53383229
  -OEChem-05062408553D

 67 72  0     1  0  0  0  0  0999 V2000
    2.1274    1.7202   -0.2899 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4684   -1.6053    2.0770 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0748   -0.8139   -0.8343 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2099   -2.1061    1.9620 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3585   -1.3845   -2.8595 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0507   -0.2918    0.5978 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2474   -3.1983    2.9174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3468   -1.3928    1.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9217    0.9412    0.8040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1776   -1.2981   -1.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0137   -0.8859   -1.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7048   -1.6476   -2.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1491   -4.3105    2.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8041   -2.6864    4.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1724   -3.7373    3.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5717    1.4591    1.9002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3202   -0.4576   -1.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2254    2.6392    1.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5079   -1.4554   -1.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9211    2.7552    0.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5979   -2.1876   -3.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3830   -1.9946   -2.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2130   -1.3628   -0.7620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7142    0.8607   -1.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9382   -2.3548   -3.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0395    3.6206    2.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3734    3.7899   -0.7118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8937    0.3689   -0.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4997   -0.9495   -0.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0010    1.2739   -1.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5103    4.6737    1.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1814    4.7547   -0.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2282    0.7974   -0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2657    0.6952   -1.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4776    1.3127    0.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5526    1.1084   -0.8692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7644    1.7257    1.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8019    1.6236    0.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0246    0.0549    0.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6782   -1.8693    1.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1223   -5.1889    3.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8197   -4.6304    1.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1982   -4.0119    2.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7080   -3.4535    5.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2566   -1.8003    4.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8646   -2.4226    4.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1849   -4.5677    3.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6006   -4.0979    2.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8394   -2.9549    3.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5753    1.0485    2.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8666   -1.1719   -0.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2622   -2.4705   -4.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4297   -2.1336   -1.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9214   -2.3943   -0.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0290    1.5782   -2.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6423   -2.7709   -4.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3031    3.5710    3.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1142    3.8456   -1.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1830   -1.6680    0.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2917    2.3054   -1.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1408    5.4390    1.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5609    5.5832   -0.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0886    0.2958   -2.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6804    1.3992    1.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3604    1.0289   -1.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9588    2.1269    2.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8038    1.9453    0.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 20  1  0  0  0  0
  2  8  2  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 40  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 39  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  9 16  2  0  0  0  0
 10 12  1  0  0  0  0
 10 19  2  0  0  0  0
 11 17  1  0  0  0  0
 12 21  2  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 18  1  0  0  0  0
 16 50  1  0  0  0  0
 17 23  2  0  0  0  0
 17 24  1  0  0  0  0
 18 20  1  0  0  0  0
 18 26  2  0  0  0  0
 19 22  1  0  0  0  0
 19 51  1  0  0  0  0
 20 27  2  0  0  0  0
 21 25  1  0  0  0  0
 21 52  1  0  0  0  0
 22 25  2  0  0  0  0
 22 53  1  0  0  0  0
 23 29  1  0  0  0  0
 23 54  1  0  0  0  0
 24 30  2  0  0  0  0
 24 55  1  0  0  0  0
 25 56  1  0  0  0  0
 26 31  1  0  0  0  0
 26 57  1  0  0  0  0
 27 32  1  0  0  0  0
 27 58  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 33  1  0  0  0  0
 29 59  1  0  0  0  0
 30 60  1  0  0  0  0
 31 32  2  0  0  0  0
 31 61  1  0  0  0  0
 32 62  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 63  1  0  0  0  0
 35 37  2  0  0  0  0
 35 64  1  0  0  0  0
 36 38  2  0  0  0  0
 36 65  1  0  0  0  0
 37 38  1  0  0  0  0
 37 66  1  0  0  0  0
 38 67  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53383229

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
38
28
32
15
33
19
44
40
7
27
30
29
37
47
46
2
23
24
34
11
21
43
45
5
26
12
39
20
36
13
14
6
35
16
48
41
18
31
42
8
25
22
3
10
17
9
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
51
1 -0.28
10 -0.15
11 0.13
12 0.23
16 -0.15
17 0.05
19 -0.15
2 -0.57
20 0.14
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.15
29 -0.15
3 0.05
30 -0.15
31 -0.15
32 -0.15
34 -0.15
35 -0.15
36 -0.15
37 -0.15
38 -0.15
4 -0.73
40 0.37
5 -0.57
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 0.5
60 0.15
61 0.15
62 0.15
63 0.15
64 0.15
65 0.15
66 0.15
67 0.15
7 0.3
8 0.57
9 -0.04

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <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>
032E903D00000001

> <PUBCHEM_MMFF94_ENERGY>
104.1541

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.033

> <PUBCHEM_SHAPE_FINGERPRINT>
10258939 38 17553766162586194638
10305334 12 17972857409717426019
10673678 19 17775007937720794916
10721379 63 17489601051621186356
10985338 15 17895773896505007294
11093857 5 17750813206253857651
11421498 54 17460610112187444445
11443803 9 17769625896843135024
11578080 2 17679612148953530646
1200032 147 18201440323897981265
12058002 1 17609208314424086766
12166972 35 16558192571183734063
12741549 16 17129860509251684326
12788726 201 16175043366329929482
14020679 6 18261944233299058314
14747281 78 18269012993232666972
15219462 58 17607496091119507493
15297060 5 17604165764840949674
15439362 3 18060419157732945260
15878777 1 11965905142026810478
15968369 153 16610536338131883000
19319366 153 18264468715737888601
21716022 299 17536603898093163038
22223350 30 17676772062468067802
22899556 56 17901942277159576194
23419403 2 17906773454444050918
23559900 14 17417525805768740807
244849 19 18265635336361428850
249057 25 16558476280218599985
27425 322 18334853974090509887
3411729 13 18341326781816495885
376196 1 18126273371121926504
44802255 64 17338164443745420724
469060 322 17270910254946929270
50150288 127 17469570341944139090
550186 7 17831580151911441360
9658208 31 17895493504087415507

> <PUBCHEM_SHAPE_MULTIPOLES>
755.34
13.61
5.71
4.02
34.09
3.29
-1.16
14.37
2.18
-10.09
-4.04
-3.85
-5.62
3.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
1687.345

> <PUBCHEM_SHAPE_VOLUME>
405.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$