106729
 OpenBabel05082101313D

 31 30  0  0  0  0  0  0  0  0999 V2000
   -0.1941    0.7766   -1.6551 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6714    0.2451   -0.0816 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1110    1.9396    1.3824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1375   -0.3384    0.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2224    0.5563   -0.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9672   -0.1488   -0.9010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5671   -1.5634   -0.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4676   -0.7877    1.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2034    1.8887   -0.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0321    1.3929    0.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5031   -0.3492    0.9202 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1233   -1.5848    0.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9116   -2.0270   -0.8868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0331    0.2414    0.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9936    1.4168    0.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7801    0.9560   -1.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4116   -0.6325   -0.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2379   -0.9443   -1.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3454   -2.1160    0.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7409   -2.2600   -0.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9838   -1.2686   -1.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6297   -1.4690    1.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1880   -1.3148    2.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0955    0.0737    2.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8586    2.5084   -1.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6205    2.5298   -0.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2897    0.3553    1.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8963   -0.6101    1.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7849   -2.1487    1.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3999   -2.9359   -1.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2672   -1.5247   -1.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  2  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
106729

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.56
10 0.66
11 0.42
12 -0.29
13 -0.3
2 -0.43
29 0.15
3 -0.57
30 0.15
31 0.15
6 0.28
9 0.34

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 13 hydrophobe
1 3 acceptor
3 4 7 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
0001A0E90000003D

>  <PUBCHEM_MMFF94_ENERGY>
27.7532

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
12006461 19 18409448098335621999
12202030 40 18187910768813995100
12400797 292 16081668719951630174
13571099 52 11023823963752216065
15276787 5 16343421696238491758
17841504 4 18342736338400653353
18186145 218 12108079825043948566
19766037 51 17968107394973703130
20281407 28 18335699395284353238
20379382 53 18199737197724596300
20645477 70 18189045559783532799
20711983 138 18196085539103704546
20711985 344 17023728019124300421
20767249 145 16128659621754962698
20828058 19 18337667616035836695
20871998 22 18408317770380437028
20871999 31 17241042107150218255
21061003 4 18058999589246905354
22445834 79 18059007414408351903
230 275 14979694211825349353
23382010 3 13262982743977108380
449060 23 18113616768114692603
576247 118 18188501189431008498

>  <PUBCHEM_SHAPE_MULTIPOLES>
249.93
5.78
2.15
1.44
1.14
0.21
-0.22
-4.42
-0.61
-1.06
0.15
0.2
0.09
0.63

>  <PUBCHEM_SHAPE_SELFOVERLAP>
468.901

>  <PUBCHEM_SHAPE_VOLUME>
155.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
