5472296
 OpenBabel05082101313D

 43 44  0  0  1  0  0  0  0  0999 V2000
   -3.4086    0.7521    0.7038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6485   -1.7301   -1.1700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4949   -1.8261    0.9773 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5481    0.4978   -0.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4552    0.9834    0.1699 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3946    1.3247   -0.0983 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5405   -1.0476   -0.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9906    0.0129   -0.4511 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5079    0.2209    1.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0543    0.9197   -0.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7414   -1.7109    0.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9749    1.3493    0.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9424    0.9991   -0.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    1.0672   -2.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0858   -0.9896    1.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8147    2.5377   -0.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3690   -1.2728   -0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8975    0.8946    2.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851   -2.9824   -0.9704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6768    2.0421    0.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3137   -1.4075   -1.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5846   -1.3895   -1.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6835   -0.0209   -1.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1425    0.4721   -1.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8377    1.8682    1.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8143   -1.7837    0.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3624   -2.7386    0.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289    0.6241   -1.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9871    2.0943   -0.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1973    0.6848    0.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1691    0.8680   -2.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4422    0.6198   -2.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1647    2.1532   -2.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1094   -1.4921    2.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2362    2.6682   -1.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8730    2.5017   -1.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6768    3.4330   -0.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9736    1.9848    2.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4393    0.6087    3.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1420    0.5907    2.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3861   -3.1957   -1.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7224   -3.7803   -0.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3196   -2.9292   -0.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2 17  1  0  0  0  0
  2 19  1  0  0  0  0
  3 17  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 20  1  1  0  0  0
  6  8  1  0  0  0  0
  6 12  1  1  0  0  0
  6 16  1  0  0  0  0
  7 11  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 17  1  0  0  0  0
  8 23  1  6  0  0  0
  9 15  2  0  0  0  0
  9 18  1  0  0  0  0
 10 12  2  0  0  0  0
 10 24  1  0  0  0  0
 11 15  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 25  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5472296

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
14
50
137
83
57
131
94
123
3
142
164
153
4
180
152
26
173
178
52
1
140
102
126
103
60
74
81
154
82
132
41
79
6
139
87
66
171
19
69
59
177
67
167
176
61
144
147
146
111
110
134
115
54
84
47
51
158
98
156
151
114
25
141
116
166
120
77
28
35
55
30
32
155
165
135
148
31
157
75
70
42
161
150
86
100
101
20
39
48
37
138
15
106
73
80
118
174
159
40
11
160
130
5
56
90
113
127
92
64
22
163
95
136
172
181
99
63
62
89
162
71
36
45
104
34
53
117
49
105
21
29
10
179
97
38
8
76
13
175
125
108
65
23
168
17
33
58
12
44
107
143
24
145
133
112
18
46
91
78
96
85
121
124
129
2
149
169
109
43
16
119
68
93
170
122
27
72
9
88
7
128

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.3
10 -0.29
11 0.14
12 -0.19
15 -0.29
16 0.09
17 0.72
18 0.14
19 0.28
2 -0.43
23 0.1
24 0.15
25 0.15
3 -0.57
34 0.15
5 0.28
6 0.09
8 0.05
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 3 acceptor
3 4 13 14 hydrophobe
6 4 5 7 9 11 15 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0053802800000089

>  <PUBCHEM_MMFF94_ENERGY>
45.2186

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.302

>  <PUBCHEM_SHAPE_FINGERPRINT>
11370993 70 18267580221779600700
11471102 22 15841256065873893288
121448 382 16589427703584799696
12500047 106 18341037536969438572
12553582 1 18049152573578317379
128993 33 18409733975600719263
14115302 16 18268988687669249416
14251745 187 17840303655522639722
15375462 175 18342748403111240389
16752209 62 18339065056649361543
16945 1 18198355141672791996
17093844 170 16748733331872082476
17492 54 16604623155959634093
20442098 301 18410289237441355023
20600515 1 17631445679555638488
20645476 183 17895194359799365019
232386 152 18340473504963554290
23402539 116 17676487268225162428
23419403 2 16841922912899864968
23526113 38 17417539020559982604
23559900 14 17988362564823089782
23598291 2 17822564989296827028
34934 24 17967811630588382788
465052 167 18115042857104308329
474 4 17096099094325165980
576247 118 16701483232786183544
7832392 63 17968661510422126348
81228 2 18055336184202247495
90525 40 18262238803082343717

>  <PUBCHEM_SHAPE_MULTIPOLES>
373.4
5.87
2.56
1.88
0.59
1.26
0.65
-0.84
-0.89
1.51
-0.72
-1.22
-0.28
-0.4

>  <PUBCHEM_SHAPE_SELFOVERLAP>
762.781

>  <PUBCHEM_SHAPE_VOLUME>
217.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
