6050
 OpenBabel05082101303D

 47 46  0  0  0  0  0  0  0  0999 V2000
   -0.3576   -1.1851    0.0853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9364    1.0008    0.7478 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0792    0.1600   -0.1917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3231   -2.8972    1.6315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0902    3.2446    0.2337 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2527   -0.4494    0.2849 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0789   -0.2661    1.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5088    1.1007    0.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6030   -0.2313    1.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9789   -3.3144   -0.6731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5187   -2.4780    0.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1565   -4.7823   -0.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0905    1.8850    0.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7830    1.2888   -1.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8584    2.8160   -0.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1186    1.9644   -1.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6040    2.1592    0.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4401    0.2314   -0.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6505   -5.6070   -1.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3763    2.6863   -1.8801 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0942    2.6737    0.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2969   -0.5682    2.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1843    1.4323   -0.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2007    1.8378    1.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9930   -1.2301    1.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9677    0.4743    1.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2323   -3.2272   -1.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9313   -2.9056   -1.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2049   -5.1932    0.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8707   -4.8714    0.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2702    0.8469    0.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4425    2.0065    1.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9920    2.0478   -1.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8147    0.8074   -2.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7477    3.8569   -0.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9258    2.5728   -0.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3372    2.6925   -1.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9293    1.2266   -1.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6192   -5.2420   -1.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9407   -5.5663   -2.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7694   -6.6545   -1.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3476    3.0338   -2.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4349    1.6481   -2.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0081    3.2912   -2.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2800    3.4043    0.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9755    1.9756    1.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0354    3.2116    0.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  0  0  0  0
  3  9  1  0  0  0  0
  3 18  1  0  0  0  0
  4 11  2  0  0  0  0
  5 17  2  0  0  0  0
  6 18  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 12 19  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 20  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 21  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6050

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.43
10 0.06
11 0.66
13 0.06
14 0.06
17 0.66
18 0.66
2 -0.43
3 -0.43
4 -0.57
5 -0.57
6 -0.57
7 0.28
8 0.28
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 19 hydrophobe
1 20 hydrophobe
1 21 hydrophobe
1 4 acceptor
1 5 acceptor
1 6 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <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>
000017A200000095

>  <PUBCHEM_MMFF94_ENERGY>
18.7418

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.448

>  <PUBCHEM_SHAPE_FINGERPRINT>
11045515 52 17763749088680999698
11069576 57 17622417486764284501
12788726 201 18191017017954037418
12969540 114 18335415746901937749
13590594 115 17761219108790293091
13899415 180 17478321402091713054
14251757 5 18195240246864836695
14556957 393 17540273350810334588
15878777 1 8459656676229596339
17539 30 18124597740996757015
17980427 26 16908677252555187107
1813 80 17264437786276115118
20645477 70 17832700172366940505
21304303 282 18190724505106210142
21524375 3 18189059711410551456
23559900 14 17903915557239978969
23598288 3 18262521510788865922
23929065 36 18052800731784461288
3057174 1 18266747891498739759
3060560 45 18119533133099742742
376196 1 17896600587790020321
53917941 68 18336818788273934132
5969126 39 17839460338862784220
60123966 16 17394715187083539717
633830 44 17914072909670906945
81539 233 18118686522031218233

>  <PUBCHEM_SHAPE_MULTIPOLES>
396.95
9.65
7.02
1.4
9.14
11.38
0.3
-13.6
3.69
-9.47
2.75
-0.4
0.13
-0.48

>  <PUBCHEM_SHAPE_SELFOVERLAP>
757.092

>  <PUBCHEM_SHAPE_VOLUME>
242.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
