5744267
 OpenBabel05082101313D

 35 35  0  0  0  0  0  0  0  0999 V2000
    1.4246    1.3286   -0.6892 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5346    2.1257    1.2881 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8026    1.2202   -1.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6518    1.9968   -0.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8758   -0.1863   -0.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0876   -2.2896    0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0166   -0.8828   -0.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2843   -2.3181    1.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0908    0.0109    0.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8437    0.7193    0.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4513    1.4803    0.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0540   -1.0276   -0.6843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2759    0.3969    0.8373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7383    0.7188   -0.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2345   -1.6981   -1.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4563   -0.2738    0.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4356   -1.3213   -0.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6320    1.1595   -2.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7447    1.7541   -0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8357    2.1043    0.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5995    2.9974   -0.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9444   -0.6825   -0.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -2.8373   -0.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9140   -2.8109   -0.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9586   -0.4109   -0.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3517   -3.3525    1.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4479   -1.8389    2.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2065   -1.8023    1.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8652    1.2786    1.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1400   -1.3692   -1.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3087    1.2119    1.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6648    0.2035   -1.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2183   -2.5171   -1.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3917    0.0195    0.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3545   -1.8442   -0.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 11  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 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  2  0  0  0  0
  5 22  1  0  0  0  0
  6  7  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 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 29  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 30  1  0  0  0  0
 13 16  2  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 17  2  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5744267

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
85
5
19
3
56
80
76
50
75
10
7
86
8
64
62
33
90
58
15
84
87
17
49
51
16
30
73
35
57
34
23
38
40
60
41
83
31
79
46
12
52
70
20
89
13
55
72
45
2
65
6
68
47
69
63
14
21
53
37
18
24
36
66
42
4
77
9
26
54
32
74
59
28
27
29
11
78
82
81
39
71
44
43
67
61
22
88
25
48

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.43
10 -0.18
11 0.71
12 -0.15
13 -0.15
14 -0.14
15 -0.15
16 -0.15
17 -0.15
2 -0.57
22 0.15
25 0.15
29 0.15
3 0.14
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
4 0.28
5 -0.29
6 0.14
7 -0.29
9 0.03

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 8 hydrophobe
6 9 12 13 15 16 17 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <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>
0057A68B00000005

>  <PUBCHEM_MMFF94_ENERGY>
31.9921

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10753850 27 18186799141584799570
10912923 1 18059026071783579281
11159736 12 18413670214443430430
12107183 9 18197227944617930025
12390115 104 14851871527647966831
12410352 35 18343302569809309230
12839892 36 17775288239886649239
13073987 5 18271249425552815129
13167823 11 18343025535855006885
13533116 47 18409732884964083704
13955234 65 18194405713197278112
1420 369 18412546475258786326
14251740 57 18131073680613517958
14251751 18 18339072705801440736
14251752 14 18188204308928976765
14251764 30 17822582702290608219
14344974 204 17320965453636883186
15342168 16 9799689294638625736
17857418 61 18413951689172299158
19784866 140 17458344121902215025
20028762 73 18271806792286797838
20567600 234 13830120715661074395
20621476 91 15338542938637409567
20645477 70 17821734957361364184
220451 1 18270132317238240533
22061861 79 17530683216618014103
23253445 4 14908179750613766760
23559900 14 17346042302112163153
23596394 208 16732976510022907914
3004659 81 18342468049237220900
3014965 18 18333446543509616231
3472631 163 8574130770931173082
34797466 226 15647345189992315567
351380 3 18411422782954740390
3680242 22 18340214007134621662
3729539 64 16878500120722703690
5104073 3 17560246958986832155
5283384 97 18260260824682700122
559249 180 18342459210463401175
573450 72 17988933270875472385
57583515 39 18333447629946457302
6025842 7 18114471171114073636
6438161 24 18337379513750748731
76465 3 18409446964748897724
960060 61 17894639166672905740

>  <PUBCHEM_SHAPE_MULTIPOLES>
338.11
14.95
2.46
1.15
1.44
0.38
-0.2
10.87
-0.4
3.26
-0.32
0.48
0.18
-2.3

>  <PUBCHEM_SHAPE_SELFOVERLAP>
679.657

>  <PUBCHEM_SHAPE_VOLUME>
197.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
