.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$