2512520
  -OEChem-06192423183D

 23 23  0     0  0  0  0  0  0999 V2000
   -3.9880    1.1115    0.3016 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6840   -0.7709    1.0564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6231    0.1924   -0.7698 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2060   -2.5256    0.0963 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7232    0.0359   -0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9515    0.8413    1.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7439    0.6616   -1.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4607    1.0727    1.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9698    0.9547   -0.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9934   -1.3972   -0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7243   -0.2310   -0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0291    0.0545   -0.7463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5911    0.3451    1.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4456    1.8144    0.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3636    1.6089   -1.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9928    0.0218   -2.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9399    0.3134    1.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6939    2.0502    1.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4768    1.8680   -0.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    0.1353   -0.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7585    0.6197   -1.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8928    0.5530   -1.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5697   -0.8833   -0.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 11  2  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 21  1  0  0  0  0
  4 10  3  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 11 12  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2512520

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.29
10 0.36
11 0.57
12 0.35
2 -0.57
21 0.37
3 -0.73
4 -0.56
5 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 donor
1 4 acceptor
5 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
0026568800000001

> <PUBCHEM_MMFF94_ENERGY>
20.4709

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18040425612059126924
11031198 65 18411142428663495181
12138202 97 17771631427843091550
12897270 3 15410615942654173369
12932764 1 18131632279579828101
13380535 21 18409176506321252559
13380535 76 18187362155683291659
13571099 52 18130496543670532432
13705890 14 15482673519528147612
15775835 57 18201999945288203653
16945 1 18407760343549346988
170605 34 17560513014250312136
18186145 218 17916600858949398636
201361 129 18342181024830499537
20645477 70 18339917096709834591
21040471 1 18265894851117159214
21930827 45 17982454003556070542
23235685 24 18187361055955217253
276578 36 18411419513919898166
305870 269 18341606023193375946
3248919 1 18040714779675523581
5084963 1 17915462919985312372
7364860 26 18200593575321762478
8030462 33 18343866593662660413
81228 2 17403736043785557658

> <PUBCHEM_SHAPE_MULTIPOLES>
232.99
5.3
1.64
1.11
4.91
1.07
-0.01
-2.41
-0.04
-0.76
0.29
-0.27
-0.21
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
459.545

> <PUBCHEM_SHAPE_VOLUME>
138.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
