46844738
  -OEChem-06142410123D

 22 22  0     0  0  0  0  0  0999 V2000
   -2.5576   -1.4078   -0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5981    0.7413    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2265    0.4854   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6801    1.5456   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382   -0.8298   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5161   -0.0248   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0513    1.2904   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6094   -1.0848   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6493   -0.1858    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9792    0.4901    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9210   -0.2863    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1068   -0.2277    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1015   -0.5058    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3321    2.5755   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4001   -1.7021   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7455    2.1274   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9575   -2.1152   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8478    1.7283    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0226    1.5738    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1102   -1.3120    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0687    0.2743    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1485   -0.7005    0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  2  0  0  0  0
  5 15  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 13  3  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46844738

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.57
10 -0.14
11 -0.07
12 -0.3
13 -0.18
14 0.15
15 0.15
16 0.15
17 0.15
18 0.37
19 0.15
2 -0.55
20 0.15
21 0.15
22 0.18
3 0.12
4 -0.15
5 -0.15
6 0.07
7 -0.15
8 -0.15
9 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 12 hydrophobe
1 13 hydrophobe
1 2 donor
6 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
02CACB4200000001

> <PUBCHEM_MMFF94_ENERGY>
31.2794

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 16443066092746132982
11401426 45 18411415116147635218
11471102 20 18410571807603253036
12032990 46 18412548691440656134
12251169 10 18413389839078600183
124424 183 18333452053762661827
12815109 37 18410572877055163528
12932764 1 16950828297905441713
13690532 89 18409166593541696362
13862211 1 18410288095286399066
14115302 16 17822303400261498046
14252887 29 17917158221150329102
14325111 11 18338516455664854049
14911166 2 18335143094124889934
15196674 1 18338799030031665319
17834072 33 18131348656771335917
17834076 25 15864072065974125442
18186145 218 17604139432422240373
18522853 276 18343302556723947120
187816 3 16877947122350541336
200 152 18131348609563553777
20201158 50 18409451371016175699
20279233 1 18272378567885562095
20645477 70 18412265042677886878
20871998 22 18200319797237370918
21119208 17 18411699889574852611
21267235 1 18411428305802517995
221490 88 18191030216446248211
23402539 116 17917705791211037237
23402655 69 18340198597345403661
23559900 14 18411418449696443184
42788 4 18410575080389256108
4463277 17 18410576184776340284
5104073 3 18339924930191774947
8809292 202 18187931724044172819

> <PUBCHEM_SHAPE_MULTIPOLES>
256.68
9.47
1.3
0.6
2.88
0.17
0
-1.69
-0.01
-0.19
0
-0.03
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
531.441

> <PUBCHEM_SHAPE_VOLUME>
145.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
