146152632
  -OEChem-07222402333D

 43 46  0     1  0  0  0  0  0999 V2000
    4.2029    1.8272    0.2108 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8950    1.3955    0.9165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6984    0.8608   -0.6720 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4266    0.5744   -0.1993 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4673   -1.3487   -0.0294 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1201   -1.4644    1.0227 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8197   -0.7080   -0.1203 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1823   -1.7487   -0.7147 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4920   -0.2115   -0.8156 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6785   -1.9161   -1.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3886   -1.3026    1.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1536   -2.0865    0.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1307    0.1388   -0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5567    0.7627   -0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4048   -0.3517   -0.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7352    1.7210   -0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9103    1.7565    0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6118    1.0129    0.8759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2936   -0.2008    0.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5590    0.0077   -0.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7615    0.2007    0.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9931    0.4419   -0.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0018    0.6387   -0.9015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4264   -2.1747   -1.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6512    0.1418   -1.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1581   -2.8564   -0.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9228   -1.7152   -2.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1447   -0.5463    1.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1495   -1.9716    1.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2622   -3.1604    0.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2411   -1.7372    1.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6511   -1.3857   -0.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9068    0.3038   -1.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2751    2.6059    0.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3316    2.0538   -1.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3547    1.7213    1.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9938    0.7266    1.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5230    2.6413    0.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7477   -0.8479   -1.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4549    0.8763   -1.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5877    1.0436    1.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8906   -0.6858    1.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8965    0.8133   -1.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 17  1  0  0  0  0
  2 14  2  0  0  0  0
  3 14  1  0  0  0  0
  3 16  1  0  0  0  0
  3 33  1  0  0  0  0
  4 15  1  0  0  0  0
  4 17  2  0  0  0  0
  5  6  2  0  0  0  0
  5 19  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 24  1  0  0  0  0
  9 14  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  2  0  0  0  0
 15 32  1  0  0  0  0
 16 18  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 22  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 23  3  0  0  0  0
 23 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152632

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.08
13 -0.12
14 0.58
15 0.08
16 0.3
17 0.23
18 0.09
19 0.23
2 -0.57
20 0.09
21 0.2
22 -0.2
23 -0.18
3 -0.73
32 0.15
33 0.37
38 0.15
4 -0.57
43 0.18
5 -0.21
6 -0.21
7 0.16
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 23 hydrophobe
1 3 donor
1 4 acceptor
5 1 4 13 15 17 rings
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
08B61CB800000001

> <PUBCHEM_MMFF94_ENERGY>
41.4725

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 15769779048319780187
10447042 23 18334287635424008423
10906281 52 18340785779340609529
10968037 39 18410857668363883165
11045977 3 18335988657421718146
11135609 127 18041842930225234933
11578080 2 17242438435567874940
12011746 2 18201720656455069255
12166972 35 8790881882849250423
12516196 113 18131069338132192217
12788726 201 18201719492914870577
12838862 33 18336812157023491233
13073987 5 17749668477183845785
13533116 47 17917147200470144591
14787075 74 18341613750293163664
15142383 8 15140954046348405599
15183329 4 18339074901231647753
17349148 13 15285362829782694362
18608769 82 18262242231168093563
20465049 17 12607402195716874765
20511986 3 18113605794805846611
21150785 3 16487255482536690901
21315759 40 15841556253870047638
22224240 67 18341889714584188394
23559900 14 18270392914764255361
2871803 45 18335143042400854363
300161 21 18334294271285500775
3009799 131 18040714754180351285
335352 9 18342742923286813532
347723 3 14490191609527874133
34797466 226 17418383501604543468
34934 24 18409445899465405711
3633792 109 18412544272304813673
4325135 7 18413671305644841484
4340502 62 17748827414585463258
474229 33 18411985784553036718
5104073 3 18189624847491634425
5283173 99 17969213456833255709
5486654 2 18410580604202508556
59755656 215 18410295800257112236

> <PUBCHEM_SHAPE_MULTIPOLES>
451.39
17.02
2.01
1
21.57
0.28
0.06
-6.08
-2.62
-1.93
0.13
0.16
0.24
0.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
940.968

> <PUBCHEM_SHAPE_VOLUME>
260.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
