73456809
 OpenBabel05082101323D

 31 31  0  0  1  0  0  0  0  0999 V2000
   -0.0147    1.1240    1.0202 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0780   -0.5507   -1.1302 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1061    0.3118   -0.5030 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6210    0.6308   -0.6003 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3779   -0.0533    0.9003 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4517   -0.5322    0.7396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0565   -0.8710   -0.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7001    0.6809    0.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9212    1.6100   -0.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7420   -1.8781    0.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9118   -2.0634   -0.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7030    1.5913   -0.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4132   -0.2458   -1.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4504    1.4546   -1.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3893   -0.7065    1.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3295   -0.0015    1.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5291   -0.7456    0.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5178   -0.0429    0.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9156    1.2698    1.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7192    2.2158    0.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7060    2.2196   -1.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9940    1.3873   -0.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6895   -2.3453   -0.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7494   -1.8232    1.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3105   -2.5612    1.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8795   -1.7264   -1.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0653   -2.6611    0.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4281   -2.6836   -1.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0189    2.4392   -0.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7046    2.0222   -0.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4855    1.0587   -1.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  6  0  0  0
  4 14  1  6  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  1  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
73456809

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.46
11 0.06
2 -0.7
4 0.48
5 0.29
7 0.33

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 10 hydrophobe
1 12 hydrophobe
1 2 acceptor
1 9 hydrophobe
5 1 2 4 5 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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>
0460DCA90000002D

>  <PUBCHEM_MMFF94_ENERGY>
24.9503

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

>  <PUBCHEM_SHAPE_FINGERPRINT>
12138202 97 18202567280529737541
12423570 1 18118107096272026026
12932764 1 18336837458417401612
13538477 17 18342457049583148328
14993402 34 18195528082376577078
15219459 52 18268708307724699679
15310529 11 18187372042602938241
15490181 8 17914629262801903071
15775835 57 18339371841251370177
16945 1 18338517413326328136
18511873 20 18264482880244085514
21501502 16 18409440410291083439
21922407 69 18409164454489883466
23235685 24 17560817506199407313
23236772 104 18195532707987692050
23419403 2 14597373836906872649
23552423 10 18408601482977287914
241688 4 16684871488785474699
25610 171 17060334132429961891
2748010 2 17702961317034027870
29004967 10 17240206555612002180
3248919 1 17022904600657543204
369184 2 18333735727557036097
5084963 1 18056205914478274744
528862 383 18261112924444641826
53748568 43 18336835268279350030

>  <PUBCHEM_SHAPE_MULTIPOLES>
245.82
4.27
2.01
1.15
0.35
0.58
-0.09
-1.12
0.03
-0.19
0.14
-0.03
0.02
-0.72

>  <PUBCHEM_SHAPE_SELFOVERLAP>
466.017

>  <PUBCHEM_SHAPE_VOLUME>
154.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
