436210
  -OEChem-05072423213D

 30 31  0     1  0  0  0  0  0999 V2000
    3.5831    0.6663    0.1805 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4730   -0.1170    0.2595 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0071   -1.2562   -0.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1275    1.2486   -0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5083   -1.2771   -0.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4626    1.4322    0.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4044   -0.7821    0.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0451   -0.0485    0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6235    0.7520   -0.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8402   -0.7866    1.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0125    0.8150   -0.9514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2293   -0.7237    0.8985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8154    0.0772   -0.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6916   -0.3723    1.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4900   -1.2626   -1.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7334   -2.2090   -0.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4739    2.0530    0.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2597    1.4186   -1.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7882   -2.3099   -1.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7115   -0.7000   -1.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7360    2.4918    0.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3427    1.2265    1.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0646   -1.1290    1.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3960   -1.2254    0.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4171    0.9073    0.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0255    1.3221   -1.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3958   -1.4160    1.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4692    1.4348   -1.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8546   -1.2990    1.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8969    0.1252   -0.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  2  0  0  0  0
 10 27  1  0  0  0  0
 11 13  2  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
436210

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
13
12
7
11
6
2
4
9
8
3
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.9
10 -0.15
11 -0.15
12 -0.15
13 -0.15
2 0.14
25 0.36
26 0.15
27 0.15
28 0.15
29 0.15
30 0.15
6 0.27
7 0.27
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 cation
1 1 donor
6 8 9 10 11 12 13 rings
7 1 2 3 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
0006A7F200000001

> <PUBCHEM_MMFF94_ENERGY>
30.4001

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18202001023435693134
10465860 250 18187638056024294546
10608611 8 18335134293484089117
11471102 20 18272368668043765556
11578080 2 14564196562843484671
11615757 297 17846782922541185515
12236239 1 16486973990153010815
124424 183 18187638077240674522
12932764 1 18260269637670391107
13296908 3 18334579031384665730
13581323 91 16805320002748255689
14144814 61 17489871531064484466
14251717 144 18131628971943515254
15219456 202 18408885144007787313
15309172 13 18131634495181858535
15653759 3 18040435498899638985
15775835 57 17703224117540518372
16945 1 18060421304957662238
17844478 74 18334581239235291141
18175812 5 18334575762983027983
18186145 218 18335987471509681739
190213 19 16415480449843489791
19049666 15 18190458251372043325
19422 9 16343706508325599031
200 152 17917422138559001615
20201158 50 18410013208488619275
20279233 1 18334576841083259019
204376 136 17987228027367788832
20606313 2 18343580733471618932
20645464 45 18260546732175728379
20645477 70 18200589202997569718
20715346 28 18335702766633129449
21639500 275 17917137403296243256
21730867 7 18342460356739647246
23402539 116 18040703788838506023
23557571 272 18040435481952067021
23559900 14 17968093067521998774
3248919 1 16917353636111666351
474 4 16628815487288855440
53812653 166 18187081724130199091
57812782 119 18333729121828633083
581208 293 18060134345286648030
6333449 129 18113897161234372359
69090 78 18410569613460696047
77492 1 16559031588480624797

> <PUBCHEM_SHAPE_MULTIPOLES>
262.55
6.67
1.41
1.03
0.45
0.09
0.03
-0.07
-0.25
-0.8
0.04
0.32
-0.07
1.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
540.138

> <PUBCHEM_SHAPE_VOLUME>
147

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$