146152976
  -OEChem-06142410173D

 48 49  0     1  0  0  0  0  0999 V2000
    3.4100    1.1263    0.9828 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1731   -1.0889    1.0701 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1284    0.1932   -0.6178 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8276   -1.4561    0.3044 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2239    1.1183    2.0758 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7117    1.9830    1.3433 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5685    0.5450   -0.3149 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5091    1.6526   -1.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4336   -0.4703   -0.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1199    2.2859   -1.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0365    1.2290   -1.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9255   -0.1604   -0.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6119    0.6150    0.8535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0769   -0.2152    0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2859   -0.0764    0.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2485    0.4748    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5131    0.2035   -0.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8251   -1.3077    1.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9280   -2.3310   -0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2669   -1.0892    0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1775   -1.4616   -1.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9225   -1.7697   -1.9242 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7670    1.2439   -2.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2379    2.4398   -1.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5711   -1.0343   -1.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3771   -1.1892    0.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9214    2.8489   -0.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0891    3.0028   -2.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0597    1.7147   -1.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1610    0.7276   -2.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1955   -0.3167   -1.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7177    0.4608    0.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9157    0.0199    1.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4173   -1.1527    0.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5766    0.3209   -1.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1201    1.5488    0.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1095    1.7911    1.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9361    0.0797   -1.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2386    1.0014   -0.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6815   -0.7275    2.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8677   -2.2936    2.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9040   -0.8552    2.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9067   -1.9153    0.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8327   -3.3184    0.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9034   -2.4961   -1.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8404   -0.9686    0.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5590   -1.9069    0.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5832   -2.0427   -2.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 37  1  0  0  0  0
  2 14  2  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  4 12  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  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 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  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 17  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 20  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 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 21  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 22  3  0  0  0  0
 22 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152976

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
77
22
71
13
63
16
84
18
70
61
86
55
27
75
50
81
69
66
10
106
25
97
51
11
5
37
98
17
64
42
65
49
88
39
40
103
92
107
4
48
72
82
74
12
79
68
54
47
35
15
73
59
9
44
100
23
38
87
58
99
19
57
89
7
26
6
101
80
3
29
110
109
52
56
20
30
45
95
83
28
43
94
46
90
67
96
104
34
93
91
78
32
21
60
108
76
102
36
33
41
8
85
62
24
14
31
105
2
53

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.68
11 0.3
12 0.27
13 0.23
14 0.57
15 0.09
16 0.06
17 0.09
18 0.27
19 0.27
2 -0.57
20 0.2
21 -0.2
22 -0.18
3 -0.66
37 0.4
4 -0.81
48 0.18
5 -0.21
6 -0.21
7 0.28
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 2 acceptor
1 22 hydrophobe
1 4 cation
6 3 7 8 9 10 11 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>
08B61E1000000001

> <PUBCHEM_MMFF94_ENERGY>
44.8795

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10763959 59 16370443371507188743
10912923 1 18343032094143727113
12166972 35 18408886252289204473
12236239 1 18413107264679913151
12403259 415 15647061494865834617
12403260 363 18343024401999880697
12553582 1 17822006472625595690
12596602 18 17988921142003815178
12616971 3 18336842917806268353
12838862 33 17603862347983417598
13533116 47 18410853308449974696
13583140 156 16009319828478764993
13782708 43 16845574240518085495
13862211 1 17968093080380540170
13911852 28 17897159114275396898
13914758 101 18041272185179801637
14211702 104 18131077017270584447
14366163 111 10953745499793518766
146900 427 11239996746114121510
15183329 4 16805591552593628647
15188451 53 18202557380704200367
1577012 14 18411990160713436613
17349148 13 18409738356499100873
17844677 252 13335034827651117047
18222031 100 18040713654304427704
200 152 18334860545918103573
20028762 73 18411978048843008294
20567600 75 16081090359386616283
20681677 155 10737287944083842277
21033648 29 15502656061405653677
21315759 148 14117535263381682951
21521239 73 18114172086481428307
21728266 224 18131632275195248451
2215653 11 17022618667383518483
23081809 10 18341338855148477497
23402539 116 18272371927850356641
23559900 14 14923945660819032565
23569914 152 16449772959553532391
23590187 135 16917068889034397391
23590187 198 18411423873390902995
29717793 49 18334010601448600895
4015057 19 18114471157886280217
4340502 62 15985104102689198430
439807 62 18192710271343138039
465052 167 17896053082987186842
5283156 175 18342175575382144567
5326457 24 18413105048256047999
57724786 102 16661511595797528869
59755656 215 15936396828521500331
59755656 520 16950572069537788609
60123966 16 16805603732588163494
6328613 192 11530482220773040607
7495541 125 17132112467936715203
9555976 147 17344912910354763563
9971528 1 18186806885347686492

> <PUBCHEM_SHAPE_MULTIPOLES>
421.09
16.44
2.14
1.72
13.54
0.15
-0.21
-9.82
3.62
-2.02
0.46
1.9
0.22
-3.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
841.526

> <PUBCHEM_SHAPE_VOLUME>
247.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
