133974
  -OEChem-05102414383D

 53 56  0     1  0  0  0  0  0999 V2000
   -1.1094   -0.5114   -1.2447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2669   -1.2009    0.6814 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4141   -2.6219   -0.5679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5384    3.3379    1.2515 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7418   -0.4472    2.0030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6115   -0.6874   -1.1255 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7624   -4.8120    0.0505 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3393    2.5693   -2.8849 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0544    1.5780    2.9547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8067    1.6429   -0.1767 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2259    0.4893   -1.7009 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.6731   -4.2068   -2.1661 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6644    1.1028    0.5050 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5166    2.1588   -0.5342 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2520   -0.3240    0.1824 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9301    1.7661   -1.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1048   -0.7197    0.8410 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2628   -0.0111    0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0579    0.5736   -1.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7576    2.4138    0.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3480   -2.2375    0.7885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5176    0.0856    0.7683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1141    1.2486   -1.7401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1572    1.9801    0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3957   -1.2834   -0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5621    0.7545    0.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3609    1.3343   -1.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3632   -2.2319    0.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6283   -3.9554   -0.8170 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4529    2.0333   -1.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4620    0.4292    3.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7392   -0.2473    4.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5973    1.3611    1.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3223    3.1818   -0.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2698    2.5558   -2.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7275    1.6471   -2.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0617   -0.4234    1.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4609   -2.7780    1.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2872   -2.5021    1.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9534    1.6971   -2.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8452    2.8167    0.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2221    1.6627   -0.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4467    1.1507    0.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5312    0.8237    0.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6438   -1.8620    1.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2649   -2.3000   -0.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9148   -3.2260    0.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4150    2.0693   -1.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5566   -3.4629   -2.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8242   -5.1437   -2.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1059   -1.1325    4.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5090    0.4397    5.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7955   -0.5203    4.4309 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 15  1  0  0  0  0
  2 25  1  0  0  0  0
  3 21  1  0  0  0  0
  3 29  1  0  0  0  0
  4 20  2  0  0  0  0
  5 22  1  0  0  0  0
  5 31  1  0  0  0  0
  6 25  2  0  0  0  0
  7 29  2  0  0  0  0
  8 30  2  0  0  0  0
  9 31  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 20  1  0  0  0  0
 11 16  1  0  0  0  0
 11 19  1  0  0  0  0
 12 29  1  0  0  0  0
 12 49  1  0  0  0  0
 12 50  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 15 17  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 17 37  1  0  0  0  0
 18 19  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 26  2  0  0  0  0
 23 27  2  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 28  1  0  0  0  0
 26 27  1  0  0  0  0
 26 44  1  0  0  0  0
 27 30  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
 30 48  1  0  0  0  0
 31 32  1  0  0  0  0
 32 51  1  0  0  0  0
 32 52  1  0  0  0  0
 32 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
133974

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
65
52
17
49
92
89
84
5
58
32
85
47
66
51
29
80
57
23
34
90
35
4
67
60
20
50
27
43
3
45
56
91
88
40
16
76
28
39
82
22
96
79
36
93
59
94
8
95
61
24
41
86
83
46
44
26
10
71
42
73
74
31
68
70
87
19
30
15
54
38
81
64
25
33
37
21
63
69
97
55
48
53
6
13
12
18
9
14
7
62
78
72
75
11
77
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.26
10 -0.36
11 -0.49
12 -0.8
13 -0.05
14 -0.05
15 0.65
16 0.46
17 0.14
18 -0.14
19 0.1
2 -0.43
20 0.57
21 0.28
22 0.08
23 -0.15
24 0.06
25 0.66
26 -0.15
27 0.09
28 0.06
29 0.78
3 -0.43
30 0.42
31 0.66
32 0.06
33 0.1
34 0.1
4 -0.57
40 0.15
44 0.15
48 0.06
49 0.37
5 -0.23
50 0.37
6 -0.57
7 -0.57
8 -0.57
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 12 donor
1 4 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
6 1 11 15 17 18 19 rings
6 18 19 22 23 26 27 rings
7 1 10 11 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
00020B5600000001

> <PUBCHEM_MMFF94_ENERGY>
111.5965

> <PUBCHEM_FEATURE_SELFOVERLAP>
46.321

> <PUBCHEM_SHAPE_FINGERPRINT>
10906281 52 18188220887745566059
11578080 2 17769697193658769457
11582403 64 16052889020195302770
12160290 23 18120909944621861239
12633257 1 17896024456444349905
12788726 201 18193563491474007999
12930653 34 18057861633367162107
13140716 1 18337111164014395916
13583140 156 17489577935837848447
14787075 74 16738067472129134482
14856354 85 16736049551034942250
15219462 58 17916572147409523105
15297060 5 18341630229713731697
16752209 62 18339921627340785557
16945 1 18200024191654784487
20642791 239 17546486321409226062
21033648 29 17844219969927779888
23559900 14 18268426837174766695
23566358 27 18192722154704535303
2748010 2 17106200011001083021
34934 24 17606682697580932070
484985 159 14715022890733012778
5265222 85 18270966847397165990

> <PUBCHEM_SHAPE_MULTIPOLES>
590.78
7.61
4.36
2.98
3.69
4.9
2.98
-5.64
0.27
1.05
-2.23
-4.5
-0.3
-1.98

> <PUBCHEM_SHAPE_SELFOVERLAP>
1282.584

> <PUBCHEM_SHAPE_VOLUME>
316.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$