31160
  -OEChem-04162418573D

 26 26  0     1  0  0  0  0  0999 V2000
   -3.5247    1.0540   -0.5735 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6196   -0.2524    0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0990   -0.2690   -0.1162 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6244    0.1171   -0.7998 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8130    0.0621   -0.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9857   -0.7178    1.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4173    1.1961    0.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5281   -1.1222   -0.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7536    1.1450    0.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8643   -1.1733   -0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4771   -0.0397    0.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4888    0.4418    1.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3578   -1.2461    0.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2239   -0.9797   -0.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8365    1.1246   -1.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7731   -0.5521   -1.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9061   -0.0347    1.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0379   -0.7606    0.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6988   -1.7183    1.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5125    1.0285   -0.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0253    1.3039   -1.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8628    2.1236    0.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0603   -2.0118   -0.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2307    2.0275    0.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4275   -2.0959   -0.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5175   -0.0796    0.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  6  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  2  0  0  0  0
  8 23  1  0  0  0  0
  9 11  2  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
31160

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
3
10
4
5
2
7
9
11
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.99
10 -0.15
11 -0.15
20 0.36
21 0.36
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 0.27
4 0.14
5 -0.14
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 cation
1 1 donor
6 5 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
000079B800000001

> <PUBCHEM_MMFF94_ENERGY>
14.7665

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18060136527003414502
10980938 120 18202560704918982732
12251169 10 18342175600218154815
124424 183 18335975381345646085
12932764 1 18272092720742628207
13296908 3 18260548918092613839
13922767 16 18272363153195000720
14144814 61 18060422399915801451
14252887 29 18272091561376160906
14325111 11 18412260653358226375
15219456 202 18409444782494048205
15501101 241 18410291423833078828
15775835 57 17274822501463592128
18186145 218 17917717898132870983
20201158 50 18410011009433721746
20279233 1 18333448738190522447
20281407 28 17821731598063857926
20645477 70 18271799060891399799
20715346 28 18334858316286615319
20871998 22 17772196310732795350
22485316 2 17167857560690585315
23402539 116 15502367924765861838
3248919 1 17676489471052423991
42 15 18333454240017183523
449060 50 18339081600457378900
57812782 119 18334574655219049587
69090 78 18412542154527325011

> <PUBCHEM_SHAPE_MULTIPOLES>
221.39
7.19
1.25
0.89
5.01
0.06
-0.05
-0.31
-1.58
-0.62
0
0.38
-0.02
0.67

> <PUBCHEM_SHAPE_SELFOVERLAP>
441.047

> <PUBCHEM_SHAPE_VOLUME>
130.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$