12072
  -OEChem-10271504263D

 29 29  0     1  0  0  0  0  0999 V2000
   -2.1043    1.9984   -0.1216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9471   -0.4285   -0.2797 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9472   -0.1438    0.3675 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3853    0.8600    0.3461 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0873    1.0646   -0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0798   -1.6371    0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3880   -1.4235   -0.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4002   -0.6775    0.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3766    0.0689   -0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3801    0.0787    1.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7374    0.2398   -1.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9402   -0.3172   -1.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8919   -0.2591    1.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4832    0.8281    1.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4577    1.9703    0.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1539    1.2797   -1.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4486   -2.5354   -0.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1592   -1.8306    1.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9693   -2.2926    0.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4686   -1.3926   -1.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0577    0.1210   -0.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7680   -1.6177   -0.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4980   -0.7376    1.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9888    1.9761    0.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1518    0.8803    1.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3637   -0.8766    1.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4002    0.2381    0.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7769    0.3924   -1.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0173    0.2336   -2.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 24  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  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  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12072

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
10 0.14
11 -0.3
24 0.4
28 0.15
29 0.15
3 0.14
4 0.28
9 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
6 2 3 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
00002F2800000001

> <PUBCHEM_MMFF94_ENERGY>
18.1631

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18342733052576358240
11132069 177 18273215322193870987
11206711 2 18411135831709942325
12716758 59 18271250417452558614
12897270 3 18412266146547609951
12932764 1 17775286058201381462
13380535 21 18126300644385411993
13538477 17 17968940923883041530
14325111 11 18411698747187430968
14614273 12 18335975359965839749
14993402 34 18113625611531431310
15219456 202 17703790293425627654
15310529 11 16877656902672644959
15775835 57 18334579001636503288
16945 1 18410858793102093175
17846911 113 18341887511139430083
20201158 50 17846500361243801478
20645464 45 17846773018631457146
20645476 183 17677342747773483646
20871998 184 18129663126810372823
21028194 46 18341613681225657098
21040471 1 18339081475855601186
22802520 49 17701552713900500092
23235685 24 18411417323718744255
23402539 116 18270382984182305119
23402655 69 18197479755141523277
23552423 10 18189621531534573802
23559900 14 18129667379856566102
2748010 2 18195816167402927863
29004967 10 16200436879357033634
3248919 1 17749393654568034402
369184 2 15267349525899198022
5084963 1 18202293497617900998
53812653 166 18201149966933839609
53812653 8 18334585662840421158
6333449 129 18271801298358123561

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
5.02
1.55
0.92
0.83
0.19
-0.08
0.05
0.31
-1.03
-0.04
0.79
0.02
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
430.615

> <PUBCHEM_SHAPE_VOLUME>
133.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
