53383129
  -OEChem-04242405043D

 57 61  0     1  0  0  0  0  0999 V2000
   -1.9045   -0.7127   -2.8588 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0616    0.0707   -1.8549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4442    1.0836   -0.3906 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3117   -0.9860   -0.5893 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6358    0.9517    1.5124 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0689    1.9117   -2.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7514    3.3732   -2.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9848    2.9321   -3.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5182    1.1563   -1.3746 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9102   -0.2742   -1.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7780   -2.3533   -0.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8342   -2.6264    0.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6096   -3.3391   -0.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2361   -2.6817    1.8283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0153   -3.3933    0.8592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0832   -3.6774    1.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6328    1.6483    0.9004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7689    0.4987   -0.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4248    1.5819    1.8141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163    0.4192    0.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8290    2.2775    1.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2763    2.1446    3.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0960   -0.2785    0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9660    2.8338    2.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9128    2.7687    3.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0955   -1.6291   -0.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3016    0.4159    0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3007   -2.2853   -0.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5068   -0.2401   -0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5064   -1.5908   -0.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4569    1.3404   -3.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0729    3.7600   -3.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8872    3.8640   -1.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9426    3.1271   -2.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9896    3.0231   -4.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4364    1.6096   -1.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2492   -2.4891   -1.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2343   -0.5460    0.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3209   -3.5866    0.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6170   -1.8590    0.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8205   -3.0792   -1.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9647   -4.3418   -0.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8843   -1.6873    2.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0157   -2.9659    2.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2427   -4.1695    0.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5198   -2.4416    1.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4699   -4.6945    1.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6354   -3.6411    2.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6978    2.3798    0.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0929    2.0947    3.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8956    3.3190    2.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0166    3.2005    4.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1635   -2.1837   -0.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3158    1.4694    0.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3004   -3.3373   -0.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4456    0.3007    0.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4448   -2.1017   -0.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 18  2  0  0  0  0
  3  9  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 38  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 10  1  0  0  0  0
  9 36  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 15  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 16  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 16  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 19  1  0  0  0  0
 17 21  2  0  0  0  0
 18 20  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 49  1  0  0  0  0
 22 25  1  0  0  0  0
 22 50  1  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 25  2  0  0  0  0
 24 51  1  0  0  0  0
 25 52  1  0  0  0  0
 26 28  1  0  0  0  0
 26 53  1  0  0  0  0
 27 29  2  0  0  0  0
 27 54  1  0  0  0  0
 28 30  2  0  0  0  0
 28 55  1  0  0  0  0
 29 30  1  0  0  0  0
 29 56  1  0  0  0  0
 30 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53383129

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 -0.57
10 0.57
11 0.3
17 0.12
18 0.63
19 0.18
2 -0.57
20 0.36
21 -0.15
22 -0.15
23 0.09
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.48
30 -0.15
31 0.1
32 0.1
33 0.1
34 0.1
35 0.1
38 0.37
4 -0.73
49 0.15
5 -0.63
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
6 -0.19
7 -0.2
8 -0.2
9 0.46

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 4 donor
1 5 acceptor
6 11 12 13 14 15 16 rings
6 17 19 21 22 24 25 rings
6 23 26 27 28 29 30 rings
6 3 5 17 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
2

> <PUBCHEM_CONFORMER_ID>
032E8FD900000001

> <PUBCHEM_MMFF94_ENERGY>
85.391

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.627

> <PUBCHEM_SHAPE_FINGERPRINT>
10764073 3 14832238621471957238
11421498 54 16893747366983132203
11443803 9 17026252441744954612
11488393 25 17028820136444996748
12156800 1 17550161009396286375
12788726 201 17916860206006661434
13135754 10 17984174545753658750
14022347 108 17534312778048555223
14844126 61 17488730165503025058
17974551 9 17983589769145659435
20101258 96 17418370303528746024
35225 105 18128818551730283707
376196 1 15978370461468516576
394222 165 16973629656657958501
469060 322 17458929079352678242
484985 159 18200035019320754126
497634 4 18339377313830983524
5080951 261 18261954047273079794
9981440 41 16699766732063520710

> <PUBCHEM_SHAPE_MULTIPOLES>
590.7
7.27
4.97
3.45
13.55
2.06
-0.4
6.01
0.47
-5.28
-1.12
-3.16
-4.11
1.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
1282.367

> <PUBCHEM_SHAPE_VOLUME>
318.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$