146152598
  -OEChem-06142410143D

 42 44  0     0  0  0  0  0  0999 V2000
    4.4853   -0.8533    1.5546 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6538   -2.8089    0.1265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6620    0.8130    1.9137 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8721    1.0167    0.9751 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8035   -1.0682   -0.8886 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6441   -0.2166   -0.2544 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2164    0.4762   -1.3238 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7592    0.8880   -0.3364 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0298    0.1964    0.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8259   -1.2744    0.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1341    0.8253   -0.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1139   -1.6523   -0.7982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4966    0.6151    0.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6638   -1.7048   -0.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5656    1.2625   -0.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6114   -0.9568   -0.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7206   -1.0884    0.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9741    0.0198   -1.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9190    0.0279    0.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9413    0.8566    0.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0373    1.7523   -0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4422    1.7898   -0.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9821   -0.0245    1.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9726    1.1087   -1.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2457   -1.6584    1.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7912   -1.7917    0.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1452    0.4226   -1.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9477    1.9024   -0.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6790   -1.3108   -1.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0268   -2.7425   -0.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4870    1.0199    1.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7133   -0.4552    0.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7266   -0.1433   -1.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8905   -1.7267    1.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3912    0.4203   -2.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6178    2.6706   -0.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6261    2.0591    0.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2195    2.2576   -1.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7908   -0.2174    2.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4235    0.8228   -1.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4450    0.2085   -0.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7617    1.8113   -1.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 23  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  2  0  0  0  0
  3  9  1  0  0  0  0
  4  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  5 33  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 19  1  0  0  0  0
  7 18  2  0  0  0  0
  8 19  2  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 16  1  0  0  0  0
 15 22  3  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152598

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.08
10 0.09
11 0.09
12 0.3
13 0.2
14 0.72
15 -0.2
16 -0.09
17 -0.3
18 0.14
19 0.3
2 -0.57
20 0.05
21 0.18
22 -0.18
23 -0.11
3 -0.21
33 0.37
34 0.15
35 0.15
38 0.18
39 0.15
4 -0.21
5 -0.73
6 0.65
7 -0.71
8 -0.57
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 22 hydrophobe
1 24 hydrophobe
1 5 donor
1 7 acceptor
3 6 8 19 cation
5 1 8 19 20 23 rings
5 6 7 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
08B61C9600000001

> <PUBCHEM_MMFF94_ENERGY>
21.0059

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.595

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18040716961223686261
10299344 5 10519984885660131909
10429389 143 18187921743521716237
10533779 47 15647902497182273209
10674148 151 18411986889198193974
10753850 27 8574712398995451942
12236239 1 18334009519085434066
12592606 108 8141790687635886249
12596602 18 18259984903066691474
12838862 33 18270666615755194953
13668630 136 11167946857152680588
13673619 4 11963389652284531047
13685833 64 11458429029033736605
13941219 33 15719106963788989283
14347424 109 18040709226393736066
14931854 50 17346319263289132281
150020 25 15554437518798154549
15003188 100 15339111364600208808
15183329 4 15482681165018132422
15209294 21 18413106173500166262
15301273 46 17822297851184909054
15350500 55 18041275475040666573
15461852 350 18202280347024419591
1577012 14 18409724079875152758
200 152 11167950173157693866
20554085 129 18059278903665734291
20567600 254 18273496771374410483
21033648 29 16916777540081062242
21150785 3 12967127220532824972
21298829 104 18341618054220445433
21344244 181 10231755612951941404
21344244 246 12678918804992874348
21403212 168 18260541186909225987
21521239 73 12319740276178301932
21623969 137 15936405668017616658
221357 26 14908178642417428411
23198884 109 14620800401004944691
23559900 14 17774735207809260158
2838139 119 16845294934156766720
3103668 31 16341709924733960703
312425 54 16298389075935520377
3472631 163 18130787880013344069
351380 3 8430314628236929385
4098825 35 13757810178478154051
465052 167 9006758918590142233
5104073 3 17824250717607307146
5207 217 17275099531861288407
5283156 175 10015588302572770174
5283384 27 18261386716605899637
59755656 215 16773529811018766924
59755656 520 18343015605622080742
6328613 192 18341055237321170464
6371009 1 18411702071899059949
7226269 152 18273219715802964304

> <PUBCHEM_SHAPE_MULTIPOLES>
462
23.37
1.92
1.35
6.73
0.6
0.24
-17.85
0.67
0.96
-0.25
-0.54
-0.04
-0.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
952.693

> <PUBCHEM_SHAPE_VOLUME>
267.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
