86749
 OpenBabel05082101313D

 31 30  0  0  1  0  0  0  0  0999 V2000
   -1.8939    0.7914   -1.1527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8871    0.0285    0.0632 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5164   -0.6789    0.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0932   -0.9319    0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7032    0.2388    0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0811    1.0212    1.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4374   -0.2476   -0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9793   -0.5566    0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2414   -0.0962   -0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4787   -0.9476    0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5065    1.3789   -0.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4654   -1.2452    1.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4651   -1.4169   -0.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9429   -1.6310   -0.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1385   -1.5331    0.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149    0.9550    0.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6634    0.7909   -0.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9846    1.6259    1.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1377    0.5058    2.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2673    1.7516    1.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7368    0.3520    0.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4265    0.3936   -1.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2145   -1.0049   -0.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507    1.5871   -1.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8634   -1.6345    0.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0553   -0.8309   -0.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1101   -0.6604    0.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2341   -2.0092    0.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6031    1.9937   -0.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0564    1.5710   -1.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1162    1.7322    0.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2  1  1  6  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 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  2  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
86749

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
10 0.14
11 0.14
2 0.28
24 0.4
25 0.15
5 0.14
8 -0.29
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 7 hydrophobe
3 9 10 11 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
000152DD00000027

>  <PUBCHEM_MMFF94_ENERGY>
19.4659

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 8286201651737038482
12162725 195 18272376364757080880
12916754 54 18408605863817406666
12932764 1 17894348856842971842
14123238 8 14189571944617158826
14325111 11 18411139138734364178
14943859 89 8718829782279559501
17834076 25 14996001038564288151
18186145 218 18408606942212816226
18522853 276 18131631192626191240
190213 19 18202563969115246162
200 152 18343578551580753359
20279233 1 16877946044487654626
20528008 55 18260266386279693795
20645477 70 18334010567168444690
21119208 17 17967531276724307879
22485316 2 18409444812580009095
22959321 54 18271246135523567832
23048698 100 18407761451998984608
23380061 127 17989205915109070777
23402539 116 17846771897724088261
3248919 1 18131633361695347734

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
8.75
1.17
0.84
2.3
0.2
0.02
-1.05
-0.43
0.44
0.07
-0.42
0.2
-0.31

>  <PUBCHEM_SHAPE_SELFOVERLAP>
405.447

>  <PUBCHEM_SHAPE_VOLUME>
141.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
