146152975
  -OEChem-06142410173D

 47 48  0     1  0  0  0  0  0999 V2000
    4.2548    0.4284    0.6040 S   0  0  1  0  0  0  0  0  0  0  0  0
    5.2012   -0.3810   -0.2333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0122   -2.3209    1.5631 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6440   -1.3368    0.2623 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4201   -1.4767   -2.0139 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2491   -1.8631   -1.1712 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7574    0.8018   -0.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0683   -0.5036   -0.8695 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8106    1.7175    0.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2377    1.5645   -1.6734 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7293   -1.8377    1.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4670   -0.7011    1.7894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2352   -0.9452   -0.6703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3211   -1.6411    0.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1244   -1.5112    0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7471   -1.0949   -0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5118    2.9898    0.7891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0755    1.9049   -2.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6359    0.4695   -0.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5497    0.5967    0.8038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9057    1.9980    1.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1993    3.1420    1.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062   -0.2953   -1.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7489   -1.1182   -1.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4549    1.2165    1.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8982    1.9572   -0.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9343    0.9365   -2.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8114    2.4656   -1.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -2.4222    0.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3372   -2.5205    1.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7993   -0.1197    2.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646   -1.1026    2.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2640   -1.2036    1.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1916   -2.6079    0.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5879   -1.4825   -1.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6726   -0.0034   -0.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4065    2.8347    1.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8245    3.5704    1.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7591    3.6424   -0.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4634    2.4611   -3.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5763    1.0301   -3.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3327    2.5594   -2.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1503    0.8808   -1.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7437    1.0932   -0.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0600    0.1801    1.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4628    0.0099    0.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4595    4.1569    1.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  3 14  2  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  2  0  0  0  0
  5 13  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 17  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 18  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 13 19  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 20  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 21  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 22  3  0  0  0  0
 22 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152975

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 0.11
11 0.3
12 0.19
13 0.23
14 0.57
15 0.09
16 0.06
19 0.09
2 -0.5
20 0.2
21 -0.2
22 -0.18
3 -0.57
4 -0.66
47 0.18
5 -0.21
6 -0.21
7 0.19
8 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 17 hydrophobe
1 18 hydrophobe
1 2 acceptor
1 22 hydrophobe
1 3 acceptor
6 1 4 7 8 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
08B61E0F00000002

> <PUBCHEM_MMFF94_ENERGY>
39.8846

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
10906281 52 18260839215607474610
12596599 1 17488761058944348601
12633257 1 17894343397570481374
13257819 101 16055447648499173240
13583140 156 15574703720952078435
13617811 41 17773865580148445783
14251764 38 18128246994404354136
14950920 106 17531259318462961937
15081414 286 17822290163625933566
15238133 3 18410863148642179444
15295992 7 18262805184482363898
15475509 8 18191041031996878174
1601671 61 18113612396587285894
18186145 218 18113332037468823966
21033648 29 16878483714116073815
21033650 10 17988379138162849075
21304253 335 18341606019251966776
21503847 285 18263373503245365331
21524375 3 18188198922460316702
21665062 11 17676485038704255142
21864079 5 18341898528020681689
235170 7 16200153239648299101
23557571 272 16988840618217330915
2838139 119 17557695052671127800
312423 11 18408601487583751607
312425 83 17703240627310590612
338550 245 18262809449348692585
3472631 163 18131349679332599025
38570 142 18044970967210960532
46194498 28 15984244370532254147
474 4 18113335323461495179
57724786 102 17749403584590627268
5895379 119 17775010067671353680
6328613 192 18189617314836889084
633830 44 18334584533454400687

> <PUBCHEM_SHAPE_MULTIPOLES>
429.92
11.22
3.18
1.87
10.02
1.57
0.79
5.04
-1.7
1.75
-0.68
-0.42
0.37
-3.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
844.649

> <PUBCHEM_SHAPE_VOLUME>
257.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
