106415422
  -OEChem-06192423243D

 19 19  0     0  0  0  0  0  0999 V2000
   -1.9822   -0.9119   -0.4719 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7895   -1.2976   -0.4279 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9740    0.8704   -0.6095 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0311   -0.9637    0.4380 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2338    0.5445   -1.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3950    0.3104   -0.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0318    1.0810    0.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8877   -0.0931   -0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0413    0.2378    1.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0392    0.5004    0.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0248   -0.2782    0.9694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0575   -0.3378   -1.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4577    1.3890   -1.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1333    1.8465   -0.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8023    2.0975    0.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7817    0.4443    1.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    1.5727    0.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8615    0.1624    1.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0311   -1.3537    0.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  8  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  2  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
106415422

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
19
26
20
11
22
21
7
3
25
15
23
16
2
24
6
13
27
18
12
4
8
14
5
17
10
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.02
10 -0.14
11 -0.3
14 0.37
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.57
3 -0.73
4 -0.41
5 0.48
6 -0.04
7 -0.15
8 0.62
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 11 hydrophobe
1 2 acceptor
1 3 donor
1 4 acceptor
5 1 4 6 7 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>
0657C53E00000001

> <PUBCHEM_MMFF94_ENERGY>
7.8325

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 14117520956191355738
11031198 65 11815626297449098100
11127187 94 13695588862538164969
12251169 10 18343865528120419784
12382932 28 18341332214706921384
12897270 3 8070022246825843325
12932764 1 17346599655738619356
14390081 3 11671780434087672615
15775835 57 15267059233412573080
18186145 218 12895078452853273776
20201158 50 15068337904118279616
20281407 28 17313100839349204284
20361792 2 16732706064279496863
20645464 45 17275109418200796637
20653085 51 9799684917866452007
20671657 53 14129058084942395446
20711985 327 17822014220034298332
20711985 344 15502914360406604237
21061003 4 18260822692251310012
21119208 17 11458421345052485635
22485316 2 16877660179732665816
369184 2 17917715673693155013
528716 315 8502368944966988177
93112 12 11097859596514963514

> <PUBCHEM_SHAPE_MULTIPOLES>
204.67
6.33
1.11
1.08
3.11
0.13
-0.12
-3
-0.04
-0.04
0.09
-0.27
-0.04
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
412.236

> <PUBCHEM_SHAPE_VOLUME>
120.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
