67921383
  -OEChem-04252417143D

 36 38  0     0  0  0  0  0  0999 V2000
    3.0933   -1.9252   -0.5746 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8487    2.4214    0.3776 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2074    0.8683    0.2115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3201    2.7009    0.0563 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4161    0.4361    0.2116 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7967    0.4385    0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3545   -0.7716   -0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9062   -0.7082    0.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9454   -0.7481   -0.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2418   -0.0903    0.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8954    0.2746    0.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4838   -0.3230    0.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5831   -1.1226   -0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6563    1.5308    0.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7379   -0.9264   -0.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2633   -2.0562    0.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5988   -1.4383    0.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6095   -2.4211    0.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0346    1.3838    0.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5661    0.1702   -0.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4406    0.5258   -0.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0656    1.7806   -0.9980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6295    1.3289    0.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2834    0.7068    0.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3618   -2.1400   -0.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2520    2.4834    0.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1601   -1.8708   -0.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5271   -2.8530    0.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6340   -1.7644    0.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8877   -3.4703    0.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6399    0.0720   -0.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2957   -0.1832   -1.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1058    0.0927    0.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0097    1.5490   -1.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3828    2.2619   -1.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7185    3.4916   -0.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2 19  1  0  0  0  0
  3 10  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  4 36  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  2  0  0  0  0
 11 23  1  0  0  0  0
 12 13  2  3  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 19  2  0  0  0  0
 14 26  1  0  0  0  0
 15 20  2  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 16 28  1  0  0  0  0
 17 18  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 20  1  0  0  0  0
 20 31  1  0  0  0  0
 21 22  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67921383

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.08
10 0.08
11 -0.15
12 -0.18
13 -0.11
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.19
2 -0.19
20 -0.15
21 0.28
22 0.28
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.36
30 0.15
31 0.15
36 0.4
4 -0.68
5 -0.57
6 0.23
7 0.04
8 0.03
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
5 1 5 6 7 9 rings
6 6 7 14 15 19 20 rings
6 8 10 11 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
040C65E700000002

> <PUBCHEM_MMFF94_ENERGY>
59.6115

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.597

> <PUBCHEM_SHAPE_FINGERPRINT>
10066227 112 18411981347593448041
10411042 1 17903642131829546827
10835480 77 18413106177668409648
11315181 36 17775289382711784099
11719270 70 18131068217462797854
117890 112 18335139795210295871
12107183 9 17837219169056727570
125118 31 18333453166476274388
12616971 3 16081093713640166558
13073987 5 18186239545843178795
13668630 136 12175619577374685261
14556957 393 16559042601099214929
14729087 3 18333446534925138125
14933364 13 18410578400404263730
15183329 4 18343022155457223777
15778101 99 18335422366105293563
16079462 125 18410567400971880644
20157964 124 18272373040341896878
20281389 69 18187082836890673453
20681677 155 18186239541532081875
21033648 29 18340757247809604520
21150785 3 16343699950116084181
21298829 104 18410577241454891893
21424621 283 18041279868654559865
21585482 111 18336827615149899356
220451 1 13912327901878036986
22288116 15 17703778263697025167
23522609 53 9077988691214394887
23559900 14 18272646891730266169
29717793 49 17346325869212336958
300161 21 18408602565156286635
33532 11 9223230745416431324
3545911 37 18411141337467742235
4073 2 18114749342897151082
4214541 1 18411704308875024514
5104073 3 18261116261560800659
5385378 56 16660357039747172058
5969126 39 18196368342133463647
6327066 14 18335977572591305141
636775 72 18410007749992180001

> <PUBCHEM_SHAPE_MULTIPOLES>
432.61
21.36
2.41
0.74
6.83
0.4
0.07
14.6
2.36
1.71
-0.03
0.19
0.01
1.66

> <PUBCHEM_SHAPE_SELFOVERLAP>
924.371

> <PUBCHEM_SHAPE_VOLUME>
242.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$