62578
 OpenBabel05082101303D

 36 36  0  0  0  0  0  0  0  0999 V2000
   -1.1646   -1.4188   -0.1356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3367   -0.5264    1.6391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6408    0.9920   -0.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2694   -0.4964   -0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9906   -2.4784   -0.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5670   -1.5515   -1.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1051   -1.7928    0.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1689    1.5167    0.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4232    1.8112   -1.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2084   -0.3305   -0.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2260   -0.7883    0.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4432    0.8065   -0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5537   -0.3632   -0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0366    1.9365    0.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1470    0.7668    0.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3884    1.9166    0.6053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4273    1.1008   -1.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9127   -0.8421   -1.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1521   -1.1017   -0.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7801   -2.8238    0.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5752   -3.3608   -0.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3125   -2.1006   -1.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7940   -1.2503   -1.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5025   -2.5151    1.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2579   -0.9292    1.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3804    1.6541    1.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6344    2.4982    0.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9333    0.8503    1.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6522    1.8334   -0.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9818    1.4098   -2.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7161    2.8482   -1.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3970    0.8392   -0.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1525   -1.2542   -0.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4467    2.8330    0.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1995    0.7515    0.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8507    2.7967    1.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  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  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 17  1  0  0  0  0
  4 11  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 10  1  0  0  0  0
  6 22  1  0  0  0  0
  6 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
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  2  0  0  0  0
 13 33  1  0  0  0  0
 14 16  2  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
62578

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.43
10 -0.14
11 0.66
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
2 -0.57
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
4 0.06
6 0.14
7 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
3 3 8 9 hydrophobe
6 10 12 13 14 15 16 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
0000F4720000000A

>  <PUBCHEM_MMFF94_ENERGY>
28.5717

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410292540239518095
10646746 165 18408038520212603476
10759866 29 17967256420983368372
1100329 8 16823894838845285768
11615756 256 18336834181325901325
11615756 56 18408038528533681677
11715629 250 18336262354123179879
12077114 3 18261107525749709402
12403260 363 18266728254871189262
12596602 18 15213311840935378740
12654215 9 18337957788147293870
12892183 10 17604424227830794442
13464514 151 18339082571061803106
14251732 17 18335128766235309904
14251745 187 18410848841663115352
14251764 30 12613305405354552952
15295992 7 18044106657051616371
15775835 57 18412826871887326575
17834072 32 18337394966863959164
18186145 218 18130239236738579234
18219364 16 18339938094103058403
192875 21 17704353264753769712
20233049 118 18333454235933147940
21249577 43 18408322176769281253
21524375 3 18338795722965363382
22182937 141 18411989082887466875
23402539 116 18192419995244786039
23557571 272 18187941620023505363
25 1 18411419483913220854
305870 269 18261106370409294874
351380 180 18336817671481775221
3524813 1 18335135350056574181
474 4 18412262839517834929
8050 44 18408317766201585813

>  <PUBCHEM_SHAPE_MULTIPOLES>
317.53
7.92
2.53
1.09
2.06
0.28
0.07
-4.28
0.38
-0.54
0.05
0.55
0.03
0.85

>  <PUBCHEM_SHAPE_SELFOVERLAP>
635.452

>  <PUBCHEM_SHAPE_VOLUME>
187

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
