61450
 OpenBabel05082101303D

 24 24  0  0  0  0  0  0  0  0999 V2000
    2.8079   -0.9605    0.0477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5940    0.0397    0.7450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3732   -1.8623   -0.5416 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4832   -0.6568    0.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5839   -0.2187   -0.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8293   -0.0635    0.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9394   -0.8046   -0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2441    1.2141    0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8364    0.5609    0.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6208    1.1200   -0.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9153   -0.2232   -0.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5737    1.8548   -0.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5474   -1.7518    0.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1970   -0.3442    1.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3171   -0.5398   -1.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6660    0.8739   -0.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6550    2.1131    0.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3464   -0.1640   -0.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4764    0.7448    1.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3120    1.9299   -0.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8167   -0.7872   -0.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5125    2.3157   -0.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0314    2.5625    0.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9541    1.6802   -1.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  2  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  2  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61450

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.28
10 -0.15
11 -0.01
17 0.15
2 -0.43
20 0.15
21 0.15
3 -0.57
4 0.18
5 0.06
6 -0.04
7 0.66
8 -0.15
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 3 acceptor
5 1 6 8 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
0000F00A00000031

>  <PUBCHEM_MMFF94_ENERGY>
15.9993

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18340203097943654440
11715629 250 18270111452181608488
122479 349 18260551078677662433
124424 183 17489869327988945658
12500047 106 18342452651346941086
12932764 1 18113332016151775166
14325111 11 18340206387993974690
14415576 193 18409453604720799732
15775835 57 18408605863643307416
17834072 32 18264768753848270493
17834072 8 18272376321944441294
18186145 218 18131078155509854504
190213 19 17775570857582888954
200 152 8862939455591111633
201361 129 17968937483297518794
20279233 1 15267344032994774734
20645477 56 18341894116851937289
20645477 70 17417822707877627606
20711983 171 18343021111780118782
21061003 4 14706929549070970215
21119208 17 18273218586273914416
23402539 116 15984822593025630033
23402655 69 18411422804345096276
26918003 58 9583516495260505029
57812782 119 10159699079490411728
58051976 100 18202283649363737599
6430166 295 18410007698098274088
93112 12 18343301482966045350

>  <PUBCHEM_SHAPE_MULTIPOLES>
229.35
8.05
1.56
0.74
0.41
0.2
-0.01
2.49
0.4
0.94
0.24
0.18
-0.01
-0.03

>  <PUBCHEM_SHAPE_SELFOVERLAP>
460.057

>  <PUBCHEM_SHAPE_VOLUME>
136.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
