146152939
  -OEChem-06142410163D

 44 46  0     1  0  0  0  0  0999 V2000
   -2.5263    1.1571    1.4473 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7421    1.3418    2.6506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6276    2.0438    1.1198 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4015    2.9718   -1.0744 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9131   -0.2688   -2.0266 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7179   -1.2115   -2.1276 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4757    1.0222    0.0715 N   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1016   -0.4860    1.3545 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0438    2.3012    0.6870 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6361   -0.6025   -0.8069 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7520    0.3044   -0.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9025   -1.3426    0.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2831    1.4135    0.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0442    2.2629   -0.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9824   -0.0718   -0.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1241    3.0536    0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8283   -2.2581    1.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8333   -0.9166    0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2250    2.3221   -0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5679   -0.4204   -1.9936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3048   -2.1043   -0.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0595   -1.6023   -2.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9220   -2.4375   -1.8285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001   -2.9515    2.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5083   -3.5206    3.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2056    0.7679   -1.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5551   -0.2690    0.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1010   -1.9492   -0.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3929   -0.6391    0.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9382    0.9877    1.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1377    2.0538    0.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4957    2.0363   -1.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9165    2.8616   -0.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6278    3.3543    1.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1916    3.9709   -0.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6405   -1.6836    1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2971   -2.9910    0.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0157   -0.7312    1.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9791    1.7230    1.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8758    0.1859   -2.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9529   -2.7631    0.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7568   -1.8879   -3.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2820   -3.3590   -2.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9830   -4.0251    3.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  4 19  2  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 18  1  0  0  0  0
  8 38  1  0  0  0  0
  9 16  1  0  0  0  0
  9 19  1  0  0  0  0
  9 39  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 17  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 19  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 16  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 18  1  0  0  0  0
 15 20  2  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 24  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 40  1  0  0  0  0
 21 23  1  0  0  0  0
 21 41  1  0  0  0  0
 22 23  2  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 25  3  0  0  0  0
 25 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152939

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 1.58
10 0.23
11 0.09
12 0.09
13 0.06
14 0.36
15 0.2
16 0.3
17 0.2
18 0.2
19 0.57
2 -0.65
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.2
25 -0.18
3 -0.65
38 0.42
39 0.37
4 -0.57
40 0.15
41 0.15
42 0.15
43 0.15
44 0.18
5 -0.21
6 -0.21
7 -0.69
8 -0.76
9 -0.73

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 25 hydrophobe
1 4 acceptor
1 8 donor
1 9 donor
5 1 7 8 15 18 rings
6 15 18 20 21 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
-1

> <PUBCHEM_CONFORMER_ID>
08B61DEB00000003

> <PUBCHEM_MMFF94_ENERGY>
61.4257

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.525

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 18114164324905852340
12156800 1 15236855442897340676
12539773 59 18201157646414389107
12596599 1 18058750029903068008
12788726 201 18059850705973799095
13583140 156 18188221931179831137
14114207 22 13346275830696030968
14178342 30 17988640852111673280
14787075 74 17618222149255606271
15403338 16 17390805366399296355
17492 54 17834387204818046932
17974551 9 17028549248494190241
19026451 147 17698419350432744991
19319366 153 17898884295036475312
19777482 4 17538256476679773082
20442098 301 17917722334749886733
20691752 17 18188783867194163540
20764821 26 17899426556032634490
21731516 1 18411132498556642984
23728640 28 17401180306131152307
238 59 17678158576810884714
3380486 77 17981849065934429167
35225 105 16318602192874063698
3797600 57 17911788386743661886
469060 322 15009227428976033876
6287921 2 17702958066139514772

> <PUBCHEM_SHAPE_MULTIPOLES>
475.82
6.48
4.16
2.67
0.01
0.34
0.33
1.55
-0.34
-1.78
2.05
0.52
1.84
-2.99

> <PUBCHEM_SHAPE_SELFOVERLAP>
975.067

> <PUBCHEM_SHAPE_VOLUME>
273.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
