91984
  -OEChem-10091912243D

 35 35  0     0  0  0  0  0  0999 V2000
    1.2741    0.4845    0.2336 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3540   -0.2370   -0.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5928   -1.5629    0.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6268    0.6230   -0.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0631    0.1946    0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9922   -1.3647    1.7843 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4434    1.9557   -1.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0704    0.9306    0.6893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4194    0.6382    0.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4585   -0.8455   -0.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7878   -0.3961   -0.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8073   -1.1378   -1.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4515    1.4450    1.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2254   -0.7276   -0.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1238   -0.4366   -1.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6986   -2.1945    0.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3834   -2.1269   -0.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4460    0.0720   -0.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9447    0.8536    0.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5043    1.1812    0.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9814   -0.9094    1.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2677   -0.7587    2.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0453   -2.3398    2.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1112    1.8032   -2.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7132    2.5931   -0.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3935    2.4990   -1.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7830    1.7378    1.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2571   -1.4535   -1.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0776   -1.9458   -1.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9976    2.2156    1.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1047    1.9575    0.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0552    0.8062    1.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7543    0.1292   -1.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3415   -1.5628   -1.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7094   -1.0221    0.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 15  1  0  0  0  0
  3  6  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  7  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  8  2  0  0  0  0
  5 10  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  2  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91984

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
40
38
3
21
16
30
34
13
41
36
32
18
24
39
9
31
29
37
20
27
7
10
25
8
35
33
15
4
14
11
23
2
12
28
26
5
22
6
17
19

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.87
10 -0.15
11 -0.14
12 -0.15
13 0.14
14 0.14
2 0.37
20 0.4
27 0.15
28 0.15
29 0.15
5 0.1
8 -0.15
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 cation
1 1 donor
1 6 hydrophobe
1 7 hydrophobe
6 5 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0001675000000001

> <PUBCHEM_MMFF94_ENERGY>
38.0054

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10980938 120 18335141994655687572
12932764 1 18041284270500152972
13296908 3 15626221316506405985
13538477 17 18271235131622033726
14144814 61 18273776042710963075
14289901 80 17313108570153206621
14325111 11 18059861631842780613
15279307 12 18410290350186577054
15375358 24 15719385170237526063
15669948 3 17988639735350981007
15775835 57 18342185444288556424
16752209 62 17775000189573308455
16945 1 17632287999846254391
1813 80 18046624509021237906
18186145 218 18186524280472596182
19026448 4 16950281797850863439
19026448 5 18407760318037921601
19422 9 18412265012607873315
20279233 1 16081087082236606274
204376 136 17459759314269669372
20510252 161 17203611484456217131
20559304 39 18273208690795975474
20645464 45 15502372365545709541
20645476 183 18338236084584520263
20645477 70 17604136047962209186
20715346 28 15554158242227364866
21499 59 17896888853478959676
22169311 21 16588027913339009115
2255824 54 18187366511186324690
23048698 100 18261108577826870823
23463225 33 18271244911077833295
23532345 1 17676487280445179148
23557571 272 16128362813792614523
23559900 14 17131838625512605948
23598291 2 18337677403933851892
3248919 1 18342732996768410446
474 4 17970071247791120956
57096353 35 18271524298821627917
6049 1 16153709769564277438
7615 1 18411691071875242064
77492 1 18411135831319389386
88987 49 17561073713930832414
9981440 41 17261590094664028568

> <PUBCHEM_SHAPE_MULTIPOLES>
283.13
7.55
1.69
1.29
0.45
0.24
-0.33
0.78
0.07
-0.94
-0.05
-0.34
-0.1
-2.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
565.177

> <PUBCHEM_SHAPE_VOLUME>
169

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$