443181
  -OEChem-10012103063D

 27 27  0     1  0  0  0  0  0999 V2000
   -2.1226   -1.9632    0.1809 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8650   -0.0663    0.3925 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2939    1.3557    0.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0815    0.4377    0.2304 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1289    1.3494    1.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0249   -0.9873   -0.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4590   -0.9358    0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2638   -0.0485   -0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4832    1.0166   -1.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3333   -0.5406    0.7875 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5441    0.3823   -1.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8754   -0.4557    1.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2867    1.8270   -0.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9228    1.9868    1.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9900    0.3083    0.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0878    1.0083    2.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5198    2.3735    1.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3288   -2.0226   -0.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0311   -0.7212   -1.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9737    1.9876   -0.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6234    1.1525   -1.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1837    0.3474   -1.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3589    0.0708    1.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1411   -1.5804    1.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3277   -0.4991    0.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5634    0.3887   -1.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7751    0.7391   -2.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  3  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 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
443181

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
3
12
5
6
9
11
4
7
2
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
10 0.14
11 -0.3
2 0.14
26 0.15
27 0.15
4 0.06
6 0.06
7 0.45
8 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0006C32D00000001

> <PUBCHEM_MMFF94_ENERGY>
16.7651

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18059856207346584730
11206711 2 18338232773322847551
12423570 1 10957900665735144537
12716758 59 18271251504000267162
12932764 1 18041292023100959268
13024252 1 15502382214042856337
15310529 11 17458356246499796537
15775835 57 17968388900205037308
161256 15 17908705377524342033
16945 1 18342746177991289385
18511873 20 17750506291621011770
20201158 50 17846774088030808436
20645464 45 17418092109548047474
20645476 183 18186812378252201014
20653085 51 17385727945781693149
21040471 1 18127140670963194800
22802520 49 17559136297112213438
23235685 24 18271526390692370153
23402539 116 18057868187175967205
23552423 10 18119251902630290736
23559900 14 18342731881126569818
2748010 2 18128248085388908625
29004967 10 16056883520242782184
3248919 1 18131355185216636140
369184 2 16878235207060328873
5084963 1 18186519929533438786
8030462 33 18059580126943658926
81228 2 17702393853112702920
9939556 21 17822007601510579590

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.4
1.53
1.12
2.25
0.31
0.25
0.21
0.4
-1
-0.18
0.24
-0.27
-0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
436.177

> <PUBCHEM_SHAPE_VOLUME>
131.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$