18940796
  -OEChem-12282221213D

 25 25  0     0  0  0  0  0  0999 V2000
   -2.4129    0.9100    0.4066 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5062    2.1968   -0.1717 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0063   -0.2177    0.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9939   -0.1257   -0.9192 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4399   -0.1115   -0.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4248   -0.1937   -0.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4495   -0.1613    0.8410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1417    0.9355   -0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0530   -1.4286   -0.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3604   -1.4956    0.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9906   -0.3083    0.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8793   -1.1672    0.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8237    0.5801    0.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1629   -0.9530   -1.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1543    0.7820   -1.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6435   -0.9296   -0.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5680    0.8277   -0.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2939    0.6658    1.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4677   -0.0856    0.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3690   -1.1014    1.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5351   -2.3457   -0.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8696   -2.4472    0.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0102   -0.3063    0.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4902    2.2577   -0.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0646    3.0021    0.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  2  0  0  0  0
  2  8  1  0  0  0  0
  2 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  9 10  2  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18940796

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
5
7
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.62
10 -0.15
11 0.16
2 -0.9
21 0.15
22 0.15
23 0.15
24 0.4
25 0.4
4 0.14
6 -0.14
8 0.41
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 cation
1 2 donor
1 7 hydrophobe
6 1 6 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0121037C00000001

> <PUBCHEM_MMFF94_ENERGY>
26.2751

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18342460365202929281
11132069 177 18343304760084120958
12251169 10 18343585165745863266
13024252 1 16225765203444651799
13897977 58 18339928211979590700
15219456 202 17846226496996742382
16945 1 18269293351453901023
17846911 113 18271525308086278905
20528008 55 18272082807694358130
20645464 45 17847065475581204190
20653085 51 11599719605908001542
20871998 184 18273218616207200343
21650355 55 18409725200877084122
23402539 116 18272923938954533551
23552423 10 17686915220790691485
369184 2 18408040706187511239
75552 356 18410858775864130263
90316 7 18261672584564293156

> <PUBCHEM_SHAPE_MULTIPOLES>
216.41
6.15
1.51
0.83
6.96
0.48
-0.02
-1
1.89
-1.11
-0.05
0.28
-0.05
-0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
432.463

> <PUBCHEM_SHAPE_VOLUME>
126.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$