132391327
  -OEChem-06142410133D

 47 48  0     1  0  0  0  0  0999 V2000
   -1.5700    0.2285   -2.4370 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4188   -1.6545    1.8377 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5985    3.3690    0.0915 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3034    1.5791   -1.4539 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3352    2.3691   -0.4939 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7689    1.3627    1.2521 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2078    0.2171    0.3542 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4629    1.2154   -0.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9861    1.4264   -0.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9287    0.1137    0.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4219    2.2061    0.7379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8025    0.5546    0.0980 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2113    1.2940    1.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8386   -1.2529   -0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0807    2.4023    0.6438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0135   -0.6838   -0.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8153   -0.3605   -0.8419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9428    1.4037    0.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4355   -0.7734   -1.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8675   -1.7316    0.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648   -2.3314    0.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7115   -1.9109   -1.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1435   -2.8692    0.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5653   -2.9587   -1.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6117   -3.2150    1.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7535    1.9669   -1.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4723    0.4622   -0.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9670    0.2925    0.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3414    0.1058    1.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8809    3.2010    0.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6651    1.7105    1.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7529    1.2631   -0.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5893    2.3203    1.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4482    0.7836    2.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4622   -1.2613   -1.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8115   -1.4455   -0.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2454    0.6028    1.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3845   -1.3324   -1.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7398    0.3037   -1.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8800   -0.5588   -0.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6668    1.7174    1.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0159    1.1840    0.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8210    2.2481    0.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2607   -1.9799   -2.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0294   -3.6845    0.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006   -3.8438   -1.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9194   -3.9988    2.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 15  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  6 37  1  0  0  0  0
  7 12  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  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 15  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 21  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 25  3  0  0  0  0
 22 24  2  0  0  0  0
 22 44  1  0  0  0  0
 23 24  1  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132391327

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
92
22
61
100
3
142
7
148
10
103
35
137
58
74
41
69
80
54
134
68
12
105
81
119
87
37
130
104
18
135
34
39
78
128
79
42
15
48
50
59
40
11
66
121
33
55
117
49
146
109
75
97
38
126
51
63
53
95
143
125
108
4
60
25
107
44
93
114
76
6
13
102
147
118
21
98
70
83
132
116
52
124
122
23
113
46
145
73
84
26
57
149
127
123
120
9
64
45
72
5
140
136
138
30
115
111
129
71
77
131
139
110
47
31
28
90
82
1
32
144
20
133
29
99
16
141
27
101
85
67
94
8
112
106
24
89
56
96
86
19
36
65
62
17
14
91
43
88

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.19
10 0.09
11 0.06
12 0.41
13 0.3
14 0.2
15 0.57
16 -0.14
17 0.27
18 0.27
19 0.19
2 -0.19
20 0.19
21 -0.2
22 -0.15
23 -0.15
24 -0.15
25 -0.18
3 -0.57
37 0.37
4 -0.21
44 0.15
45 0.15
46 0.15
47 0.18
5 -0.21
6 -0.73
7 -0.81
8 0.23
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 25 hydrophobe
1 3 acceptor
1 6 donor
1 7 cation
6 16 19 20 22 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
2

> <PUBCHEM_CONFORMER_ID>
07E4219F00000002

> <PUBCHEM_MMFF94_ENERGY>
45.3357

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10759866 29 18334869346079343956
11112241 14 14710638248925791022
11135926 11 18334571387282031780
12422481 6 17841167566724772881
12553582 1 18271241724739795684
12633257 1 18335990752859947490
12788726 201 17917725577672086016
15403338 16 17824257099016897746
19930381 70 18340769234794899583
21315764 21 17898537996092032118
23419403 2 17826793630024707983
23559900 14 18270400624278323248
23728640 28 17917432081049680191
34934 24 18341334504309969320
3680242 22 18267875994713054235
6138700 20 18272376325943996343

> <PUBCHEM_SHAPE_MULTIPOLES>
474.15
9.6
3.96
1.64
4.27
0.55
0.43
0.6
-1.48
2.74
-0.53
-0.2
0.56
-2.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
971.081

> <PUBCHEM_SHAPE_VOLUME>
273.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
