28905
  -OEChem-10271503273D

 25 25  0     0  0  0  0  0  0999 V2000
    1.0709   -0.9474   -0.3612 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2913    1.6015    0.5114 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2247   -0.6167   -0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6076    0.6353    0.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2292   -1.6766   -0.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0440    0.9884    0.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9697    0.0189   -0.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5571   -2.5292    0.7325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6669    1.5659   -0.8488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5867    1.2709    0.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4110   -0.3111   -0.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1468   -1.2730   -0.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8161   -2.3367   -1.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6396    0.1469    0.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1167    1.7472    1.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6583   -3.0228    1.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2815   -3.3058    0.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9819   -1.9314    1.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1398    2.4723   -1.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7138    1.8295   -0.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6340    0.8546   -1.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3031    2.0529    0.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8662    0.3525   -1.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9446   -0.2047    0.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5385   -1.3422   -0.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  2  4  2  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  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
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  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
M  END
> <PUBCHEM_COMPOUND_CID>
28905

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
7
8
5
4
9
6
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.62
10 0.16
11 0.14
2 -0.62
22 0.15
3 0.17
4 0.17
5 0.14
6 0.14
7 0.17

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 8 hydrophobe
1 9 hydrophobe
6 1 2 3 4 7 10 rings

> <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>
3

> <PUBCHEM_CONFORMER_ID>
000070E900000001

> <PUBCHEM_MMFF94_ENERGY>
21.2757

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.375

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17974843978458168045
11206711 2 18340207521664751326
12138202 97 18335704914132790367
12423570 1 10159149431087980334
12716758 59 18410287012711599298
13380535 76 18269833134085033702
14911166 2 18270400490785592676
161256 15 17910118249844766832
16945 1 18341618062160935768
193761 8 18196370548706890792
20645476 183 17969243165026674102
20711985 344 18189603011888586755
21040471 1 18412261696893062304
21501502 16 18267870664537313580
23235685 24 18271241604011089512
23402655 69 17910377408873872437
23552423 10 18263082287483034068
23559900 14 18271529707277411430
25 1 18123464986739016973
2748010 2 18200311155726429676
3071541 236 18336253574798537746
528862 383 17753322071985487098
81228 2 18191859248630036907

> <PUBCHEM_SHAPE_MULTIPOLES>
216.41
3.89
2.29
0.82
2.08
1.02
0.02
-0.56
0.55
-1.71
-0.26
-0.25
0
0.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
434.77

> <PUBCHEM_SHAPE_VOLUME>
127.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
