5364949
 OpenBabel05082101313D

 40 39  0  0  0  0  0  0  0  0999 V2000
   -4.4761    2.4492    1.0282 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4840   -1.2267    1.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1247   -0.2841    0.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9727   -2.5335    0.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6826    1.0311    0.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0943   -2.3209   -0.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2482    1.9558   -0.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3112   -1.5310    0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3306    1.2520   -1.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3736   -1.3319   -1.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4762    0.7779   -0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5767   -0.5772   -0.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6612    0.7620   -0.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8257    1.5773   -0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6839   -0.7080    1.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2374   -1.4784    2.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9202   -0.8487   -0.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3892   -0.0283   -0.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5579   -3.1586    1.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8120   -3.0907    0.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8743    1.5653    1.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4366    0.8219    1.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3427   -1.8265   -1.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4289   -3.3066   -0.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4435    2.2801   -0.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6568    2.8576    0.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9998   -0.5419    0.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7559   -2.0514    0.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7260    1.9717   -1.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9262    0.4222   -1.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7051   -2.3049   -1.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9282   -0.8046   -1.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8501    1.5857    0.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3067    0.4369   -0.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1883   -0.0642    0.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4066   -1.1668   -0.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8148    1.3343   -0.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6418    0.9325    0.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1995    2.1846   -0.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2762    2.9493    1.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 40  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  2  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5364949

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
37
109
73
46
71
33
5
128
56
23
49
13
125
65
134
42
93
92
7
45
100
17
6
47
91
11
67
132
110
51
123
38
81
96
138
25
135
32
80
4
75
43
95
126
20
34
61
40
22
74
103
18
119
88
66
21
77
35
97
29
105
55
39
114
113
50
99
12
30
86
52
16
9
136
3
19
117
137
24
60
53
62
116
44
89
130
107
15
108
2
79
68
139
10
70
28
98
54
26
69
36
63
59
82
118
41
48
8
106
129
101
31
72
124
120
14
83
78
85
94
90
127
111
104
27
122
121
57
76
112
131
87
64
102
84
133
58
115

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
10 0.14
12 -0.29
13 -0.29
14 0.42
36 0.15
37 0.15
40 0.4

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
1 11 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0051DCD50000006D

>  <PUBCHEM_MMFF94_ENERGY>
3.9051

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 17894908482265015082
10670039 82 18411695499981516100
10681291 71 18408890637376499397
11458722 120 18187074071395198474
11615756 256 18340481184586612491
13177829 73 18412259532767563472
13464514 151 18411421717697440238
13828863 39 15648769096263208908
14123255 52 18409447020108556367
14123260 362 18413672422267759969
15342168 16 18338793404489742669
15415430 10 9727638301828099614
17834072 32 18336829787758908748
19107657 9 18335691771543407383
20621476 66 18334861666894362884
20621476 91 10087364344815174380
22182937 141 18116154552631428867
23402655 69 18411420657082877500
2637199 183 18410012152095365546
3459 83 17773050665500526526
474 4 18334849473128599731
5283173 99 18128533959024443760
59345605 10 9223238438076813804
76465 3 9367339341081036403
8199 26 18411695491718200137
9882013 296 8934459418840241494

>  <PUBCHEM_SHAPE_MULTIPOLES>
282.24
11.2
2.95
1.09
0.17
0.43
0.07
-10.15
-1.39
1.25
0.42
-0.12
-0.01
-1.61

>  <PUBCHEM_SHAPE_SELFOVERLAP>
508.55

>  <PUBCHEM_SHAPE_VOLUME>
180.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
