14046
  -OEChem-04262411373D

 22 21  0     0  0  0  0  0  0999 V2000
   -0.2606   -0.1145    0.1055 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7334   -2.1744   -0.1645 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1101    2.3857    0.2534 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6284    0.3467    0.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5455   -0.7226    0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5962    1.3587   -0.8721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0074   -0.3023    0.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8029   -0.9600   -0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0744   -0.1846   -0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2222   -0.8646   -0.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0950    1.2319    0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4321    0.8977    1.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6011   -1.4379    0.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6926   -1.2654   -0.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3762    2.1166   -0.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7586    0.8686   -1.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6340    1.8795   -0.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7838    0.4548    0.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0510   -0.9990    1.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2507   -0.8583   -0.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2505   -1.9433   -0.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1825   -0.3562   -0.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3 11  3  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14046

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
34
28
18
31
37
26
36
27
30
38
33
6
9
35
2
24
25
11
19
10
12
13
14
29
5
23
17
32
3
15
20
16
22
7
4
8
21

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
10 -0.3
11 0.49
2 -0.57
21 0.15
22 0.15
3 -0.56
5 0.28
8 0.71
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 10 hydrophobe
1 2 acceptor
1 3 acceptor
3 4 6 7 hydrophobe

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000036DE00000001

> <PUBCHEM_MMFF94_ENERGY>
14.1355

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18335416846761198725
10857977 72 17312828190772893029
124424 183 17968650498009687810
12932764 1 18114177523535140963
13922767 16 18412256229731913088
14325111 11 18411701027704275851
14390081 3 18408038507380520461
15775835 57 18270967971623568909
17802600 8 18335415759949720093
18186145 218 18273218603158371460
19973954 147 18338234843476127693
20201158 50 18337389336134778075
20233049 118 18260831445626488596
20606313 2 18412826876113767348
20671657 1 18265903630072926124
21028194 46 18334579048701574491
21524375 3 18196648716822150872
230 275 18342726417004970744
2748010 2 18338802345936308958

> <PUBCHEM_SHAPE_MULTIPOLES>
209.66
6.05
1.92
0.7
3.4
0.58
0.06
0.55
-0.2
-1.2
0.06
0.24
0.1
0.56

> <PUBCHEM_SHAPE_SELFOVERLAP>
400.503

> <PUBCHEM_SHAPE_VOLUME>
127.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$