104513
  -OEChem-10271507423D

 26 26  0     0  0  0  0  0  0999 V2000
   -0.6709   -1.6082   -0.0164 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4364    0.9161   -0.5220 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5911   -0.1952    0.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6509   -0.3714   -0.8415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1906   -0.2188   -0.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4417    1.1814    1.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0432   -0.3995   -0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0590   -0.6192    0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7434    0.6863   -0.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3390   -1.2090    0.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6686    1.8374   -0.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3545   -0.9563    1.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8235   -1.3504   -1.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8942    0.3754   -1.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1759    1.3102    1.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5946    1.9857    0.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4514    1.3080    1.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1798   -1.3936   -0.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3418    0.3448   -0.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7242   -0.3159    0.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6806   -1.9722   -0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2348   -1.6747    1.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1281   -0.4543    0.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5086    1.6818   -0.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0643    1.9809    0.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1622    2.7618   -0.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  5  2  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  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
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
104513

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
5
4
3
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.08
10 0.18
11 0.18
2 -0.57
4 0.18
5 0.2
8 -0.14
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
3 3 6 7 hydrophobe
5 1 2 5 8 9 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>
2

> <PUBCHEM_CONFORMER_ID>
0001984100000001

> <PUBCHEM_MMFF94_ENERGY>
8.9347

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18343295981392884416
10857977 72 18335983155162481787
12251169 10 18341046423630956602
124424 183 18200586991563801638
12500047 106 18262230010946574636
12897270 3 8430317948188633442
12932764 1 18059853986906618886
13380535 76 18264767654272579111
13581323 91 18409167735823882878
14325111 11 18409729530441443270
15219456 202 18130231449804707326
15775835 57 18189054213783606792
16945 1 18337678619372855359
17834069 15 18337390439899311570
18186145 218 16271924930819630730
19422 9 17821732719572581186
19973954 147 18342454872072055360
20201158 50 18060136501333837406
20510252 161 18413111666741998825
20528008 55 18270676579693855307
20645464 45 18202849837564016863
20715346 28 18272370871235336020
20871998 184 18412548734095274535
21028194 46 18131069346431690480
21293036 1 9655582889802635995
23402539 116 18411973685662027183
23500284 214 18199755734924758961
2748010 2 18193008032107211247
369184 2 18272928345026417959
53812653 166 18340770325552425841
57812782 119 18343298171614987794
6333449 129 18411980230885951565

> <PUBCHEM_SHAPE_MULTIPOLES>
225.24
5.92
1.64
0.87
2.93
0.27
0.05
-0.1
1
-1.2
0.12
0.22
0.05
0.65

> <PUBCHEM_SHAPE_SELFOVERLAP>
433.799

> <PUBCHEM_SHAPE_VOLUME>
140.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
