51180405
  -OEChem-04252402213D

 38 40  0     0  0  0  0  0  0999 V2000
    2.0901    0.5036   -1.7482 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2848   -2.1842   -0.9265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7627    2.9895    1.7671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5403   -0.3853    0.3672 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4105    1.6800    0.8834 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9331   -0.5709    0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1890    0.7279    1.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8407    0.4634    0.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4548   -1.2258   -0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1231    1.9141    1.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8622   -0.9340    0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4439   -1.7629   -0.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2039    0.3279    0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6249   -0.0814   -0.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8058   -1.9026   -0.7518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6850   -0.8558   -0.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4287   -1.5249    1.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9542    0.1804   -0.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7582   -1.2632    1.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5210   -0.4105    0.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0696    1.9291   -1.7818 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8895    2.3859   -2.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1374    0.3170    2.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7971    1.1254    1.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0906    2.4286    0.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8353   -2.6408   -0.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8988    1.1407    0.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1781   -2.8366   -1.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7415   -0.9641   -0.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8438   -2.1909    1.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640    0.8352   -0.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1995   -1.7235    2.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5566   -0.2083    1.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0011    2.2866   -2.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9850    2.3489   -0.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8514    3.4771   -2.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0487    2.0227   -2.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9505    1.9784   -3.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 21  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  2  0  0  0  0
  7 10  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 13  2  0  0  0  0
  9 11  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  2  0  0  0  0
 12 15  1  0  0  0  0
 12 26  1  0  0  0  0
 13 16  1  0  0  0  0
 13 27  1  0  0  0  0
 14 18  2  0  0  0  0
 15 16  2  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 19  1  0  0  0  0
 17 30  1  0  0  0  0
 18 20  1  0  0  0  0
 18 31  1  0  0  0  0
 19 20  2  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 22  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51180405

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.36
10 0.57
11 0.09
12 -0.15
13 -0.15
14 0.08
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 0.28
25 0.37
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
4 -0.48
5 -0.55
6 0.12
7 0.36
8 0.12
9 0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 5 donor
6 11 14 17 18 19 20 rings
6 4 5 6 7 8 10 rings
6 6 8 12 13 15 16 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>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
030CF37500000002

> <PUBCHEM_MMFF94_ENERGY>
85.1525

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.548

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18410293631694110627
10498660 4 18130788923511035985
11578080 2 18118935123144466964
11582403 64 14713367421390000351
11640471 11 18190202224277346756
12156800 1 11000773321073366668
12166972 35 18333728048060474516
12236239 1 18334852814613240466
12403814 3 18187082811411098037
12553582 1 18202572787052448123
13009979 54 18337961103756499474
13134695 92 17385441025155495780
13140716 1 18058725939922349547
13583140 156 16700587032542659490
13965767 371 17687754830867637304
14790565 3 17555463830072268137
14863182 85 18060144249191810551
16945 1 18129946663476484363
17349148 13 18408606941764845610
17876694 64 18335984181596836304
17980427 23 18411417306481080340
1813 80 17824264787878717122
18186145 218 15068336817876551663
192875 21 18113621187641496900
200 152 18260824903895690907
20600515 1 17560520711047737937
20715895 44 18046900477712647469
20905425 154 17053010508905088291
21618674 57 15068614955283943164
23402539 116 17846768633412131014
23419403 2 17979032198553142740
23557571 272 17632588123217529689
23559900 14 17774165587312614110
474 4 17678180601482468860
7495541 125 18266458900962516803
77492 1 18334297552450669490
81228 2 17774178815748361707
9981440 41 17031355640392471756

> <PUBCHEM_SHAPE_MULTIPOLES>
425.18
8.01
2.57
1.82
1.66
1.38
0.11
-2.93
-0.03
-0.15
0.39
-0.6
1.33
-2.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
922.671

> <PUBCHEM_SHAPE_VOLUME>
229.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$