21773712
 OpenBabel05082101323D

 33 33  0  0  1  0  0  0  0  0999 V2000
   -0.0994   -0.1634   -0.8979 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5115    2.3229    0.7382 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4803    1.8951    0.6165 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0989    0.6403    0.4191 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3846    0.9215   -0.9069 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5636    0.6677    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6379    0.0713   -1.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1491   -0.7274   -0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1197   -0.5637    0.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6005   -0.5965   -0.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0816   -1.6382    0.9589 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4132   -1.3449    0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0688   -1.4848    0.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9739    0.0715    1.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2920    1.5959   -1.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1576    1.1478    0.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6939    1.2875   -0.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5033   -0.6937   -1.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4436    0.7207   -1.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6139   -1.2199   -1.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025    0.1948    0.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2266   -0.1340    0.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0249   -1.5784   -0.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6648    0.0183   -1.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5506   -1.1673    1.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0495   -1.8902    1.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6018   -2.5835    0.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2518   -2.1711   -0.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7994   -1.7657    0.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1896   -0.6940   -0.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6685   -2.1995    0.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2597   -0.9467    1.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5299   -2.0848    1.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  1  0  0  0
  5  7  1  0  0  0  0
  5 15  1  6  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 20  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
21773712

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.46
2 -0.23
3 -0.23
4 0.46
5 0.46

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 8 10 11 hydrophobe
3 9 12 13 hydrophobe
5 1 2 3 4 5 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
014C3D900000002F

>  <PUBCHEM_MMFF94_ENERGY>
28.038

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18341617027216203225
10726558 24 11458425717355754968
11543360 7 16951138385711653150
11769659 78 18334012782980705196
11806522 49 18408041810532156944
124424 183 18411697677977957821
12932764 1 18268436900567815589
13296908 3 18264773327892657027
13571099 22 18260266382227326173
13705890 14 17458631154481905164
14115302 16 18113905969684912343
14251717 144 18113053826893981482
14252887 29 17918279744643700694
14350558 41 18187086165094656614
15375462 189 18335710411780437819
15757776 16 17749388122956216234
177051 138 18413670201410978390
17834072 14 18411409622615659424
1798214 20 18261386737120685327
18186145 218 12973888147301476399
200 152 18335136475237531903
20201158 50 18260548913623930667
20281475 54 18264215862712667041
20369508 70 18341321297364291501
20645477 70 18271804687493287965
20671657 53 18410857659251904069
20711985 327 17561083626715462009
20871998 22 17917439683168239532
21119208 17 17167860859478754247
21501925 9 18131347531252741661
232386 152 18412832364923657860
23402539 116 18131062693321718455
23532345 42 17917705799510671904
23557571 272 17988082167049623072
23559900 14 18261107521243979388
3086196 2 18200591380783358808
4990 188 14923944544143359681
5493415 88 18338519745752091387
5902787 121 18271246122511655903
76465 3 18272361018986768487
81228 2 17914074013720134193
81539 233 18051968418224630256
9882013 296 16773792619075955186

>  <PUBCHEM_SHAPE_MULTIPOLES>
279.08
7.54
2.13
1.12
2.22
0.91
0.06
-4.83
0.54
-0.36
-0.76
-0.04
-0.06
-0.12

>  <PUBCHEM_SHAPE_SELFOVERLAP>
494.8

>  <PUBCHEM_SHAPE_VOLUME>
182.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
