2272
  -OEChem-04252408453D

 24 25  0     0  0  0  0  0  0999 V2000
    0.3151   -0.0002   -0.5421 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3160   -0.0002    0.5411 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6982   -0.0001   -0.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6920    0.0000    0.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3776   -1.2080   -0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3786   -1.2080    0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3773    1.2079   -0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3782    1.2079    0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7503   -1.2079    0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7514   -1.2079   -0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    1.2081    0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7511    1.2081   -0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4364    0.0001    0.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4376    0.0001   -0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8508   -2.1536   -0.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8528   -2.1546    0.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8503    2.1534   -0.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8524    2.1543    0.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2849   -2.1484    0.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2859   -2.1484   -0.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2845    2.1487    0.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2855    2.1487   -0.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5053    0.0002    0.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5065    0.0002   -0.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  2  0  0  0  0
  7 17  1  0  0  0  0
  8 12  2  0  0  0  0
  8 18  1  0  0  0  0
  9 13  2  0  0  0  0
  9 19  1  0  0  0  0
 10 14  2  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2272

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.18
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.18
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
3 0.18
4 0.18
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
000008E000000001

> <PUBCHEM_MMFF94_ENERGY>
37.8555

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18259981561793157229
10608611 8 18410854360616930273
11615757 297 17275108361570250696
12107183 9 17761773957722451832
13167823 11 18410853261105321987
13675066 3 17749115473905118649
14004511 7 18259989249467852417
14144814 61 18410577270827832426
14325111 11 18410857663446384644
15442244 35 18194684757126689544
17802600 8 18410852161593700704
17834072 33 18409451414392947812
18186145 218 17822007601310210315
19050596 39 18412546517617466209
200 152 18131347518647141815
20279233 1 18410581686033340962
20300324 65 18272085020272435077
20645477 56 18335423414066985165
20645477 70 18341614772189983822
21267235 1 18410865360028077891
22485316 2 18410854360616709411
23402539 116 18342167852724913613
23402655 69 18411702075766083852
23559900 14 18270960137993585090
26918003 58 18411134740545512898
351380 180 18411415111631245221
3545911 37 18410858762968704868
42 15 18334576832519574734
4214541 1 18410573959592825829
474 4 17532096175296857380
5104073 3 18410856559660896049
5374978 207 18342455949897512537
573450 72 18335129869699078787
69090 78 18410008840696900199
74978 22 15647348488268703108
77779 3 18410857663446384645
93112 12 18409731759270961495
9709674 26 18411144644608845647
9971528 1 17894349973750863876

> <PUBCHEM_SHAPE_MULTIPOLES>
278.15
9.79
1.47
0.67
0.01
0
0
0
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
598.024

> <PUBCHEM_SHAPE_VOLUME>
153.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$