6441535
 OpenBabel05082101313D

 55 54  0  0  0  0  0  0  0  0999 V2000
   -0.7972   -2.2448   -0.3977 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4687   -0.8411   -1.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8443    0.2533    1.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1160    0.6495   -1.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7987    1.5962    0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3941   -1.6845   -0.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6740   -0.6557    1.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3881   -2.2942   -1.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7760   -1.8787    0.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2763   -3.1126   -0.7357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6761   -2.8443    0.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8696    1.2667   -0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7903    1.4317   -0.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4862   -1.7886    0.8472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3218   -0.1159    1.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7746    1.7615    0.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9074    1.9301   -1.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2580    1.8163    0.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3301    2.3364    2.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0732    1.6605   -2.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7026    2.7582   -1.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350   -1.2094   -2.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4259   -0.9821   -0.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8705    0.4403    2.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7865   -0.2566    1.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9167    1.1840   -1.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2168    0.7862   -2.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6971    2.1663    1.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9528    2.1842    1.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3467   -2.1661   -2.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7749   -2.2344    0.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6106   -3.6939    0.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0730   -3.8307   -1.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1041   -3.7554    0.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1436   -3.1189    1.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8193    1.2953    0.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6263    0.8503   -0.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5273   -1.7107    1.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9144   -0.9914    1.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1274   -2.7465    1.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3776    0.3653    2.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5514   -0.8865    1.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9790    0.6268    1.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5579    1.3730   -0.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7825    1.2718    1.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6038    2.8551    0.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2442    2.2857    2.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6249    3.3882    2.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7910    1.7864    2.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1972    1.1308   -3.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1821    2.6023   -3.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9542    1.0471   -3.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7895    2.2358   -1.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7426    3.7161   -1.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6088    2.9845    0.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4 12  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 13  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6  8  2  0  0  0  0
  6 14  1  0  0  0  0
  7  9  2  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 16  2  0  0  0  0
 12 36  1  0  0  0  0
 13 17  2  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6441535

>  <PUBCHEM_CONFORMER_RMSD>
1.2

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.56
10 0.42
11 0.42
12 -0.29
13 -0.29
14 0.14
15 0.14
16 -0.28
17 -0.28
18 0.14
19 0.14
2 0.14
20 0.14
21 0.14
3 0.14
30 0.15
31 0.15
36 0.15
37 0.15
4 0.14
5 0.14
6 -0.28
7 -0.28
8 -0.29
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 14 hydrophobe
1 15 hydrophobe
3 16 18 19 hydrophobe
3 17 20 21 hydrophobe
4 2 4 6 12 hydrophobe
4 3 5 7 13 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00624A3F0000003D

>  <PUBCHEM_MMFF94_ENERGY>
25.772

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.576

>  <PUBCHEM_SHAPE_FINGERPRINT>
10670039 82 18047212992274971404
11370993 70 18130515226862477960
11595378 159 16732991928807885137
12100795 323 18266178512000686716
12156800 1 16758810781104981533
13402501 40 18262814947043325693
13422730 73 18053630673868644909
14251764 3 18411976940703970176
14932701 244 16986574610524937911
14957384 54 18410845556435341746
17921350 177 18187632605663829656
20429585 67 18270102631168037703
20765182 5 16898216937131948996
21095088 737 18130213965113982743
21591340 35 16236993153931655173
238 59 18197204850498995439
3187 122 17974016342629582163
3524813 1 18045239158149151807
469060 322 18192706980585007015
4742675 86 17914318328391425404
508706 21 18335703874866612902
5252454 2 18339941379911190990
574716 61 17060617776407516981
9862522 239 18339916142767833786

>  <PUBCHEM_SHAPE_MULTIPOLES>
426.3
9.36
3.99
2.28
4.02
1.48
0.44
-6.57
-1.53
0.14
0.58
-1.15
-1.1
3.12

>  <PUBCHEM_SHAPE_SELFOVERLAP>
806.304

>  <PUBCHEM_SHAPE_VOLUME>
264.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
