60998
 OpenBabel05082101303D

 30 30  0  0  0  0  0  0  0  0999 V2000
   -1.4215    0.9530   -0.5309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0351    2.9535    0.5507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7540   -1.0043   -0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9260    0.1513    0.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9069   -1.9068   -0.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3793   -1.8185    1.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7206    1.8907   -0.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4191    0.6221   -0.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6584    2.0287   -0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2077    0.6208    0.8015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2633   -0.5249   -1.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8546   -0.5534    1.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9101   -1.6992   -0.7188 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7058   -1.7133    0.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5581   -0.5863   -0.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5581    0.7738    1.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0935   -0.2312    1.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5072   -2.7409   -1.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0597   -2.3307   -0.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5325   -1.3586   -1.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9996   -2.6276    0.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0181   -1.1873    1.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6112   -2.2654    1.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3156    2.7612   -0.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6347    1.9538   -1.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3280    1.5183    1.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6617   -0.5188   -2.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4737   -0.5646    2.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7970   -2.6013   -1.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2099   -2.6274    0.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  2  0  0  0  0
 11 27  1  0  0  0  0
 12 14  2  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
60998

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
2 -0.57
26 0.15
27 0.15
28 0.15
29 0.15
30 0.15
4 0.28
7 0.2
8 -0.14
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
3 3 5 6 hydrophobe
6 8 10 11 12 13 14 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
0000EE4600000032

>  <PUBCHEM_MMFF94_ENERGY>
35.7689

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10618630 7 18334579048728234211
11067466 332 17754187688341896319
11086676 242 18411425037232120683
12382932 28 18343584057649621153
12400796 359 18267008626325998776
12400797 245 18411697733338103726
12553582 1 18267871755759810711
14251705 54 18263085590144677587
14251711 518 18340488970956606231
15279308 132 17476079025536144416
15375462 189 18193283115966454059
15852999 172 17686878545679907268
16945 1 18272358751112024196
17834072 14 18266998657622463263
20559304 39 18195255631279168487
20645477 70 17974285723273727399
20871998 184 18270397179059611927
2255824 54 17616260612269527837
23388829 49 18268420424709589508
23500284 5 18334579018768672587
23559900 14 17550669912341741486
257057 1 18338781420866231375
2748010 2 18341894030736203407
549884 4 11242239766777387007
568465 68 17558528250282038346
6338986 31 18339349855619600791
81228 2 18265614290894902369
8809292 202 17694218872828297334

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
4.86
2.81
1.16
1.89
1.36
-0.04
-3.36
-1.56
0.62
0.03
-0.15
-0.29
0.02

>  <PUBCHEM_SHAPE_SELFOVERLAP>
556.633

>  <PUBCHEM_SHAPE_VOLUME>
162.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
