11323257
 OpenBabel05082101313D

 52 53  0  0  1  0  0  0  0  0999 V2000
   -0.7343    0.0792    0.7048 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6654   -0.2190   -0.5307 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1387    0.3310   -0.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7331   -0.4207    0.3701 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7046    1.6195    0.9566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6006   -1.6988   -0.9727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2019    1.5896    0.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9176    2.3989    0.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2336   -0.6284    1.9906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1705   -2.1493   -1.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7219   -1.8806   -0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7651   -0.1083    1.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1540   -0.7018    0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6248    0.7293   -1.8295 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1752   -0.4569    1.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4151   -2.8814    0.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5699    0.3246   -0.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    1.7808   -0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9057   -0.3282   -1.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2419    2.6207   -1.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2060    0.3437   -1.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0272    0.1511   -0.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1747    2.0702    0.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5869    1.8167    2.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1927   -1.8465   -1.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0339   -2.3516   -0.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4077    1.3167    1.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0416    2.2303    0.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0324    3.3145    1.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7289    2.7269   -0.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5735   -0.4284    2.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2201   -0.2834    2.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2890   -1.7144    1.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2218   -1.6114   -2.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1784   -3.2126   -1.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7263    0.9481    1.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5559   -0.6760    2.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8557   -1.1143    1.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1412   -0.2433    0.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2853   -1.5399   -0.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6505    1.1156   -1.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9921    1.5094   -2.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6170   -0.1266   -2.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3906   -1.5150    0.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8638   -0.1607    1.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9803   -2.7902    1.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3478   -3.8893    0.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9759    2.2105    0.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8872   -1.4127   -1.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2158    0.1861   -2.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3130    3.6930   -1.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8493    2.2708   -2.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  1  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 21  1  6  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 22  1  6  0  0  0
  5  8  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 10  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 16  2  0  0  0  0
 12 15  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 17  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11323257

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
4
10
11
3
6
5
8
7
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
10 0.14
11 -0.28
15 0.14
16 -0.3
17 -0.14
18 -0.15
19 -0.3
20 -0.3
4 0.14
46 0.15
47 0.15
48 0.15
49 0.15
50 0.15
51 0.15
52 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 19 hydrophobe
1 20 hydrophobe
3 3 13 14 hydrophobe
4 12 15 17 18 hydrophobe
6 1 2 3 5 7 8 rings
6 1 2 4 6 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <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>
00ACC77900000004

>  <PUBCHEM_MMFF94_ENERGY>
74.6704

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.554

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18341043107536480508
10863032 1 17603577530620317427
11640471 11 18261391208661552148
12035759 4 18341887498191198781
12173636 292 18342734165004679468
12592029 89 18410016532846210011
12670545 47 15864077606360657108
12788726 201 17903631131473672778
13140716 1 17984401191272470283
13224815 77 18411139121306568849
13583140 156 17531242838055949931
14787075 74 18188489206984417139
14790565 3 18271817851774480121
16752209 62 17917417697246468705
16945 1 18129359597403184147
18186145 218 18335421270456174900
18981168 100 17899450568999333950
192875 21 18261660477267484552
19591789 44 18125437764033952895
19862831 5 17489305252632754018
19868273 293 18343300405319767578
20645476 183 18409725188277486510
21501502 16 17984694520390455659
21524375 3 18409449185167771042
22182313 1 17769066271579074435
22907989 373 17916313911851965933
23227448 37 17823417274117363741
2334 1 17623542643235725835
23419403 2 14279931184524805283
23493267 7 18408602531081346315
23557571 272 17843111769855326922
23558518 356 18122626050850500865
23559900 14 18118392960727042643
2637199 183 18337686247498257382
2748010 2 17697290152296460587
3060560 45 18409167676084529774
3323516 105 16702023058456192454
4340502 62 17458348542072129995
474 4 18260267425793771632
633830 44 18343029869266135372

>  <PUBCHEM_SHAPE_MULTIPOLES>
411.59
7.11
2.74
1.57
1.31
0
-0.01
-2.94
2.11
0.92
0.36
-0.13
0.05
-0.77

>  <PUBCHEM_SHAPE_SELFOVERLAP>
834.125

>  <PUBCHEM_SHAPE_VOLUME>
240.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
