4909
  -OEChem-05122406333D

 30 31  0     0  0  0  0  0  0999 V2000
   -1.5353    2.2626   -0.4939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4743   -2.3135   -0.3835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5346    1.2083    1.5420 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4865   -1.1694    1.6021 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6261   -0.0119   -0.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9206   -0.0462   -1.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9084    0.0005   -0.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2840    1.2655    0.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2430   -1.2811    0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1950    0.0446    2.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4107   -0.0275   -2.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6009   -1.2020   -0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5785    1.2138   -0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9875   -1.1908   -0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9652    1.2248    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6696    0.0224    0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4898   -0.9448   -2.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4589    0.8093   -2.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7815    0.0560    3.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1286    0.0721    2.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9226    2.0231    2.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8463   -1.9733    2.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9506   -0.8516   -1.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8990    0.9045   -1.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5765   -0.1285   -3.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1082   -2.1646   -0.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0679    2.1689   -0.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5371   -2.1267    0.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4974    2.1693    0.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7495    0.0311    0.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  9  2  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 21  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  2  0  0  0  0
 13 27  1  0  0  0  0
 14 16  2  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4909

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
3
6
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.57
10 0.6
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
2 -0.57
21 0.37
22 0.37
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.73
30 0.15
4 -0.73
5 0.27
7 -0.14
8 0.57
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 11 hydrophobe
1 2 acceptor
1 3 donor
1 4 donor
6 3 4 5 8 9 10 rings
6 7 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0000132D00000001

> <PUBCHEM_MMFF94_ENERGY>
50.4887

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.556

> <PUBCHEM_SHAPE_FINGERPRINT>
12138202 97 17458610220938022214
12423570 1 15407836450141581573
13024252 1 15646771197630470543
14817 1 8854212296609310115
15852999 172 17313926555407309990
15906896 17 17560531616133323395
16945 1 18266433516971944343
200 152 18058999696420816422
20525323 117 17775287187825071034
22112679 90 15480145871276511687
23419403 2 16739460575042299337
25 1 17611459735974531716
2748010 2 18049739424839507614
369184 2 18412266138031463376
430814 3 15695497030293962297
74978 22 18409444752956667902
8030462 33 18201995556190336380
81228 2 16370731460612182701

> <PUBCHEM_SHAPE_MULTIPOLES>
307.57
4.29
1.85
1.81
4.25
0
0.26
-0.02
-0.53
-0.47
0.06
-1.88
0.02
-0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
657.494

> <PUBCHEM_SHAPE_VOLUME>
167.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$