6437979
 OpenBabel05082101313D

 57 56  0  0  1  0  0  0  0  0999 V2000
    2.9376   -1.6581    0.6708 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2415   -0.7055   -0.3590 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0725    0.3030   -0.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6135   -0.0839   -0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8707    1.1704    0.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3022   -1.5106   -1.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6995    2.0992    0.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1660    0.8746   -1.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4074    2.2168    1.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5641    3.1499    1.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1794    2.9786   -0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5808    1.3353    2.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8519    1.6464   -0.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6566    0.7215   -1.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3421   -0.6295   -1.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4253   -1.8551   -1.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6379    0.9877   -2.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5475   -1.8345   -0.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5520   -2.7068    0.9029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5115   -3.8663    0.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6468   -2.6333    2.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2169    0.9573   -1.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1458   -0.2510   -0.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3419   -0.8930    0.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5681    0.4203    0.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7557    1.7955    0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7854    0.5178    1.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3746   -2.0739   -1.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4574   -0.8702   -2.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1082   -2.2525   -1.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7825    2.7620   -0.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4872    1.7151   -1.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3482    0.3730   -2.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1220    1.2847   -0.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2085    4.1822    1.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3491    3.0215    1.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0709   -2.0529    0.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9461    3.7528   -0.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4201    3.1784   -1.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3168    0.8198    2.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3528    0.5836    2.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9111    1.9439    3.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5914    1.4125    0.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8942   -0.7002   -2.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1012   -0.6831   -0.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7618   -1.8955   -2.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0370   -2.7588   -1.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5772    2.0414   -2.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9127    0.4524   -3.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6481    0.6392   -2.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8333   -1.0180   -0.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0509   -4.7455    0.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7748   -4.1279    1.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4603   -3.6525    0.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2313   -2.4971    3.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0591   -3.5525    2.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0546   -1.7960    2.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 37  1  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  5  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  8  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7  9  2  0  0  0  0
  7 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 13  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 14  2  0  0  0  0
 13 43  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 18  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 19  2  0  0  0  0
 18 51  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6437979

>  <PUBCHEM_CONFORMER_RMSD>
1.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.68
10 0.14
11 0.14
12 0.14
13 -0.29
14 -0.28
15 0.14
16 0.14
17 0.14
18 -0.29
19 -0.28
2 0.28
20 0.14
21 0.14
31 0.15
37 0.4
43 0.15
5 0.14
51 0.15
7 -0.29
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 12 hydrophobe
1 17 hydrophobe
1 8 hydrophobe
3 19 20 21 hydrophobe
4 14 15 16 18 hydrophobe
4 9 10 11 13 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
00623C5B00000005

>  <PUBCHEM_MMFF94_ENERGY>
28.877

>  <PUBCHEM_FEATURE_SELFOVERLAP>
40.625

>  <PUBCHEM_SHAPE_FINGERPRINT>
107951 10 18268430136026492893
121448 382 18338793399746525344
12156800 1 12345559712353605939
12712778 12 18045466890437686138
12788726 201 18201435826940277576
13135754 10 17484567508626245120
14123250 116 18339079268115985998
14251740 79 18335698313063526734
14251757 17 18411128139085950386
14251757 5 18410014355376697654
14363568 33 17548426254920158160
14931854 50 18338221692001282247
14932701 244 17689763956829483348
15003188 3 17248920391769360571
15415430 2 18337938082810823017
15463212 79 17676478445855739288
17357779 13 17988645241852397642
19930381 70 17914594289020817335
20600515 1 17391596211422798909
35225 105 17833596406859913975
469060 322 17314254295539618627
5282940 2 17831854647092003731
6287921 2 16535961966167149419
9925002 15 12472357978697121929

>  <PUBCHEM_SHAPE_MULTIPOLES>
426.3
7.27
4.35
2.27
10.6
1.21
-0.18
1.43
3.66
-4.29
-2.17
-1.09
-0.05
0.79

>  <PUBCHEM_SHAPE_SELFOVERLAP>
804.185

>  <PUBCHEM_SHAPE_VOLUME>
265.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
