708857
  -OEChem-04262400413D

 28 29  0     0  0  0  0  0  0999 V2000
    3.4107   -1.3436   -0.6106 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4442    0.9678   -0.1638 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6399   -1.2703    0.1730 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8414    0.5576   -0.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0409   -0.7530    0.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0087   -1.7625   -0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4456    0.0161    0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1683    2.3790   -0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0205    0.4185    0.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9056   -0.4493   -0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3098   -0.1774   -0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9131    0.9351    0.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3323    0.8354    0.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7379   -0.3535   -0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0979    0.4396   -1.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5067    1.3179    0.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0537   -1.1342    0.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9261   -0.5883    1.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1228   -2.6879    0.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1646   -2.0161   -1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0602    2.9159   -0.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4021    2.4987   -1.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8228    2.8561    0.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1841    1.3997    0.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6289   -1.4069   -0.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4037    1.7955    0.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0210    1.5968    0.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7503   -0.6881   -0.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  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  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  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 10  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 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  2  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
708857

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.08
10 -0.11
11 -0.01
12 -0.15
13 -0.15
14 -0.11
2 -0.79
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.7
4 0.37
6 0.25
7 0.49
8 0.37
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 2 3 7 cation
5 1 11 12 13 14 rings
6 2 3 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
000AD0F900000003

> <PUBCHEM_MMFF94_ENERGY>
30.4133

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18186516601166185597
10608611 8 18413103948859951304
10680689 15 18334301958759892146
11615757 297 17132116870294063074
13081056 2 18341894104167599264
13167823 11 18187642479804043538
13296908 3 18341895182077640582
14325111 11 18411981356146251506
15219456 202 18272371945019494454
17834074 16 18413109446323105726
18186145 218 18201446839658313498
19141452 34 18201724002762548879
1986462 14 18335422339807800260
200 152 17346595274829714167
20279233 1 18343306963639980566
20510252 161 18341050735683384401
20645477 56 18336267834369794941
20645477 70 17703794665797670910
21065201 7 18261108543883850986
22182937 141 18127979598552200073
22485316 2 18272088313932459686
22943178 12 18343018865913207886
2297311 6 18338529593879960108
2306618 200 18272376339034925737
23402539 116 18410003352023822575
23402655 69 18202003227012385388
23557571 272 18341057336847814100
23559900 14 18340484478852921706
3268164 11 17894903027672198549
3545911 37 18412265025798541892
4028521 119 18261103037656792773
42 15 18408887330404733746
4214541 1 18410856521285900688
474 4 16516823639836782556
5104073 3 18412262796721072186
573450 72 18041829637010465018
69090 78 18272085006765489375
77779 3 18411983559406439082
93112 12 18411138017784784252
9709674 26 18411425020311240430

> <PUBCHEM_SHAPE_MULTIPOLES>
282
9.59
1.77
0.72
3.89
0.38
-0.01
-0.65
0.09
-1.18
-0.19
0.11
0.01
0.82

> <PUBCHEM_SHAPE_SELFOVERLAP>
573.334

> <PUBCHEM_SHAPE_VOLUME>
165.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$