12348
 OpenBabel05082101303D

 23 22  0  0  0  0  0  0  0  0999 V2000
    1.2883   -0.6943    0.7022 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6088    0.4688   -1.2680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1430    0.1624   -0.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9605   -1.2022    0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5970    0.6274   -0.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4927   -1.6538    0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0772    0.7192    0.9106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7872    0.3213   -0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6008    1.2512    0.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8458    0.1192   -1.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5574    0.9357   -0.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5908   -1.9511   -0.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2603   -1.1545    1.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6789    1.6136   -1.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2457   -0.0537   -1.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8414   -1.8215   -1.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5961   -2.6063    0.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2326   -0.2682    1.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3761    1.2826    1.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0424    1.2360    0.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4404    0.7099    1.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9703    1.6889    1.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9960    2.0584    0.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12348

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
6 0.28
8 0.66
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
1 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
0000303C0000002C

>  <PUBCHEM_MMFF94_ENERGY>
8.3657

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17240494584983022249
12897270 3 14476956821959738641
13839132 238 18199750417675865180
14390081 3 18272649052156870289
15310529 11 16056599880460214157
15775835 57 18413103957339096689
20653085 51 17203343199218570601
20828058 19 12757423990596155745
21028194 46 18408886230697823291
21040471 1 18334857255229466894
230 275 18334857194973265756
23235685 24 18333170565684920972
5084963 1 18041000596431725163

>  <PUBCHEM_SHAPE_MULTIPOLES>
173.48
4.34
1.46
1.02
1.45
0.41
-0.1
-2.33
0.71
-0.31
0.25
-0.01
-0.18
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
315.502

>  <PUBCHEM_SHAPE_VOLUME>
110.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
