20332432
 OpenBabel05082101323D

 40 40  0  0  1  0  0  0  0  0999 V2000
   -3.7937   -0.9399   -0.1940 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6741   -1.6768   -0.9075 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1375    1.1869   -0.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5858    1.6594    0.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9890   -0.3250    0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6308    0.7112   -0.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4648   -0.6773    0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0319   -1.1654    0.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7795    1.5370   -1.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2107    1.9876    0.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3789   -0.8801   -0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9358   -2.6438    0.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3633   -0.3799    1.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5975    0.3027    0.4185 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2901    1.1872    1.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6681    0.1160   -1.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7387    1.7334    1.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7525    2.6668   -0.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5480    0.6576   -1.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6363    1.0883   -0.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8706   -0.6793    1.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0715   -1.3787   -0.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2669    1.3031   -1.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3972    0.9824   -2.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9218    2.6060   -1.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3213    1.7049    1.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8210    2.0308    0.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5172    3.0443    0.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3120   -3.2184   -0.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9166   -2.9782    0.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5376   -2.8957    1.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6785   -1.2844    1.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8902    0.1871    1.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3021    0.9067   -0.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1362    1.7334    1.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6575    0.6014    2.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6025    1.9385    1.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4140   -0.4848   -1.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9767    0.5263   -2.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1895    0.9288   -0.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  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  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 12  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 34  1  6  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
20332432

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.46
11 0.49
12 0.14
13 0.06
14 0.23
16 0.23
2 -0.57
3 0.14
5 -0.12
7 0.14
8 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 15 hydrophobe
1 16 hydrophobe
1 2 acceptor
3 3 9 10 hydrophobe
6 3 4 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
8

>  <PUBCHEM_CONFORMER_ID>
01363F900000005A

>  <PUBCHEM_MMFF94_ENERGY>
44.4061

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18201719510089159171
10980938 120 18409168801033677770
11086676 242 18264497178538243760
11471102 20 18335136497033959294
12654215 9 18186516614045617596
13132413 78 18342464733232700856
13134695 92 18336540538838560477
13538477 17 18058441174505045031
13571099 22 18333168362303277477
14144814 61 18412549812020951707
14181834 199 18410299090191297342
14251717 144 18410290311262573050
14251745 187 17896303741246605141
14993402 34 18272371983537050070
15442244 35 18195812868609549283
15501101 241 18261397719663037724
15775835 57 18271538558266187033
16945 1 18261684704956234096
18186145 218 18114472188403877563
192875 21 18201990020019631217
200 152 18272645771128780351
20645477 70 18334289838705535283
21501502 16 18265899051205051008
22892500 29 18340758342615158916
231179 274 17676481774138823949
23388829 49 18269844128958367584
23402539 116 17346602975716891737
23402655 69 18410851066819840365
23419403 2 17692766520793909304
23557571 272 15626227897140069825
23598291 2 18200316490118113283
2748010 2 18120388802354463042
53655031 270 18340215098446127096
63268167 104 18409449202020514705

>  <PUBCHEM_SHAPE_MULTIPOLES>
327.25
7
2.21
1.22
5.54
0.47
-0.16
0.06
-0.99
-1.36
0.16
0.94
-0.39
-0.71

>  <PUBCHEM_SHAPE_SELFOVERLAP>
635.185

>  <PUBCHEM_SHAPE_VOLUME>
202.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
