25125
  -OEChem-10271523363D

 26 26  0     0  0  0  0  0  0999 V2000
    3.0128    0.2592   -0.0949 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6194    0.2776    0.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6712   -0.0803   -0.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7677   -0.0454   -0.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3881   -1.0808   -0.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8979    0.7039    0.9810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3644   -1.1948    0.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4916    1.1360   -0.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7020   -1.1625    0.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8293    1.1682   -0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4343    0.0189    0.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4649   -0.4047    1.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3662    1.2844    0.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8666   -1.0834   -1.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8215    0.6067   -1.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9184   -1.3390   -1.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1511   -1.8539    0.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4665   -1.1288   -0.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9370    0.7407    0.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8484    0.0461    1.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6394    1.7205    1.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8032   -2.1202    0.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0298    2.0377   -0.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1731   -2.0572    0.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3996    2.0883   -0.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4757    0.0442    0.7191 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  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5 16  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
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  2  0  0  0  0
  8 23  1  0  0  0  0
  9 11  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 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25125

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
5
6
2
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.81
10 -0.15
11 -0.15
2 0.27
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 0.14
4 -0.14
5 0.27
6 0.27
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 cation
6 4 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
0000622500000001

> <PUBCHEM_MMFF94_ENERGY>
26.0081

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18341891866241796104
11132069 177 18334293171394019389
12251169 10 18336265729529630876
124424 183 18130222670838520584
12932764 1 17918273177517262446
13024252 1 13479131290081031821
13296908 3 18413390930042543374
14144814 61 18114178618588076298
14325111 11 18411700971822169790
15219456 202 18272373044499454238
18186145 218 16702305663378501812
190213 19 17603586326576091966
20279233 1 18343018891566993062
20361792 2 15864067697755125894
20528008 55 18413103965939307927
20645464 45 18272939301793893351
20645477 70 17632013040429936278
20715346 28 18343584040543527156
20871998 184 18341057427379860815
22485316 2 13767929039343200704
23402539 116 18412536631499510959
3248919 1 18260263075160537174
369184 2 18060700593716904455
43471831 8 17967530138732555027
449060 50 18342738559241643048

> <PUBCHEM_SHAPE_MULTIPOLES>
221.39
6.96
1.28
0.88
4.41
0.1
-0.03
-0.25
-1.41
-0.46
0
0.32
-0.03
0.73

> <PUBCHEM_SHAPE_SELFOVERLAP>
441.779

> <PUBCHEM_SHAPE_VOLUME>
132.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
