65067
  -OEChem-05082408113D

 23 25  0     0  0  0  0  0  0999 V2000
    0.0008   -0.8227    0.2074 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7767    1.1301    0.4295 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7761    1.1299    0.4301 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2299    0.3257   -0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2296    0.3246   -0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5990   -0.0322   -0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990   -0.0325   -0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7119    1.5552   -0.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7128    1.5547   -0.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1553   -1.2726   -0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1558   -1.2726   -0.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5668   -1.2686   -0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5673   -1.2683   -0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0357   -0.0255    0.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0355   -0.0252    0.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3049    2.4256   -0.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3065    2.4247   -0.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5997   -2.1536   -0.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6004   -2.1537   -0.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2062   -2.1329   -0.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2070   -2.1324   -0.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0574    0.2595    0.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0572    0.2600    0.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 14  1  0  0  0  0
  3  7  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  2  0  0  0  0
 12 20  1  0  0  0  0
 13 15  2  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65067

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.08
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.11
15 -0.11
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.08
20 0.15
21 0.15
22 0.15
23 0.15
3 -0.08
4 0.04
5 0.04
6 0.04
7 0.04
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
5 1 4 5 8 9 rings
5 2 6 10 12 14 rings
5 3 7 11 13 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
0000FE2B00000001

> <PUBCHEM_MMFF94_ENERGY>
20.1795

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 250 17489588961309028529
11046707 91 18408885131344418517
11132069 177 18408039598059601045
11401426 45 18334573542743379085
11543360 7 13551481387938664371
11806522 49 18408322219729185293
12032990 46 18407478855671851708
12107183 9 17623298169048914355
12236239 1 18343303682675070715
12251169 10 18131069359074025397
13167823 11 18342174474905263095
13288520 33 18410013221447244359
13583140 156 15482659178779961375
13675066 3 18410575106433444489
13690532 89 18334295378922768023
13760787 5 17676777534250607829
13862211 1 18260824903811431290
14115302 16 17168434843155725038
14123238 8 18343864428619315542
14252887 29 18201727227987361758
14943859 89 8646768897990903109
15196674 1 18410293613981348567
15536298 74 18413108385381670600
17804303 29 18342178873299751917
17834072 33 18341895229158835012
17834072 8 18187076240200702389
17862501 102 18341894104056550187
1813 80 17676212355193258092
18186145 218 16081372985330029717
18522853 276 18412827997332379233
187816 3 16805325487226437416
18785283 64 17985529286214147864
19141452 34 18342175587802907431
200 152 18272931622065268459
20281475 54 18408324418773708973
20374829 77 18260544511150278027
204376 136 14117798028869065453
20645477 70 18341896256009732662
21267235 1 18409739460205676779
21501925 9 18409729594607645788
221490 88 18043821002876664531
22485316 2 18410854352037194431
23402539 116 18335415755454149927
23557571 272 18339367362017173252
23559900 14 18343015618643911576
239999 70 18273502260870324254
26918003 58 18130786750231177915
2871803 45 18187361000368724506
42 15 18341896294326373221
4214541 1 18412826854718260105
4463277 17 18334859415471500684
5104073 3 18412826884476810576
5374978 207 18408598167705549936
5924683 9 17632286943595887135
69090 78 18412822503890106342
7495541 125 16558461010892392771
77779 3 18342458136072776192
83771 10 18408321077331311580
9709674 26 18410580573990583494
9971528 1 18260829323543710524
9981440 41 17255962797851991489

> <PUBCHEM_SHAPE_MULTIPOLES>
320.24
11.16
1.62
0.71
0
0.11
-0.02
-2.68
-1.41
0
0.11
0
0.07
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
668.74

> <PUBCHEM_SHAPE_VOLUME>
183.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$