5151551
  -OEChem-06192423193D

 34 36  0     0  0  0  0  0  0999 V2000
    2.0365    1.0846   -0.0295 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9709   -0.9792   -0.0023 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4961    0.6070    0.0274 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3892   -0.4867    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8328   -1.1478    0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0821    0.9169    1.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0925    0.8908   -1.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3849   -1.6677    0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6372    0.3886    1.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6474    0.3631   -1.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0556   -0.2737    1.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0659   -0.2999   -1.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3188    1.7543   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0776   -0.1430   -0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3697   -0.9352   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5554   -0.0721    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5295   -1.9933    0.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2468    1.5361    2.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2653    1.4914   -2.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2146   -2.2955    0.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2227   -2.3149   -0.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0427    1.2462    1.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4511   -0.1939    2.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4695   -0.2376   -2.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0312    1.2202   -1.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0906    0.0891    1.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9076   -0.8710    2.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9255   -0.9162   -2.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1011    0.0624   -1.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3408    2.1529   -0.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6407    2.6164   -0.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1178   -1.9847    0.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882   -1.5700   -0.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3720   -1.5911    0.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  4  1  0  0  0  0
  2 14  1  0  0  0  0
  2 32  1  0  0  0  0
  3 16  3  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 18  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5151551

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
14 0.57
15 0.26
16 0.36
2 -0.73
3 -0.56
32 0.37
4 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 donor
1 3 acceptor
6 4 5 6 8 9 11 rings
6 4 5 7 8 10 12 rings
6 4 6 7 9 10 13 rings
6 5 6 7 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
004E9B3F00000001

> <PUBCHEM_MMFF94_ENERGY>
34.5405

> <PUBCHEM_FEATURE_SELFOVERLAP>
48.053

> <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 18040439880341365214
11315181 36 14273455899283385734
12507557 5 18187361069346755228
13024252 1 14129062504489980207
13214271 11 17132121242560175243
14142880 1 18041560222397510061
14144814 61 18410011005587147402
15309172 13 18260832583502944314
15775835 57 18040995085883150403
16945 1 18410575098022929367
18186145 218 13758067485774395858
200 152 18201429298827286559
20279233 1 16587743118758890218
20325693 3 14261354656453188528
2306618 200 18408038490058466897
23402539 116 18272926137814154799
23559900 14 18270951474912641488
27216 239 18114185202773265769
369184 2 18412547596092074851
4175511 318 16773798056473098336

> <PUBCHEM_SHAPE_MULTIPOLES>
313.44
7.59
1.4
1.22
13.33
0.01
0
0.49
0.04
-0.71
0
-1.16
0.2
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
671.183

> <PUBCHEM_SHAPE_VOLUME>
164.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
