54170802
  -OEChem-04252407173D

 43 43  0     0  0  0  0  0  0999 V2000
    6.4227    0.8020   -0.4925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3303   -1.0907   -0.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3793   -0.7341   -1.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7413    0.1752    0.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3497    0.3359   -0.8738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5970    1.6120   -0.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3111    1.3960    0.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2334   -1.9252   -0.9565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9998   -1.9676    0.8222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4964   -0.0292    1.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7355    2.6805    0.7872 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403    0.2469    0.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9716   -0.2784    0.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3052   -1.2887    1.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0468    0.1391   -0.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3239   -0.2757   -0.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3633    0.2020   -1.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9403   -1.6282   -1.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8732   -0.3715   -2.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9164   -0.0164   -0.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0850    0.5478   -1.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2689    2.2595    0.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3550    2.1496   -1.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6759   -2.7682   -1.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5182   -2.3547   -0.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6749   -1.3248   -1.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5179   -2.8218    0.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7347   -1.4038    1.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2691   -2.3762    1.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5170    0.6332    2.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4908   -1.0379    1.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3997    3.0912    1.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7423    2.5814    1.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6464    3.4180   -0.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6234    0.9923   -0.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1193   -0.9238    2.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4675   -1.5020    2.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6090   -2.2393    1.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7697    0.8638   -1.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6598   -1.0008    0.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7638   -0.6467   -1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9679    0.9385   -1.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0929    1.0830   -1.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 43  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  7  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 11  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  2  3  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  2  3  0  0  0
 15 39  1  0  0  0  0
 16 17  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54170802

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.68
10 0.28
11 0.14
12 -0.29
13 -0.14
14 0.14
15 -0.15
16 -0.29
17 0.42
2 0.14
35 0.15
39 0.15
4 -0.28
40 0.15
43 0.4
6 0.14
7 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 14 hydrophobe
3 2 8 9 hydrophobe
6 2 3 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
2

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
033A94B200000002

> <PUBCHEM_MMFF94_ENERGY>
28.8313

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 18202569492506511898
10759866 29 18262794069160210266
12186901 62 18343586235008240071
12236239 1 18186516575100690053
12788726 201 18271803454774896777
12916754 54 13254502176268836203
13214271 11 13479132385155475295
13288520 33 13183024012269295036
13631057 29 17387136570680558923
14123260 362 17894638032390180060
14420673 8 8934185653367581872
15163728 17 17681261175771830349
16752209 62 18201424853473006867
16945 1 17843938413831927769
17870717 6 17632303362685738180
1813 80 13182751368236137936
19784866 240 14548731828877900173
20300324 65 18412546500633126560
20325693 3 18273500061129331829
20645476 183 18259980483566578607
20645477 70 15554441886853572020
20871999 31 18060420192392528992
21637258 2 13973382674757098013
2297311 6 18273219715781754621
23402539 116 18187085066458735220
23402655 69 18113899338719435916
23557571 272 18411709810754134174
23559900 14 17774992518814634312
23598291 2 18117270355318104682
27216 239 14273460279554006725
2748010 2 18055045891710321977
351380 3 12607406572948081532
4175511 318 18334288743578091125
441001 317 18409167718892031040
474 4 17313109665770839260
633830 44 17749683909117449790

> <PUBCHEM_SHAPE_MULTIPOLES>
343.98
10.58
2.02
1.33
17.47
0.46
0.12
1.85
-4.65
-2.26
0.33
0.18
-0.31
-0.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
679.359

> <PUBCHEM_SHAPE_VOLUME>
205.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$