7009623
  -OEChem-12282219003D

 35 34  0     1  0  0  0  0  0999 V2000
   -1.3173   -0.6659    2.0078 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7809    3.0471    0.5594 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3152    2.5555   -1.1022 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2786   -1.6122   -1.5914 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2535   -1.6073    0.6773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4408    0.2570    0.0694 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2455   -1.9844    0.7595 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2902   -0.0850   -0.8445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4243   -1.1292   -0.1006 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6695    0.9431    0.6884 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9241    0.0672    0.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3533   -0.5000    0.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2954   -0.7490   -1.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0203    0.8932    0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5248   -0.3984   -0.5417 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8876    2.2375   -0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7528   -1.2692   -0.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6254    0.5202   -1.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9142   -1.7664   -0.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3538    1.2222    1.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6895   -0.8189    1.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6972    0.6141    1.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5167    0.2926   -0.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0532   -1.3198   -1.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8163    0.0049   -2.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7873   -1.4297   -2.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5443    1.6558   -0.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7666    0.3873    0.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3210    1.4147    0.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8119    0.4744   -1.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7801   -0.9766   -1.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6638   -1.4354    1.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6586   -2.6857    1.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9093    3.8918    0.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0853   -2.1619   -1.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 16  1  0  0  0  0
  2 34  1  0  0  0  0
  3 16  2  0  0  0  0
  4 17  1  0  0  0  0
  4 35  1  0  0  0  0
  5 17  2  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 10 20  1  0  0  0  0
 11 15  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 17  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7009623

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.57
10 0.36
12 0.57
15 0.06
16 0.66
17 0.66
2 -0.65
23 0.37
3 -0.57
32 0.36
33 0.36
34 0.5
35 0.5
4 -0.65
5 -0.57
6 -0.73
7 -0.99
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 cation
1 7 donor
3 2 3 16 anion
3 4 5 17 anion
3 8 13 14 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
2

> <PUBCHEM_CONFORMER_ID>
006AF55700000001

> <PUBCHEM_MMFF94_ENERGY>
21.9893

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.939

> <PUBCHEM_SHAPE_FINGERPRINT>
10610426 29 17632006468897779970
10922049 32 8502367850077433808
116883 192 18340201895405896868
12363563 72 18340494382973906774
12553582 1 18338532837071320802
13583140 156 14907601360305910858
15848700 24 18340758269922019918
17041 50 18261106391841452485
17834072 14 18273209794407385274
18186145 218 18040707108943138673
18222031 100 17989205932790301462
20361792 2 18341060652826037618
20645477 70 18268985548058952343
20671657 53 18410856568356370346
20871999 31 18188211996498456444
21069387 34 18060414742237234119
21401589 2 11820149736057995214
22079108 93 11170209643608396583
22620623 9 18126289636279056020
23402539 116 18337384920845243758
23500284 214 10954040181805292270
23532345 88 18198336462649142087
23557571 272 18200029522321154356
2748010 2 17896598586445555737
314173 85 18272376317712972106
5161694 15 18113332042058846015
6049 1 17751088109550413587
7364860 26 18197498630599577192
74978 22 18335418015007893795
7615 1 17274556419808036817
81228 2 18120667829263365520
9709674 26 18118679057505022107
9882013 296 11743832560426705751

> <PUBCHEM_SHAPE_MULTIPOLES>
310.54
8.27
2.49
1.41
0.2
1.89
-0.06
-5.15
-2.8
1.7
-0.21
-0.49
-0.4
0.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
600.467

> <PUBCHEM_SHAPE_VOLUME>
187.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$