146153072
  -OEChem-06142410183D

 55 58  0     1  0  0  0  0  0999 V2000
    2.3141    2.7387   -0.4073 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0400   -1.8457    1.2051 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8391    4.3495    0.3014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8853   -3.0092    0.8340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1631    1.5548   -2.3005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1242    0.6155   -3.1146 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0446   -1.9915   -1.0754 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0619    0.2259   -1.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0083    0.9119    1.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1872    0.0973    2.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5977    1.1713    2.9526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7348   -0.1988   -1.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5762    2.4307    2.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5929    2.1788    1.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2867   -0.3605   -1.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1283    0.4554    0.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3150   -1.5864   -1.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7615    1.3950   -0.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6037   -0.8577    0.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2297    3.1895    0.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6606    0.3399    0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5078   -2.9678    0.5037 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8484    1.0581   -1.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6937   -1.2092   -0.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3142   -0.2542   -1.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0622   -2.6772    0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6231   -4.2090    1.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4752   -0.6414   -2.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8883   -0.2228    0.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8911   -0.6805    1.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4994   -0.5644    1.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7856   -0.4851    2.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6189    0.8487    3.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1031    1.3789    3.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9574    0.5245   -1.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7826   -0.1758   -0.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4568    3.3298    2.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4937    2.5178    1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1457   -1.4330   -0.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1306   -0.2898   -1.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2094   -1.6025   -2.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0690   -2.3343   -1.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8010    1.4128    0.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8440    0.2490    0.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7953   -1.7485   -1.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0627   -3.1820   -0.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3207    1.8117   -1.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0850   -2.2242   -0.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1795   -5.0828    0.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6742   -4.4231    1.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1227   -4.0611    2.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4007   -0.5948   -1.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5742    0.0231   -2.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3535   -1.6579   -2.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7806   -1.0867    1.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 20  1  0  0  0  0
  2 19  1  0  0  0  0
  2 22  1  0  0  0  0
  3 20  2  0  0  0  0
  4 26  2  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 26  1  0  0  0  0
  7 45  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 17  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  2  0  0  0  0
 21 29  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
 22 46  1  0  0  0  0
 23 25  2  0  0  0  0
 23 47  1  0  0  0  0
 24 25  1  0  0  0  0
 24 48  1  0  0  0  0
 25 28  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
 28 54  1  0  0  0  0
 29 30  3  0  0  0  0
 30 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146153072

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.23
10 0.14
12 0.09
13 0.14
14 -0.12
15 0.09
16 0.03
17 0.3
18 0.08
19 0.08
2 -0.36
20 0.71
21 0.2
22 0.34
23 -0.15
24 -0.15
25 -0.14
26 0.57
28 0.14
29 -0.2
3 -0.57
30 -0.18
4 -0.57
45 0.37
47 0.15
48 0.15
5 -0.21
55 0.18
6 -0.21
7 -0.73
8 0.23
9 -0.17

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 30 hydrophobe
1 4 acceptor
1 7 donor
5 9 10 11 13 14 rings
6 1 9 14 16 18 20 rings
6 16 18 19 23 24 25 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>
-1

> <PUBCHEM_CONFORMER_ID>
08B61E7000000001

> <PUBCHEM_MMFF94_ENERGY>
73.2229

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.697

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18187654647055730151
10906281 52 17843673603138863976
11421498 54 18336270024565381760
11513181 2 15766683747373909405
11578080 2 17828220009975664996
12035759 4 18268430123257238998
12156800 1 12995488727654928643
12553582 1 18271795787941450117
128993 33 17898542479900771085
13911987 19 18043840691454921580
14713325 29 17109025167796090632
151778 21 18336819896797262333
15324884 4 15746963469083885162
16728300 4 13141645623151605483
20465049 17 18411427236413774711
20771845 35 10883608829330834892
23536364 44 18339086978057036630
238 59 18187631501429440445
3797600 57 16081635755993263341
445580 8 17489023761019454079
4918855 1 18200031893122535583
57527573 199 17486189399799302665
6086070 43 17987497283568965077
6287921 2 17395864622930869101

> <PUBCHEM_SHAPE_MULTIPOLES>
578.97
9.97
4.12
2.54
13.18
0.06
-0.35
1.71
-3.34
-2.84
1.84
1.36
-0.43
-0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
1234.747

> <PUBCHEM_SHAPE_VOLUME>
323.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
