440041
  -OEChem-06042102413D

 34 34  0     1  0  0  0  0  0999 V2000
    0.3745   -0.4150   -1.0812 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6239   -1.0002   -0.6239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1731    2.3085    0.6489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9348    0.8998   -0.9169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9644   -1.9577    1.0564 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0679    1.4051   -0.9425 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9354    1.0630    1.2945 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3777   -1.5361    1.0464 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1562    0.3277   -0.3280 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1368    0.8977    0.6838 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4368    0.2514    0.2491 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9638   -1.1487   -0.1138 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7290    0.2647    0.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9231   -0.3425   -0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1275   -0.8572   -0.9450 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4768   -0.7948   -0.2149 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8359    0.6343    0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1905    0.9129   -1.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8829    0.5803    1.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2067    0.2907    1.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5761   -1.6335   -0.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6734   -0.3898    1.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3798    1.2634    0.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2856    2.6327    0.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7294    0.4162   -1.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0909    0.6985    0.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7933   -0.9350    0.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2094   -0.2836   -1.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9412   -1.8988   -1.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8211   -1.3985    1.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2794   -1.2187   -0.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2917   -1.5648    1.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1275   -2.5051    0.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3095    2.3238   -0.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3 10  1  0  0  0  0
  3 24  1  0  0  0  0
  4 11  1  0  0  0  0
  4 25  1  0  0  0  0
  5 12  1  0  0  0  0
  5 30  1  0  0  0  0
  6 17  1  0  0  0  0
  6 34  1  0  0  0  0
  7 17  2  0  0  0  0
  8 16  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
440041

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.46
10 0.28
11 0.28
12 0.56
13 0.23
14 0.23
16 0.33
17 0.66
2 -0.56
24 0.4
25 0.4
3 -0.68
30 0.4
32 0.36
33 0.36
34 0.5
4 -0.68
5 -0.68
6 -0.65
7 -0.57
8 -0.99
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
1 8 cation
1 8 donor
3 6 7 17 anion
4 1 13 14 15 hydrophobe
5 2 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0006B6E900000003

> <PUBCHEM_MMFF94_ENERGY>
32.3555

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.158

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18335420136827434501
10680689 15 17704075092348433471
10912923 1 18333734606844742098
12107183 9 17689153409731586314
12596602 18 18040715900398270050
13167823 11 18335701620257156866
13237642 15 18343022224419494802
13533116 47 18188487961280494458
14123238 8 18131351912208775148
15239154 128 18060700593885891408
15375358 24 18059859432767057287
15788980 27 16805324383562286582
15880784 105 18039872540736221458
17834072 33 18334860553922423940
17844677 252 17917721179762146112
200 152 15502375638421448551
20369508 70 12468639448158215462
204376 136 16845574214199636407
20645477 70 16199596770990451846
21652331 79 17989484130469750656
22485316 2 18113336401223843582
22646028 1 14851607687047512414
23402539 116 14779260925904923471
23559900 14 18340217293216905982
300161 21 18260543415965311630
34797466 226 16702024213966288940
4214541 1 18341615875753595692
4990 188 8790886281148397316
5104073 3 18341616979845054122
522135 26 11743841361653179606
542803 24 18412830179191408068
573450 72 18335417924507729371
77779 3 18342742888368074542
90127 26 17917722257640688518
960060 61 10519706726603889360
9971528 1 17313107432514420318

> <PUBCHEM_SHAPE_MULTIPOLES>
313.5
13.62
1.65
1.08
7.33
0.24
0.04
1.51
1.48
-0.63
0.35
0.43
-0.08
0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
608.85

> <PUBCHEM_SHAPE_VOLUME>
190.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
