132327096
  -OEChem-06192423313D

 34 36  0     1  0  0  0  0  0999 V2000
   -2.1795   -0.4697    1.4364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8747   -0.6373   -0.8616 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5979   -1.3800   -0.6728 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8917   -1.6623   -0.8362 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0449   -1.8786   -1.9915 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3884   -2.3888    0.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0752    0.0729   -0.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4861   -1.9077    1.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8341    0.4359    0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2663   -0.5978    1.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7914    1.1001   -1.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2735    1.7595    0.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4503   -0.1132    0.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2241    2.4151   -1.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9642    2.7455   -0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4500    0.9474   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0998    1.5590    0.9948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2792   -2.5682   -0.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2510   -2.9042   -2.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0232   -1.2157   -2.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3891   -2.5107   -0.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9107   -3.3759    0.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9799   -2.6654    2.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4787   -1.7613    1.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1625   -0.2868   -1.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3316   -0.8046    1.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1608   -0.1879    2.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2121    0.8932   -2.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8679    2.0223    1.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803    3.1780   -1.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3055    3.7650    0.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6447    1.2193   -1.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8275    2.3325    0.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9326    1.3159    2.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  4  1  0  0  0  0
  2 13  1  0  0  0  0
  2 25  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 14  1  0  0  0  0
 11 28  1  0  0  0  0
 12 15  1  0  0  0  0
 12 29  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  2  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132327096

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.57
10 0.14
11 -0.15
12 -0.15
13 0.62
14 -0.15
15 -0.15
16 -0.14
17 -0.3
18 0.1
19 0.1
2 -0.58
20 0.1
25 0.37
28 0.15
29 0.15
3 -0.06
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
4 0.05
5 -0.2
6 0.09
7 -0.03
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 17 hydrophobe
1 2 donor
6 3 6 7 8 9 10 rings
6 7 9 11 12 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
14

> <PUBCHEM_CONFORMER_ID>
07E326B800000001

> <PUBCHEM_MMFF94_ENERGY>
37.418

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.39

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 18334300837979532920
11086676 242 18118112585414245320
11640471 11 18199738297167405425
12202030 40 15286731691246183306
12400797 292 9799411169409475169
12491281 212 17908142427824414100
12633257 1 17458334260683625753
12725867 57 17841163146802556711
13134695 92 18119802513306025847
14713325 29 16673636129786999028
14817 1 16598197519812409006
15775835 57 18198622327135319513
15881359 60 17548653484285619691
16945 1 18265876021780190398
17357990 137 18342452677169297420
17859628 37 18266172829858836581
18981168 100 17559980812468942459
19837323 101 17479188899754548446
20510252 161 16096557546332407088
21330990 113 17556869022953762902
21524375 3 18197227055511616053
21731516 1 11458418033933464969
23419403 2 16335810679335791078
2748010 2 17476602440684799838
3052486 1 10947197843399282533
305870 269 18336546139423075876
3797600 57 18049740799366322723
430814 3 18193000545583263350
539174 4 18047719832411718136
568465 68 16588843703864739986
5939293 188 18266744567331325517
68419 9 17982996032370560326
6992083 37 18125691635176730882
81228 2 16897956876645131639

> <PUBCHEM_SHAPE_MULTIPOLES>
339
4.66
3.01
1.72
6.35
0.69
0.07
2.47
-2.29
-1.73
0.52
-0.37
-0.47
-0.91

> <PUBCHEM_SHAPE_SELFOVERLAP>
719.932

> <PUBCHEM_SHAPE_VOLUME>
187.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
