46947967
  -OEChem-05072401103D

 28 30  0     0  0  0  0  0  0999 V2000
    3.1414    0.6478    0.1526 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9320   -0.6183   -0.0547 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3330    0.6616    0.2728 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8634    0.0494   -0.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6181   -0.6207   -0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7944    0.9890    0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3481   -1.3070   -0.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6576   -1.6240   -0.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5382    0.3995   -0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9514   -0.2025    0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5104   -0.5094    0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2541    1.4028    0.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4102    1.0007   -0.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8568   -1.1149    0.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7745    1.2915   -0.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2209   -0.8243    0.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6798    0.3789    0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5536    2.0204    0.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6358   -2.0855   -0.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9879   -2.6298   -0.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7598    1.4601   -0.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2851   -1.5640    0.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2209    2.4540    0.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7462    1.7315   -0.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5176   -2.0572    0.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1330    2.2259   -0.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9261   -1.5347    0.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7421    0.6046    0.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  3 12  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5  8  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  2  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  2  0  0  0  0
 14 25  1  0  0  0  0
 15 17  2  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46947967

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 0.33
10 0.03
11 -0.18
12 0.04
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.15
19 0.15
2 -0.34
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.34
5 0.14
6 -0.18
7 -0.15
8 -0.11
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
3 1 2 5 cation
3 1 3 12 cation
5 1 2 3 5 12 rings
6 1 4 5 6 7 8 rings
6 10 13 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
02CC5E7F00000002

> <PUBCHEM_MMFF94_ENERGY>
44.4647

> <PUBCHEM_FEATURE_SELFOVERLAP>
27.956

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18337101376232581472
10366900 7 15410891851675314183
11089746 13 16773790407315478088
11287383 113 18335422382710039361
11471102 20 18272650138994436820
12107183 9 17622170057534510147
12236239 1 16774079565951744743
13675066 3 18408605885413478023
14123238 8 18333732420658909047
1420 363 18335144193557461347
14341114 176 18409454686831057497
14386348 63 18334580135528857931
15196674 1 18410573972403933183
15375358 24 18408606959039621315
15788980 27 18272930526980502831
15961568 22 17530970241088708804
16079462 125 18335125484854318293
17834072 33 18059852887384337671
17834076 25 16056881329809487151
17844677 252 18408892832163251709
19433438 28 18333449854824049169
19489759 90 17603584128069807665
200 152 17918272043819969433
20279233 1 18334021583616789947
20645477 56 18333730209172907221
20645477 70 18201721695805981070
21033648 29 18271792524125358897
21267235 1 18271252642541134054
21709351 56 18409724101402406021
23402539 116 17968090941280767039
23402655 69 18130786750204804103
23557571 272 17822291241066658717
23559900 14 18336828593736894898
239999 70 18341619187843599566
26918003 58 18411982464147639299
2916195 48 18334008415109988377
29717793 49 16916792842458642036
300161 21 17704064101474329855
33824 294 18410856530039813802
3545911 37 18411139134544891901
4073 2 18113624516178062658
42 15 18334579040301557023
4214541 1 18408323272576557909
42630746 31 18059858350968055070
42788 4 18410292514670193849
5104073 3 18335985259902179499
5283173 99 18262514780601681285
542803 24 16950567683479386359
77779 3 18409731746808072263
9999458 23 18261111903007108542

> <PUBCHEM_SHAPE_MULTIPOLES>
334.91
13.57
1.45
0.71
3.48
0.08
0
-1.67
1.09
-0.34
-0.05
0.23
0.02
1.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
737.186

> <PUBCHEM_SHAPE_VOLUME>
180.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$