6437473
 OpenBabel05082101313D

 32 32  0  0  0  0  0  0  0  0999 V2000
    0.0744    1.3153   -0.2619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9976   -2.2006   -0.4810 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2298   -0.8942    0.3650 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0447   -1.0895    0.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1823   -0.1250    0.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0262   -0.4407   -0.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8861    0.3634   -0.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3436    0.6659   -0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3227    1.3039   -0.9403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9107    0.1234    0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6199   -1.0258   -0.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4262    0.0989    0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5385    1.3158    0.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0140   -0.9817   -0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9326    1.3598    0.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6704    0.2112    0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4475   -1.9758    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5624   -1.4426    1.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9087   -0.6492    1.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8229    0.7316    1.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8378   -0.9209   -1.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7652    0.9557   -0.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2289   -0.4760   -1.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2437    1.0024   -1.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5209    1.1415    0.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6083    2.3409   -1.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    0.7940   -1.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9904    2.2216    0.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5949   -1.8730   -0.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4441    2.2875    0.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7559    0.2453    0.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0359   -2.0775   -0.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  0  0  0  0
  2 32  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  2  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  2  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6437473

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.43
10 0.09
11 0.08
12 0.63
13 -0.15
14 -0.15
15 -0.15
16 -0.15
2 -0.53
21 0.15
25 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.45
4 0.14
6 -0.29
8 -0.29
9 0.42

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 donor
1 3 acceptor
1 7 hydrophobe
6 10 11 13 14 15 16 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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>
4

>  <PUBCHEM_CONFORMER_ID>
00623A610000004B

>  <PUBCHEM_MMFF94_ENERGY>
40.5476

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18408320008011237259
10366900 7 16774076254795924762
10465860 250 17775001284457737617
10968037 39 18259988188842980524
11045977 3 17774715446363745560
11315181 36 18411702101594007408
11401426 45 18334856108383398020
12107183 9 17690561888574767552
12236239 1 18259703384765468592
12251169 10 18413388739503759892
12815109 37 18333730221862480796
13167823 11 18409448102814965322
13288520 33 18413672413218837517
13675066 3 18333734615049788729
13760787 5 17385446522787506780
14123238 8 18409729556332592296
14251764 18 18409453591988904449
15042514 8 18268995461497969383
15196674 1 18411137992025945678
15242433 33 18407761426387559646
15375358 24 17846500318167554238
17804303 29 18343021111748697424
17834072 33 18409731794237627732
17834072 8 18333444340133338765
1813 80 17385732348508228878
18186145 218 16515682290246604289
18522853 276 18411700980280372009
19489759 90 17561082488274789561
200 152 18411134748982349553
20279233 1 16845579724663483413
20281475 54 18335415743276071126
204376 136 14764342756286481108
20645477 56 18272653424454709209
20645477 70 15068894219238597064
21267235 1 18409738386848857771
22485316 2 18408321069163194682
2297311 6 17989216940538377068
23035841 295 18410014313228877982
23402539 116 18131062728214492533
23557571 272 17418104182632902192
23559900 14 18201150057212808720
23622692 118 17914886771808712455
300161 21 18408598158988936524
34797466 226 17560248032707855372
42 15 18410012134773104120
4214541 1 18413107259989605712
5104073 3 18339367473696827401
542803 24 18186522107582998288
559249 180 18334570201069185187
573450 72 18411132524199865979
67856867 119 18265897041487800380

>  <PUBCHEM_SHAPE_MULTIPOLES>
311.66
11.67
1.56
0.79
10.71
0.25
0
0.34
-1.17
-1.04
0.14
0.36
-0.06
-0.75

>  <PUBCHEM_SHAPE_SELFOVERLAP>
638.141

>  <PUBCHEM_SHAPE_VOLUME>
178.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
