66747647
  -OEChem-04262401483D

 65 67  0     1  0  0  0  0  0999 V2000
   -1.1593   -0.3344   -3.2820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8774    1.7693   -2.8419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7556    3.3094    1.3139 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1222   -1.7619    4.0869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4680   -0.0287   -1.4868 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2561    1.0967    0.8308 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5634    1.5957   -0.7503 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5601   -2.6804   -0.6057 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5537   -0.5171   -0.6645 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5573   -0.1528   -1.9532 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7681    0.1993   -0.5507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2804    0.6862   -0.5199 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6114    0.6064    0.8610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3769    0.2916   -1.9626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8666   -1.2636   -0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6233    1.0582    0.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8482    0.5802   -2.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9383    2.4275    1.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5022    2.7782    0.9701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3519    2.0265    0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0051    3.8597    1.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7044    2.3563    0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3577    4.1893    1.6053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2073    3.4378    0.7934 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5579    0.2428   -1.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7914   -2.7113    0.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5043   -3.2279    0.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5789   -1.8070   -1.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3381   -2.2188    1.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2534   -3.2518    1.7372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5892   -2.2429    2.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1148   -3.7625   -0.6939 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5469   -2.3365   -1.8880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7065   -2.7595    2.9223 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5209   -1.4540   -2.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2830    1.7438   -0.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1663    1.1823    1.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5459   -0.4282    1.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4359    0.0089   -1.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3070    1.3137   -2.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8661   -0.3725   -2.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2693   -1.9380   -0.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9037   -1.6174   -0.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5419   -1.3825    0.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6849    0.7958    0.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5284    2.1233    0.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3406    0.9172    1.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3364   -1.0279   -1.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5268    0.4087    0.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7057    0.0780   -4.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9431    1.2395   -0.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3598    4.4544    2.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7496    5.0305    2.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2594    3.7044    0.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4121    2.0790   -1.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2678   -3.3398   -1.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3514   -1.8251    1.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2647   -3.6496    1.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0408   -3.0330   -1.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6184   -4.6914   -0.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1800   -3.9833   -0.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5557   -3.3744   -2.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2952   -2.7800    3.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3235   -1.7786   -2.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0233   -1.4414    3.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 50  1  0  0  0  0
  2 17  2  0  0  0  0
  3 18  2  0  0  0  0
  4 31  1  0  0  0  0
  4 65  1  0  0  0  0
  5 12  1  0  0  0  0
  5 17  1  0  0  0  0
  5 48  1  0  0  0  0
  6 13  1  0  0  0  0
  6 18  1  0  0  0  0
  6 49  1  0  0  0  0
  7 22  1  0  0  0  0
  7 25  1  0  0  0  0
  7 55  1  0  0  0  0
  8 26  1  0  0  0  0
  8 28  1  0  0  0  0
  8 56  1  0  0  0  0
  9 25  1  0  0  0  0
  9 28  2  0  0  0  0
 10 25  2  0  0  0  0
 10 35  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 51  1  0  0  0  0
 21 23  2  0  0  0  0
 21 52  1  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 23 53  1  0  0  0  0
 24 54  1  0  0  0  0
 26 27  2  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 32  1  0  0  0  0
 28 33  1  0  0  0  0
 29 31  2  0  0  0  0
 29 57  1  0  0  0  0
 30 34  2  0  0  0  0
 30 58  1  0  0  0  0
 31 34  1  0  0  0  0
 32 59  1  0  0  0  0
 32 60  1  0  0  0  0
 32 61  1  0  0  0  0
 33 35  2  0  0  0  0
 33 62  1  0  0  0  0
 34 63  1  0  0  0  0
 35 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66747647

> <PUBCHEM_CONFORMER_RMSD>
1.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
17
101
33
28
89
142
154
26
128
125
159
29
172
164
35
79
126
108
15
49
149
134
150
143
115
96
72
98
11
95
169
27
146
110
10
88
155
140
122
111
1
165
156
167
160
8
30
80
148
113
25
13
120
73
53
62
90
94
76
64
48
24
82
34
151
161
56
139
14
171
136
43
54
147
133
170
135
4
174
152
163
104
114
168
162
144
132
158
52
121
127
75
42
22
81
84
39
179
97
123
66
107
37
129
109
3
138
177
93
92
67
137
131
41
44
119
50
141
118
20
12
77
91
36
55
175
21
78
6
173
99
105
116
100
69
18
19
38
124
68
153
5
58
157
103
60
7
176
59
23
83
63
57
47
71
87
65
45
74
40
102
130
86
32
61
51
117
85
112
31
145
178
106
70
9
166
16
46

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
46
1 -0.65
10 -0.62
12 0.3
13 0.3
17 0.78
18 0.54
19 0.09
2 -0.57
20 -0.15
21 -0.15
22 0.1
23 -0.15
24 -0.15
25 0.72
26 0.1
27 -0.14
28 0.41
29 -0.15
3 -0.57
30 -0.15
31 0.08
32 0.14
33 -0.15
34 -0.15
35 0.16
4 -0.53
48 0.37
49 0.37
5 -0.73
50 0.5
51 0.15
52 0.15
53 0.15
54 0.15
55 0.4
56 0.4
57 0.15
58 0.15
6 -0.73
62 0.15
63 0.15
64 0.15
65 0.45
7 -0.6
8 -0.6
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
1 6 donor
1 7 donor
1 8 donor
3 1 2 17 anion
4 11 14 15 16 hydrophobe
4 7 9 10 25 cation
6 19 20 21 22 23 24 rings
6 26 27 29 30 31 34 rings
6 9 10 25 28 33 35 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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>
224

> <PUBCHEM_CONFORMER_ID>
03FA7CFF00000002

> <PUBCHEM_MMFF94_ENERGY>
111.0983

> <PUBCHEM_FEATURE_SELFOVERLAP>
65.974

> <PUBCHEM_SHAPE_FINGERPRINT>
10032420 55 18264499390410081908
11007060 377 17170986668675517502
12156800 1 14749641444188633206
14114206 34 18120391860366332028
14279260 333 17979933609769196718
14856354 85 14798717479790778387
16993438 75 17189237830845055984
19026451 147 18267288851182779139
20600515 1 16381099575947104075
20764821 26 17911249626294088112
20775438 99 17915439796077219935
21857420 4 17183016326014316989
3493558 16 15247077122029433342
437795 51 18336001817533959211
44802255 64 16011890409772344830
5080951 261 17041151163857300720
6376802 137 17630899209892683960
86090 222 18187368791750318003

> <PUBCHEM_SHAPE_MULTIPOLES>
666.92
8.56
5.63
3.32
6.74
1.31
-0.66
1.97
5.83
-3.47
-3.61
-0.46
-1.8
2.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
1413.274

> <PUBCHEM_SHAPE_VOLUME>
369.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$