118823
 OpenBabel05082101313D

 32 31  0  0  0  0  0  0  0  0999 V2000
    0.2924   -0.6292   -0.7312 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9528    0.5461   -0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7239   -0.8634   -0.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9033   -0.0828   -0.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3762   -1.4910   -0.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6050    0.7251   -0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8527    1.4915   -0.5223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9900    0.5483    1.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1424   -0.8931    1.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1048    0.8252   -0.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4326   -0.1768    0.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9206    0.9047   -0.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5242   -1.5304   -0.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8178   -0.8075   -1.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8077   -0.7870   -1.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2921   -2.4531   -0.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3335   -1.7254    0.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4179    1.2712   -0.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6706    1.4567    0.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4968    1.2765   -1.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3034    2.4916   -0.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0456    1.6481    0.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0375    0.2427    1.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2227    1.5511    1.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7659   -0.1320    1.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1055   -1.4133    1.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3751   -1.6602    1.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1563   -0.2494    1.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2587    1.5367    0.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9546    1.3965   -1.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0207    0.2363   -0.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2660   -0.4445    1.2912 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  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
118823

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
19
3
9
16
6
17
7
14
13
2
4
8
15
5
18
11
10

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.7
11 0.33
32 0.06
5 0.25
6 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 2 7 8 hydrophobe
3 4 9 10 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>
0001D02700000013

>  <PUBCHEM_MMFF94_ENERGY>
23.6978

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18260833717263248283
11062470 55 17676490531893450303
12932764 1 17775569736353760165
13296908 3 18408612448213456399
14123255 52 18049726514353283300
14325111 11 18408889555002471453
15775835 57 17704068529670072892
18175812 5 18335143085382065751
18186145 218 18200887200892653279
190213 19 15339117931457504117
19422 9 14979962458197046599
20201158 50 18408043987642693651
20279233 1 18335422361493802083
20528008 55 18413106148057124311
20606313 2 18410854356348343444
20645477 70 18129660794611489415
21730867 7 18131349709011865008
230 275 18343867727481252996
23402539 116 17749656455659821711
3248919 1 18407761434734751721
449060 62 18272092686082410604
57812782 119 18259983781832079293
581208 293 18343015609990380924

>  <PUBCHEM_SHAPE_MULTIPOLES>
221.39
6.97
1.37
1.06
4.27
0.03
0.36
-0.99
0.69
-0.41
-0.14
-0.39
0.02
0.72

>  <PUBCHEM_SHAPE_SELFOVERLAP>
403.992

>  <PUBCHEM_SHAPE_VOLUME>
140.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
