53425775
 OpenBabel05082101323D

 33 32  0  0  0  0  0  0  0  0999 V2000
   -1.1466   -1.6526    0.6343 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1052    0.8573   -1.0354 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9225    1.6000    0.8912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5035   -0.5033    0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0696    0.9662    0.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2951    1.6108   -0.7814 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0506   -0.3126   -0.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8894   -0.7922   -1.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7010   -0.8077    1.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5436   -0.5301   -0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7666    0.7636    0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6698    0.4605    0.8527 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7574   -1.6599   -0.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5350    1.0729    1.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9749    1.5784    0.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8839    1.6437   -1.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0272    2.6462   -0.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2054    0.2711   -1.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0422   -0.7192   -1.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3058   -1.8014   -1.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6619   -0.0936   -1.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4640   -0.6175    2.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5589   -0.1760    0.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0322   -1.8492    0.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4152   -1.0976    0.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1593   -1.1249   -0.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4052    0.0137    1.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7630    0.4637    0.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3575    1.5083    0.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6483   -2.2767    0.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3433   -2.2175   -1.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8274   -1.5189   -0.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8038   -2.7924    0.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 33  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
53425775

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.41
10 0.06
11 0.66
2 -0.43
3 -0.57
33 0.18
4 0.23
6 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 3 acceptor
3 4 8 9 hydrophobe
3 7 12 13 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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>
032F366F00000073

>  <PUBCHEM_MMFF94_ENERGY>
38.8399

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10618630 7 18334301971713515067
11127187 94 17530682121791672207
11132069 177 18341606027578143810
12032990 46 18333740116913502754
12251169 10 17632019740478560673
12932764 1 17989487420319390004
13296908 3 18272928285281841812
15219456 202 18343297042460426264
16945 1 18408604798486091246
17841504 4 17988639730934889224
18186145 218 8070032185654427366
18511873 20 17917439709138308499
19107657 162 18334297577993743314
200 152 17631999915051960493
20201158 50 18411416224165061386
20281407 28 18408606963270953750
20281475 54 18411986896369376302
20645476 183 16008743623997720899
20653085 51 10881402006519408212
20671657 53 17240479234311289068
20711983 138 18261681462482642667
20711985 344 17896300464218226101
20871998 184 18411422774105940333
20871999 31 17822015276348183997
21061003 4 18060137617856704776
22485316 2 18273209790054311214
22721475 48 18408890658745860330
22959321 94 18040713701190619058
23557571 272 18042108908949183756
23559900 14 18336823079626374478

>  <PUBCHEM_SHAPE_MULTIPOLES>
259.64
6.66
1.76
1.12
3.15
0.01
-0.08
-2.47
0.52
-0.03
0.01
-0.45
-0.01
0.69

>  <PUBCHEM_SHAPE_SELFOVERLAP>
479.663

>  <PUBCHEM_SHAPE_VOLUME>
165.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
