1206
  -OEChem-05072401573D

 26 26  0     1  0  0  0  0  0999 V2000
    3.1591    0.3582   -0.4294 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8259    0.1212    0.1321 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7590    0.3869   -0.9458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6567    0.2082   -0.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7760   -1.3108    0.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2588   -1.0360   -0.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3283    1.2918    0.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1820    0.1743    0.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5667   -1.2009   -0.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6362    1.1268    0.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2555   -0.1196    0.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6503    0.8129    0.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9227   -0.2708   -1.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8703    1.4081   -1.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4765   -1.4841    1.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9822   -2.0438   -0.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7962   -1.5443    1.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2038    1.3157   -0.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7350   -1.8840   -0.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8537    2.2656    0.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1219    0.5993    0.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3917   -0.8814    0.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9457    0.6900    1.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0494   -2.1710   -0.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1723    1.9687    0.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2739   -0.2481    0.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  2  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  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>
1206

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.9
10 -0.15
11 -0.15
18 0.36
19 0.15
2 0.27
20 0.15
24 0.15
25 0.15
26 0.15
3 0.14
4 -0.14
6 -0.15
7 -0.15
8 0.27
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 cation
1 1 donor
6 4 6 7 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>
000004B600000001

> <PUBCHEM_MMFF94_ENERGY>
21.6131

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17022903471439678206
10857977 72 17988926695243462905
11031198 65 14836132052217639468
11062470 55 15863786205492875357
12251169 10 18411984662933608737
12932764 1 18333447621293290756
13024252 1 15357695280258095605
14144814 61 18410855434374188802
14325111 11 18341897355093637612
15076042 46 18197778791231470459
15219456 202 17489318438187640878
15775835 57 18341335508988977179
16945 1 18408612465371979893
18186145 218 14549019909936045272
190213 19 18408323285144786366
20201158 50 13839981110069055856
20528008 55 18271800233417172161
20645464 45 17489593359102247341
20711985 327 17530687614949128380
20871998 184 17988367073926990047
21061003 4 15647058157090657420
22445834 79 18333731290840079683
23402539 116 18059848468453846933
23552423 10 18118688953077770301
369184 2 18410572864587006045
75552 356 18412828014280042343

> <PUBCHEM_SHAPE_MULTIPOLES>
221.39
6.18
1.31
0.88
4.38
0.13
0.04
-0.23
-1.43
-0.63
-0.1
0.11
0.01
-0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
443.099

> <PUBCHEM_SHAPE_VOLUME>
131.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$