70990682
  -OEChem-05052419453D

 37 38  0     0  0  0  0  0  0999 V2000
   -3.9679   -2.7846   -0.9482 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5014   -1.3040    1.4786 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3669    1.0118   -2.5386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1299    0.2864   -0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0372   -0.2307    0.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2668    1.7550   -0.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0289    0.6682    1.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7500    2.4976    0.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4084    0.3805    0.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1145   -0.5720   -0.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9291   -1.6061    0.7139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0066   -1.9473   -0.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9138   -2.4643    0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8551    3.9962    0.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7567    0.8343   -0.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3308   -0.3381    1.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6012   -0.6028    0.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0271    0.5694   -1.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9495   -0.1492   -0.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3307    2.1792   -0.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9894    1.9326   -1.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0437    0.5594    2.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1472    1.7354    0.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7380    2.1166    1.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0955    2.3210    1.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9718   -0.1794   -1.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0941   -2.0304    1.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8197   -3.5335    0.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8786    4.4210    0.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5498    4.2180   -0.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2202    4.4969    1.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0384    1.3949   -1.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0611   -0.6922    2.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9396   -0.3557   -0.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7330   -3.6992   -0.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0935   -1.5389    2.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6106    1.4886   -2.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 35  1  0  0  0  0
  2 17  1  0  0  0  0
  2 36  1  0  0  0  0
  3 18  1  0  0  0  0
  3 37  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 14  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 12  2  0  0  0  0
 10 26  1  0  0  0  0
 11 13  2  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 18  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  2  0  0  0  0
 16 33  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 19 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70990682

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
35
14
32
43
41
25
39
37
7
44
16
46
47
31
20
34
26
13
36
10
45
33
2
15
3
27
5
17
28
38
24
12
21
42
4
22
11
8
29
40
23
6
18
30
9
19

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.53
10 -0.15
11 -0.15
12 0.08
13 -0.15
15 -0.15
16 -0.15
17 0.08
18 0.08
19 -0.15
2 -0.53
26 0.15
27 0.15
28 0.15
3 -0.53
32 0.15
33 0.15
34 0.15
35 0.45
36 0.45
37 0.45
4 -0.14
5 -0.14
6 0.14
7 0.29
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 14 hydrophobe
1 2 donor
1 3 donor
6 4 5 10 11 12 13 rings
6 9 15 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
140

> <PUBCHEM_CONFORMER_ID>
043B3B5A00000001

> <PUBCHEM_MMFF94_ENERGY>
46.056

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18260821549563123754
11578080 2 17752731802093755852
11582403 64 15760136214989620145
11796584 16 17986683563233490014
12173636 292 18410856525591651525
12363563 72 18129655451793407615
12500047 106 18199179594947111696
12553582 1 18194974156239427259
12714826 92 17989214771379140243
12788726 201 18338247045636224361
13296908 3 16988570099738758134
13583140 156 17488720330133269730
15342816 4 18053942037327654671
15842332 3 18186529795379474324
16752209 62 18410564098480010603
1813 80 17985270922456027423
18219364 16 14923951184104978492
18785283 64 17401224274344611001
21524375 3 18117561717494478249
23402539 116 18270382941839118197
23557571 272 18268700791500445848
23559900 14 17987796281885291538
23598288 3 18261968370651245401
23598291 2 18113622266026278982
3082319 5 17967813894341654342
312423 11 18040445399031475266
6049 1 17561369503928279632
6992083 37 18041840606098787604
7164475 11 18410571803376812023
7364860 26 17188405509580448649
7615 1 18186239541510755036
81228 2 18338514252747603857
88987 49 18342181029336567184
90525 40 18260833665554946163
9862522 239 17536018974675475549

> <PUBCHEM_SHAPE_MULTIPOLES>
373.4
7.87
3.23
1.46
5.41
1.54
-0.5
-0.83
-0.96
-5.88
0.27
1.57
0.2
-2

> <PUBCHEM_SHAPE_SELFOVERLAP>
794.077

> <PUBCHEM_SHAPE_VOLUME>
208.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$