146152646
  -OEChem-06142410153D

 50 51  0     1  0  0  0  0  0999 V2000
    0.0378   -1.1479   -2.0833 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6735    0.1036    0.8725 N   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2767    0.4246   -0.9874 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6197   -1.5078    1.3867 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7873   -0.5840    1.3931 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256   -0.1044    0.3652 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7731   -0.7956    0.1374 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7686    1.3737    0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2535    1.4859    0.5761 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3237   -0.5605   -0.5808 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7847   -2.2260    0.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0299    2.2255   -0.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0876   -0.1769    0.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0215    0.1902   -0.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7878   -0.5116    0.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1016   -0.2694   -1.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3689   -0.8795   -1.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5040    0.1888   -1.7132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8914    0.4815    0.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2679   -0.1570    0.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3454    0.8240    0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2288    1.6229    0.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0976   -0.2704    1.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0220   -0.8007   -0.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5984    1.7001   -0.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1467    1.9947    0.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3422    2.0684    1.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6336   -0.4185   -1.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1480   -1.6356   -0.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5731   -2.2572    1.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0330   -2.8392    0.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7549   -2.7048    0.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0182    1.6734   -1.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0729    2.3890   -0.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5863    3.2106   -0.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3476   -1.1600    1.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3848   -0.1575   -0.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6998    0.5463    1.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1543    1.2663   -0.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6997    0.0395    0.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8163   -1.8283   -1.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2539   -1.0555   -1.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0314    1.1460   -1.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2572   -0.1181   -2.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7597    1.3056   -0.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8475    0.9444    1.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2896    1.1300   -0.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4013   -0.9819    1.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3440   -0.5934   -0.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0123    2.3317    0.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3 16  1  0  0  0  0
  3 18  1  0  0  0  0
  3 47  1  0  0  0  0
  4  5  2  0  0  0  0
  4 15  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 23  1  0  0  0  0
  7 11  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 12  1  0  0  0  0
  9 27  1  0  0  0  0
 10 14  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  1  0  0  0  0
 17 18  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 20  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 21  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 22  3  0  0  0  0
 22 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152646

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
94
125
24
50
58
44
89
64
92
4
109
115
123
55
42
104
116
73
22
87
97
96
121
85
41
6
35
16
112
91
119
8
32
25
48
79
101
20
118
75
38
43
61
82
36
93
33
10
69
28
111
31
74
29
59
76
90
21
37
70
9
26
77
68
45
72
78
95
71
120
102
2
39
18
46
49
63
57
15
86
30
103
110
54
40
108
67
106
83
27
84
13
88
60
80
17
105
81
62
51
124
122
56
34
53
65
107
98
23
5
99
3
19
7
11
14
66
52
12
47
117
100
114
113

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.57
13 0.27
14 0.06
15 0.23
16 0.57
17 0.09
18 0.3
19 0.09
2 -0.81
20 0.2
21 -0.2
22 -0.18
3 -0.73
4 -0.21
47 0.37
5 -0.21
50 0.18
7 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 cation
1 22 hydrophobe
1 3 donor
5 2 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
08B61CC600000001

> <PUBCHEM_MMFF94_ENERGY>
28.0649

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18273498979346108469
10591671 39 15626223537785155047
10670039 82 15697455376799444904
10753850 27 13117997812102104605
11370993 144 18334294249452111138
11646440 116 16370729223219272397
12236239 1 17775279504360765158
125118 31 18272375235381635913
12516196 113 17676486176475008293
12596602 18 18272089443630366506
13673619 4 11602825714078377391
13685833 64 14129061421883960741
14341114 176 17967531276951258900
14347424 109 18409164385891628808
14350574 20 11241973694207170415
14617045 38 16515402949984665595
14931854 50 14692577589655437323
15003188 100 12103840168400194162
15183329 4 17560804316771618873
15348495 7 18114463465151141688
16994733 274 16916516835893106907
17134984 74 9223228546683508092
17844677 252 18187361026476125900
20281389 69 17275102821278781552
20554085 129 15913036586987068999
20767249 213 17060619997495978511
21130935 74 18260551125975544547
21150785 3 9655574115057667748
21267235 1 14490474166482714007
22122407 14 18202012061502229377
22224240 67 18186800288346576099
23559900 14 16733545051770723340
2767999 5 16630527332250839185
312425 54 18113337526800902075
3383291 50 15936416650243880761
34797466 226 16660652847525666630
351380 3 14562528487723913907
4073 2 17968663829588409114
5104073 3 17968642823446695864
5207 217 15410891852228656663
59755656 520 17632286887486863103

> <PUBCHEM_SHAPE_MULTIPOLES>
426.96
22.31
1.69
1.37
15.74
0.22
0.45
8.37
-8.08
-1.85
-0.18
0.72
-0.33
-0.74

> <PUBCHEM_SHAPE_SELFOVERLAP>
846.014

> <PUBCHEM_SHAPE_VOLUME>
256

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
