44176382
  -OEChem-04252415063D

 55 56  0     1  0  0  0  0  0999 V2000
   -2.4520   -2.8475    1.0188 P   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3114   -0.1302    1.7503 P   0  0  1  0  0  0  0  0  0  0  0  0
    0.7495   -0.9509   -1.1702 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1165   -2.6132   -3.2578 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0869   -2.2407   -1.4093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4720   -2.3363   -0.1636 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3119    0.9370   -0.4280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5118   -1.6428    1.2167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3393   -4.0125    0.3312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7519   -3.2648    2.2795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4015    0.5455    0.5959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7719    0.5295    1.5303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0271    3.7664   -0.4167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7731   -0.0270    3.1474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1095    2.5199   -2.8922 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8810    3.3988    0.8419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6681    1.8329   -4.4603 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3857   -0.1200    0.2779 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6442    1.3733    1.6970 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9551    1.8160    3.8735 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8103   -2.9385   -1.9021 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7469   -2.2089   -0.9627 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4650   -2.3119   -1.5616 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1639   -0.8062   -0.9630 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2438   -3.0005   -0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4858   -0.3113    1.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4934    0.7444    0.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6134    0.2841    2.5001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7865    1.1814    2.6646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2614    2.3590   -0.5036 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1288    1.9336    0.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9512    2.0783   -1.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0776    4.1306    0.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5986    2.3326   -4.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8495   -4.0267   -1.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7031   -2.6669    0.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2045   -2.2559   -2.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5695   -0.2068   -1.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3505   -2.9942    0.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4589   -4.0431   -0.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4683   -3.0710   -3.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6081   -1.6822   -0.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6415   -0.9645    1.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9124    0.1421    3.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9202   -4.5632    0.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3067    1.6877    4.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7414    2.4374    4.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3136    1.8050   -0.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0703    2.4949    0.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6183    2.1458    1.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8978    2.6300   -1.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1479    1.0063   -1.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1883    0.4736    0.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1477    5.2291    0.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8598    2.7124   -4.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4 21  1  0  0  0  0
  4 41  1  0  0  0  0
  5 22  1  0  0  0  0
  5 42  1  0  0  0  0
  6 25  1  0  0  0  0
  7 27  2  0  0  0  0
  9 45  1  0  0  0  0
 11 31  1  0  0  0  0
 12 53  1  0  0  0  0
 13 30  1  0  0  0  0
 13 33  1  0  0  0  0
 15 32  1  0  0  0  0
 15 34  1  0  0  0  0
 16 33  2  0  0  0  0
 17 34  2  0  0  0  0
 18 24  1  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  0  0  0  0
 19 27  1  0  0  0  0
 19 29  2  0  0  0  0
 20 29  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 35  1  0  0  0  0
 22 24  1  0  0  0  0
 22 36  1  0  0  0  0
 23 25  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
 26 28  2  0  0  0  0
 26 43  1  0  0  0  0
 28 29  1  0  0  0  0
 28 44  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 48  1  0  0  0  0
 31 49  1  0  0  0  0
 31 50  1  0  0  0  0
 32 51  1  0  0  0  0
 32 52  1  0  0  0  0
 33 54  1  0  0  0  0
 34 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44176382

> <PUBCHEM_CONFORMER_RMSD>
1.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
67
30
57
2
82
72
41
94
70
91
79
87
48
63
13
77
31
58
85
68
21
96
97
60
35
25
88
81
86
66
69
36
84
54
76
15
64
28
71
42
99
90
38
5
55
92
23
59
62
43
3
52
44
18
11
34
93
65
74
53
47
19
40
16
17
10
29
98
78
6
37
61
75
73
46
22
51
27
83
20
39
49
56
80
4
33
45
95
89
9
26
8
14
32
7
24
50
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
44
1 1.51
10 -0.7
11 -0.55
12 -0.77
13 -0.43
14 -0.7
15 -0.43
16 -0.57
17 -0.57
18 -0.47
19 -0.66
2 1.51
20 -0.85
21 0.28
22 0.28
23 0.28
24 0.58
25 0.28
26 -0.04
27 0.84
28 -0.14
29 0.49
3 -0.56
30 0.28
31 0.28
32 0.28
33 0.66
34 0.66
4 -0.68
41 0.4
42 0.4
43 0.15
44 0.15
45 0.5
46 0.4
47 0.4
5 -0.68
53 0.5
54 0.06
55 0.06
6 -0.55
7 -0.57
8 -0.54
9 -0.77

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

> <PUBCHEM_PHARMACOPHORE_FEATURES>
16
1 10 acceptor
1 12 acceptor
1 14 acceptor
1 16 acceptor
1 17 acceptor
1 19 donor
1 20 donor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 7 acceptor
1 9 acceptor
5 3 21 22 23 24 rings
6 18 19 26 27 28 29 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
02A213FE00000001

> <PUBCHEM_MMFF94_ENERGY>
43.5127

> <PUBCHEM_FEATURE_SELFOVERLAP>
81.288

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18059309737436152264
11513181 2 17340427207992771790
13383668 90 13532078624583623680
13402501 40 18270695163848624819
14279260 333 16255906910145669830
19319366 153 16828695310670155596
20578428 11 15942365167190669233
20600515 1 17677913385580766737
20764821 26 18049161073154598481
21795232 40 13598411044279042489
238 59 17840559549405188252
35225 105 17751067025350384639
3524813 1 18124902074042897515
469060 322 17840837949148229263
4742675 86 17844504781788181902
550186 83 17314534577169678529
581034 39 16907496768315427928
6287921 2 17841454800988974115

> <PUBCHEM_SHAPE_MULTIPOLES>
604.42
6.59
5.36
4.25
0.87
0.48
2.54
0.64
-1.98
-2.02
1.1
-1.24
-1.98
5.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
1212.787

> <PUBCHEM_SHAPE_VOLUME>
355

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$