46316021
  -OEChem-12282221333D

 23 24  0     0  0  0  0  0  0999 V2000
    2.7869   -0.9225    0.0119 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8624    0.0925    1.2201 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6545    0.2165   -0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7885    0.1645   -0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4350   -0.9283    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3031    1.4464   -0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4951    0.1364   -1.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8038   -2.2837   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5127    0.1411    1.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6928    1.4932    0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3821    0.2914    0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8845    0.0864   -1.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5149    0.0663    0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7419    2.3777   -0.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9781    0.1524   -2.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1968   -2.4315   -0.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692   -3.0678    0.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1831   -2.4267    0.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0216    0.1605    2.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2197    2.4405    0.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4669    0.2735    0.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4560    0.0636   -2.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5970    0.0274    0.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  2  0  0  0  0
  2  9  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  2  0  0  0  0
  5  8  1  0  0  0  0
  6 10  2  0  0  0  0
  6 14  1  0  0  0  0
  7 12  2  0  0  0  0
  7 15  1  0  0  0  0
  8 16  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
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46316021

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.62
10 -0.15
11 0.16
12 -0.15
13 0.16
14 0.15
15 0.15
19 0.15
2 -0.62
20 0.15
21 0.15
22 0.15
23 0.15
5 0.17
6 -0.15
7 -0.15
8 0.14
9 0.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
6 1 3 5 6 10 11 rings
6 2 4 7 9 12 13 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>
1

> <PUBCHEM_CONFORMER_ID>
02C2B9F500000001

> <PUBCHEM_MMFF94_ENERGY>
41.7211

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18407759244248715748
10608611 8 17967525770602861845
107287 299 18187654604169314998
11031198 65 18334298677531556692
11471102 20 18409443670018390812
11578080 2 12542368432234004399
12326174 3 18261384495327053162
124424 183 17385991858916607760
12932764 1 17749105595200730667
13538477 17 17489861661641088559
13581323 91 14996282522194217513
14144814 61 17918274250979602261
14251717 144 18411695482748710855
15219456 202 17967531268102614309
15279307 12 17917708006897418567
15309172 13 18408606993319965530
15775835 57 17989209269336448384
16945 1 18410854343684669150
17844478 74 17894917316997009725
18175812 5 17676489475004499839
18186145 218 18271809055322280780
19049666 15 17605829218717308645
19422 9 17704073997021042175
200 152 18271516559696599127
20201158 50 18113899325449594195
20279233 1 17748824116129382755
204376 136 18265049313996362304
20645464 45 17530681009416124601
20645477 70 18338506435759555463
21639500 275 18340196500847617924
21730867 7 18333450949697642806
23236772 104 17775566455093717595
23402539 116 16805590500068321207
23559900 14 16515959277610140898
23728640 28 15237501762646392563
2748010 2 18193566781529674282
474 4 17629184181632465568
528886 8 18412258462982960248
57812782 119 17603861212941127737
63268167 104 18343297080724936648
77492 1 17775847912774501373
8272917 22 18199192793798330575

> <PUBCHEM_SHAPE_MULTIPOLES>
257.57
5.51
1.5
1.03
0.94
0.63
0
-0.83
-0.04
-1.26
-0.01
0.92
-0.06
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
559.013

> <PUBCHEM_SHAPE_VOLUME>
139

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$