161658
  -OEChem-04252400203D

 24 23  0     1  0  0  0  0  0999 V2000
    0.6917    1.5934   -0.8152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5397   -0.9559   -1.4009 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9465   -1.2877    1.0082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1554    0.9923    1.2276 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3243   -0.3051    0.0190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1170   -0.5980    0.3876 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6188    0.4993    0.1050 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6729   -0.3020   -0.1330 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9248   -0.2974   -0.0302 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9937    0.4782   -0.0901 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1860    0.5448    0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2134   -0.3618   -0.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5658    0.9363    1.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7180   -1.1000    0.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9715   -0.8285   -0.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9797    1.3120   -0.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2271    1.0129    1.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2632    1.3250   -0.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7880    1.2250   -1.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6130   -0.2780   -2.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2585   -0.7586   -1.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9147   -0.8257    1.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9189    1.5946    1.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3093   -0.6989   -0.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 19  1  0  0  0  0
  2  8  1  0  0  0  0
  2 20  1  0  0  0  0
  3  9  1  0  0  0  0
  3 22  1  0  0  0  0
  4 10  1  0  0  0  0
  4 23  1  0  0  0  0
  5 11  1  0  0  0  0
  5 24  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
161658

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
22
1
27
37
13
30
31
29
18
21
25
6
10
12
34
8
16
11
24
36
26
5
28
9
15
20
33
4
23
19
7
2
32
14
35
17

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.68
10 0.34
11 0.28
12 0.45
19 0.4
2 -0.68
20 0.4
21 0.06
22 0.4
23 0.4
24 0.4
3 -0.68
4 -0.68
5 -0.68
6 -0.57
7 0.28
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
6

> <PUBCHEM_CONFORMER_ID>
0002777A00000003

> <PUBCHEM_MMFF94_ENERGY>
21.967

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.849

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18410856563961143774
11062470 55 8214144057778101894
12932764 1 18130488791175285768
14325111 11 17775570805684552733
14993402 34 18413103970012742380
15775835 57 16487258763849442223
18175812 5 15647059295520650222
190213 19 18412542111292224316
19422 9 18341335500689277130
20201158 50 16732701631957617464
20279233 1 15791735182718006802
20281407 28 16153427250884172496
20645464 45 14979961384776988957
20645477 70 17896304840668691747
20653085 51 12607108656066207250
20711985 327 18260555515167980452
22485316 2 17313096453934465627
23235685 24 17418372497544500407
23402539 116 16415192365165591005
23559900 14 12901551248136761532
29004967 10 17603587404776556528
3248919 1 16009039340853590285
5084963 1 18410572898925827297

> <PUBCHEM_SHAPE_MULTIPOLES>
211.74
6.5
1.12
0.95
0.5
0.14
-0.02
-0.89
0.85
0.1
-0.03
-0.2
-0.04
-0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
401.505

> <PUBCHEM_SHAPE_VOLUME>
129.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$