54678486
  -OEChem-04252422473D

 39 41  0     1  0  0  0  0  0999 V2000
   -2.0923    0.5090    1.6549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1541   -0.7316   -1.8406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1591    1.4166    2.4380 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6107    3.4380    0.3798 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4232    0.7209    0.2667 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0393    0.3677    0.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7167    1.6964   -0.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2871   -0.5301    0.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7117   -0.2905   -0.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1375   -0.5914   -0.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7416    0.8099    1.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2339    3.1173   -0.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6370   -1.1866    1.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7293   -1.0205   -1.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7876   -0.1811    0.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8892   -1.2746   -1.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4295   -2.3337    1.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5216   -2.1675   -1.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1434   -0.4282    0.8685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5196    4.1231   -1.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8717   -2.8241    0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2492   -1.5309   -1.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8753   -1.1082   -0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7359    1.2440    1.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    1.3755   -1.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8024    1.7787   -1.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2979   -0.8158    2.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4825   -0.5411   -1.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4484   -1.6404   -2.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7017   -2.8451    2.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8664   -2.5497   -2.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6268   -0.0968    1.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5961    4.1708   -1.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1728    5.1118   -1.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9947    3.8344   -2.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4886   -3.7171    0.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8186   -2.0651   -2.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7723   -0.5520   -2.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9308   -1.3097    0.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2  9  1  0  0  0  0
  2 38  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 24  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 12 20  1  0  0  0  0
 13 17  1  0  0  0  0
 13 27  1  0  0  0  0
 14 18  2  0  0  0  0
 14 28  1  0  0  0  0
 15 19  2  0  0  0  0
 16 22  1  0  0  0  0
 16 29  1  0  0  0  0
 17 21  2  0  0  0  0
 17 30  1  0  0  0  0
 18 21  1  0  0  0  0
 18 31  1  0  0  0  0
 19 23  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 23  2  0  0  0  0
 22 37  1  0  0  0  0
 23 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54678486

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.23
10 0.03
11 0.71
12 0.45
13 -0.15
14 -0.15
15 0.08
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.53
20 0.06
21 -0.15
22 -0.15
23 -0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
36 0.15
37 0.15
38 0.45
39 0.15
4 -0.57
5 0.28
6 -0.12
7 0.06
8 -0.14
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 donor
1 3 acceptor
1 4 acceptor
6 1 6 9 10 11 15 rings
6 10 15 16 19 22 23 rings
6 8 13 14 17 18 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
9

> <PUBCHEM_CONFORMER_ID>
034253D600000002

> <PUBCHEM_MMFF94_ENERGY>
73.7224

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.474

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 18128233654389128048
12363563 72 18188485770657145738
12553582 1 18336270037577488282
12707595 3 18186237320659468986
12788726 201 17537993676326282688
13004483 165 18265324006882024594
13009979 54 17916606261928482378
13083527 12 18335685128104557696
13533116 47 18263084478428603627
13583140 156 18190759711433008019
13681431 1 18334573564297752660
13911987 19 17678486197665407750
14840074 17 18120349194646705424
15906896 17 17249213497342967208
17349148 13 17632856421904580567
17818456 19 17987810596637100441
1813 80 18412264995565251782
18915476 22 17898869086225107313
19765921 60 17693946592960069808
20361792 2 18335704880121237378
20559304 39 17703507813041564771
20626108 58 18341038662388020299
20671657 53 18334571317686790075
21304303 282 16745042340310075948
22112679 90 18197803019405965048
22149856 69 14419226913881391639
2255824 54 18337674242690326566
23419403 2 17627466589507976616
23559900 14 18339634659359690963
23598288 3 17467092756084019190
23598291 2 18269010737926079513
238 59 18044104672491739112
266924 78 17901700320103212641
394222 165 17983297315725773488
4409770 3 17687463460217600932
474 4 18047189944895404556
6786 2 17394748601627928188
7471813 234 18188495670915024070
7970288 3 18337674105131177571
81228 2 17975688394920061344

> <PUBCHEM_SHAPE_MULTIPOLES>
449.85
7.54
3.71
1.83
5.92
4.47
-0.37
-7.32
0.7
-4.52
1.22
0.18
0.22
-1.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
981.843

> <PUBCHEM_SHAPE_VOLUME>
241

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$