70628381
  -OEChem-04192414373D

 25 25  0     1  0  0  0  0  0999 V2000
    2.4445   -0.4621    0.4814 P   0  0  2  0  0  0  0  0  0  0  0  0
    1.2307   -0.5935   -0.5882 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9971    1.0000    0.0469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8054    0.0812    0.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0926   -0.3719   -0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1264    0.8366   -0.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1279   -0.9010    0.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7700    0.6103   -1.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7715   -1.1276    0.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2554    0.3235    0.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6973   -1.4892   -0.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5796    2.0937    0.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6426    1.6060   -1.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6461   -1.4965    1.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2461    1.2026   -1.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2620   -1.9037    1.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3813    1.0827    1.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7606    0.6661   -0.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7605   -0.5942    0.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4074   -2.5436   -0.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8041   -1.1887   -1.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6721   -1.3917    0.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0314    3.0042    0.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9228    1.9774    1.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4911    2.2161    0.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 11  1  0  0  0  0
  2  5  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70628381

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 0.04
10 0.14
11 0.17
12 0.28
13 0.15
14 0.15
15 0.15
16 0.15
2 -0.18
3 -0.38
4 -0.14
5 0.08
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0435B41D00000002

> <PUBCHEM_MMFF94_ENERGY>
29.8118

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18408035208613781996
10857977 72 17603302674140672085
11132069 177 18040149647720473231
11769659 78 12613041629932540353
12162725 195 17917435297943281297
12932764 1 18113609071570435810
15219456 202 18409166632011779226
15775835 57 17060051605413188272
18175812 5 18409452492034347031
18186145 218 18409161087108747317
19026448 5 17703788128735795287
20339313 130 18060143094456809382
20528008 55 18333447664337753215
20645464 45 18261383477298244170
20645476 183 16200146646583544725
20715346 28 18259701220170588046
23402539 116 18343014455361473279
23532345 42 17530966916640777133
23559900 14 18040437689702400542
3248919 1 16702310056787368830
369184 2 18408036321126148263

> <PUBCHEM_SHAPE_MULTIPOLES>
239.07
6.73
1.57
1
0.03
0.51
0.04
0.21
-0.75
-1.52
-0.29
0.08
0.12
0.91

> <PUBCHEM_SHAPE_SELFOVERLAP>
464.446

> <PUBCHEM_SHAPE_VOLUME>
146.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$