6436719
 OpenBabel05082101313D

 36 35  0  0  0  0  0  0  0  0999 V2000
   -4.4762    0.7229    1.7616 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3760    1.3078    0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5737    0.5275    1.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7961   -0.6532    0.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3156   -1.7185   -0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4282    1.8408   -0.9193 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4666    0.4527   -0.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5391   -0.5911    0.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3205   -1.2642   -1.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5083   -1.9797    0.7484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2981   -0.2151   -0.8909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8244    0.7070   -1.9629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7357   -0.0735    0.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7177    0.9366    0.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8539    2.1595    0.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2448    0.2007    2.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8694    1.2197    1.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8343   -2.1941    0.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3118   -2.4900   -0.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0210    1.0478   -1.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    2.3995   -0.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9670    2.5302   -1.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1225    1.0824   -1.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0541   -0.3158   -1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0880   -0.0334    0.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768    0.3938    0.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7543   -0.8595   -2.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8833   -2.1278   -1.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8217   -2.8297    0.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1269   -2.0384    1.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1565   -2.1237   -0.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1073    1.5126   -2.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8008    1.1445   -1.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9585    0.1505   -2.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4317   -0.7699    1.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7445    1.8844    0.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  8  2  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6436719

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
10 0.14
11 -0.28
12 0.14
13 -0.14
14 0.5
26 0.15
3 0.14
35 0.15
36 0.06
4 -0.28
5 0.14
8 -0.29
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 10 hydrophobe
1 12 hydrophobe
3 2 6 7 hydrophobe
4 5 8 9 11 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0062376F0000000F

>  <PUBCHEM_MMFF94_ENERGY>
24.0074

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.376

>  <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17095525144669965673
10980938 120 18187635921346426958
11458722 120 18059019389146477194
12633257 1 16950845915576967113
13380535 21 18335137626616224058
14123260 362 18202279221415692933
15342168 16 18412548704352139741
15775835 57 18130788957965797865
17834072 14 12685367526166456699
18186145 218 18411696578244978718
19107657 9 18343020016526606180
20233049 118 17704075088238193144
20442098 301 11170453692182138768
20645476 183 17989490736039696631
20711983 171 17560796628262966119
21041028 32 18118399549659963984
21501925 9 8358260341318739506
21713013 43 13613669825893869189
21864079 5 17703783743331645409
22169311 14 16082190923164958288
22959321 28 17894624876794673740
23253445 4 17313116280205201929
23402539 116 17274821363861975480
23557571 272 17127580396734106703
23559900 14 15719949099333156098
23598291 2 18272075064006077974
251288 83 15647346285034896009
5161694 15 15195291940488206004
6049 1 17386565747951343415
633830 44 18272372022692961004
9882013 296 15285643221963500740

>  <PUBCHEM_SHAPE_MULTIPOLES>
282.24
8.22
1.82
1.57
1.24
0.31
-0.06
-3.42
1.91
-1.28
-0.24
1.71
-0.28
-0.73

>  <PUBCHEM_SHAPE_SELFOVERLAP>
530.564

>  <PUBCHEM_SHAPE_VOLUME>
175.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
