59740675
  -OEChem-04242416483D

 44 47  0     0  0  0  0  0  0999 V2000
   -1.3874    0.5492    3.4661 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4693   -0.2915    0.5656 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4118    0.3555   -0.4776 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9948    0.3315    1.8365 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4011   -2.5230    0.9953 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9176    0.0635   -0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1806   -0.0809   -1.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3294    0.0095   -0.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3383    0.1469    0.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6351    0.2416    1.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6912    1.7982   -0.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7138   -0.1728   -1.8160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6950    0.3881    2.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3849   -0.5559    0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6910    0.1040    0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0652   -0.2160   -2.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0519   -0.0778   -1.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4764    2.3139    0.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1709    2.6507   -1.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0723   -1.9943   -0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7413    3.6822    0.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4357    4.0190   -1.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2209    4.5347   -0.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4618   -2.7170   -1.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1418   -4.0694   -1.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1076   -3.8404    0.9173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4518   -4.6494   -0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0246    0.4665   -1.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2232   -1.1283   -1.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3644    0.2729    1.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9820   -0.2955   -2.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7476    0.4277    2.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4674    0.2109    0.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3459   -0.3603   -3.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1005   -0.1124   -1.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8481    1.7084    1.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5799    2.3071   -2.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3397    4.0867    1.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0358    4.6829   -2.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    5.6004   -0.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9992   -2.2525   -1.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4292   -4.6701   -2.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5685   -4.2440    1.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1916   -5.7016   -0.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 14  2  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  4 32  1  0  0  0  0
  5 20  1  0  0  0  0
  5 26  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 15  2  0  0  0  0
 10 13  1  0  0  0  0
 10 30  1  0  0  0  0
 11 18  2  0  0  0  0
 11 19  1  0  0  0  0
 12 16  1  0  0  0  0
 12 31  1  0  0  0  0
 14 20  1  0  0  0  0
 15 17  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  2  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 21  1  0  0  0  0
 18 36  1  0  0  0  0
 19 22  2  0  0  0  0
 19 37  1  0  0  0  0
 20 24  2  0  0  0  0
 21 23  2  0  0  0  0
 21 38  1  0  0  0  0
 22 23  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 25  1  0  0  0  0
 24 41  1  0  0  0  0
 25 27  2  0  0  0  0
 25 42  1  0  0  0  0
 26 27  1  0  0  0  0
 26 43  1  0  0  0  0
 27 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59740675

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
114
4
111
115
88
54
58
103
91
124
27
107
81
48
119
118
47
19
63
121
108
77
1
128
42
109
22
71
13
89
2
45
122
31
73
97
67
120
68
35
86
56
61
51
127
36
123
92
8
66
117
12
126
84
14
87
101
11
41
28
94
50
57
102
75
96
16
55
59
64
78
60
76
80
24
43
33
99
53
10
49
23
65
106
125
100
93
90
5
26
15
79
74
95
6
85
113
104
70
46
83
21
112
9
98
37
62
7
20
116
52
69
40
30
25
17
105
29
110
34
82
39
44
18
72
38
32

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 -0.57
10 -0.14
11 0.12
12 -0.15
13 0.62
14 0.54
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.4
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 0.16
27 -0.15
3 -0.48
30 0.15
31 0.15
32 0.37
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.55
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
5 -0.62
6 -0.17
7 0.44
8 0.03
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 4 donor
1 5 acceptor
6 11 18 19 21 22 23 rings
6 4 6 8 9 10 13 rings
6 5 20 24 25 26 27 rings
6 8 9 12 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
2

> <PUBCHEM_CONFORMER_ID>
038F920300000003

> <PUBCHEM_MMFF94_ENERGY>
104.513

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.624

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17108250969528023604
11582403 64 16811182684842212453
11640471 11 17916035722789493709
12160290 23 16890609935917057124
12403259 327 16444448264788805424
12553582 1 17977956686939164958
12788726 201 17253993048281417559
13009979 54 17416973820038864799
13140716 1 18265046010628376558
13681431 1 18262813856258860428
13911987 19 17971503787093790294
13965767 371 17197443048030670608
15439362 3 18267302226249490212
17138139 8 17051018176898829015
17818456 19 17557990537704245465
17980427 26 17836976378607696049
1813 80 18055356834030811543
19319366 153 17985250014392051607
19765921 60 17986394614348740069
20642791 105 17330817536712212144
21304303 282 17406524366549885372
2255824 54 18412260666190387526
238 59 18334580186736026139
25222932 49 16196169782425727583
266924 78 18266763413668464737
283562 15 18120664535534996390
3380486 145 17979925908180171072
35225 105 17403191785481965520
394222 165 18272365429654385127
4409770 3 16756920291289118054
474 4 18340480191927200456
495365 180 18261108638141373573
57527295 17 17607238767113120919
59025328 239 17909790337913741895
59755656 520 17694248928788226412
6677587 24 17180745001363337661
70251023 43 17906457627802292982
81228 2 17465666680760254964

> <PUBCHEM_SHAPE_MULTIPOLES>
528.97
6.86
5.89
2.1
9.39
2.72
1.21
-2.25
-1.64
-9.5
-1.34
1.78
-0.36
-0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
1170.005

> <PUBCHEM_SHAPE_VOLUME>
279.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$