11099
  -OEChem-05072406143D

 25 25  0     1  0  0  0  0  0999 V2000
   -1.7959   -1.8622   -0.0742 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9979    0.3335    0.2992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8355    0.1198    0.1713 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5322   -0.5047   -0.4395 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4213    0.4485    0.3904 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0485   -0.2794   -0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2150    1.9179    0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7454   -0.0050   -1.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4805   -0.3539    1.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1128    0.2018   -1.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8477   -0.1471    1.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6640    0.1307    0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7856   -0.4135   -1.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2333    0.3251    1.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1990    2.2489    0.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3852    2.0893   -1.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9028    2.5634    0.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3278    0.0534   -2.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1373   -0.5793    1.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9947   -0.8638    0.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0657    0.2319   -0.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0850   -1.8838    0.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7377    0.4177   -2.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2717   -0.2057    2.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4073    0.5131   -0.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 22  1  0  0  0  0
  2 12  1  0  0  0  0
  2 25  1  0  0  0  0
  3  5  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  2  0  0  0  0
  9 19  1  0  0  0  0
 10 12  2  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11099

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.68
10 -0.15
11 -0.15
12 0.08
18 0.15
19 0.15
2 -0.53
20 0.36
21 0.36
22 0.4
23 0.15
24 0.15
25 0.45
3 -0.99
4 0.42
5 0.27
6 -0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 2 donor
1 3 cation
1 3 donor
6 6 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
00002B5B00000001

> <PUBCHEM_MMFF94_ENERGY>
24.2634

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.449

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 15864074264891846996
11031198 65 16343707629280420981
11471102 22 15357701859694481216
12138202 97 17774995782688865055
124424 183 17704067365976593754
12716758 59 18271254832473379535
12932764 1 17703781513953454926
13581323 91 18409728465126101427
13839132 238 18129101113143926157
15219456 202 17632302224429681700
15775835 57 18261675865919099617
16945 1 18410018740416864293
17844478 74 17489596662201181849
18186145 218 17488194702997179517
200 152 16950560025985461107
20201158 50 16773801385051452310
21293036 1 15482669087200817780
22802520 49 17272306638476285173
23402539 116 18271515451542412877
25 1 16343427210976265925
2748010 2 14978246254048783410
276578 36 18338527326485588883
305870 269 18191868920558952595
528886 8 15267339613151621726
77492 1 17822293500235111183

> <PUBCHEM_SHAPE_MULTIPOLES>
230.23
5.4
1.21
1.15
0.03
0.09
-0.09
1
0.67
-1.06
0
0.58
-0.02
-0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
471.392

> <PUBCHEM_SHAPE_VOLUME>
134.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$