58677310
  -OEChem-04252410043D

 26 26  0     1  0  0  0  0  0999 V2000
   -4.3683   -0.7460   -0.5166 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6744   -0.6263    0.9694 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2640    0.3762   -0.1978 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1969    0.9220    0.7786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5923   -1.1018    0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5141    1.2600   -0.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2182    0.5268    0.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6376   -1.6979   -0.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9659    1.3427   -0.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2656    0.9501   -0.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9419   -0.9757    0.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7705   -0.2301   -0.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8810    0.4478   -1.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2394    2.0189    0.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4187    0.5917    1.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6792   -1.7011    0.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9400   -1.2085    1.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9888    1.1817    0.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2513    0.9846   -0.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.3120   -0.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3590   -1.5511   -1.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7270   -2.7745   -0.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6248   -1.2569   -0.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5623    2.2603   -0.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8733    1.5719   -1.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2768   -1.9063    1.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  7  2  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  2  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  2  0  0  0  0
 11 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58677310

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.18
10 -0.15
11 0.16
12 0.18
2 -0.62
24 0.15
25 0.15
26 0.15
4 0.14
7 0.17
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 6 hydrophobe
1 8 hydrophobe
6 2 7 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
037F583E00000001

> <PUBCHEM_MMFF94_ENERGY>
21.2068

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
11769659 78 17632285831009141287
12032990 46 18261395581064788483
12251169 10 11239994559843794786
12897270 3 18186523202498952480
12932764 1 16988553623996635264
13296908 3 18343301435932434180
14251717 144 18272086106314098870
14325111 11 18334572425793698597
15219456 202 18409730659938818176
15477762 27 18341611550958808132
16945 1 17167581587804448617
18186145 218 18114177489011885389
19422 9 18202569457888317121
200 152 18131912654686149736
20201158 50 18409167744408308976
20279233 1 18334296500162375090
20281475 54 18202282528477291815
20361792 2 16845568699709554096
20645476 183 15864075390057578875
20645477 70 18342455932712693382
20671657 53 18269000787098569878
20871999 31 17968383350890870204
21293036 1 17821720676389285653
21501502 16 18341901740313593968
22169311 14 10159703503470451972
22485316 2 18131346444910586205
22802520 49 18260556588761734352
23402539 116 17750502048246103176
23403322 49 18126007066312810886
23557571 272 17532947209901654210
23559900 14 18333446565148028296
2748010 2 17462564232698243377
369184 2 10159696889189128505
4990 188 18261666043645112319
58051976 378 18336267946244536692
581208 293 18342735260622090866
8030462 33 17022903406767365936

> <PUBCHEM_SHAPE_MULTIPOLES>
243.84
7.16
1.59
0.92
0.54
0.17
0.03
2.28
-1.89
-1.05
-0.2
0.06
0.07
0.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
477.373

> <PUBCHEM_SHAPE_VOLUME>
148.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$