5352267
 OpenBabel05082101313D

 42 41  0  0  0  0  0  0  0  0999 V2000
   -0.7606    1.4509   -0.1832 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9496    2.9814    0.0475 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1429   -2.0088   -0.9297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1495   -0.8538   -1.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3781   -1.5848   -0.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7932    0.3490   -1.7694 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0047   -1.1563    1.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8322    1.5303   -1.9014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2336   -0.7664    2.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3854    2.0870   -0.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3263    1.8944    1.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5925    1.1002    1.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3059   -0.3675    1.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8452   -1.3157    0.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8024   -1.0301   -0.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2363   -2.3097   -1.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6488   -2.8545   -0.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4552   -2.3548   -1.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7394   -0.5881   -0.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2989   -1.2005   -1.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9543   -0.8080   -0.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0489   -2.4517   -0.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6607    0.7090   -1.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    0.0569   -2.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4784   -1.9696    1.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3377   -0.2890    1.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3179    2.3460   -2.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0490    1.2540   -2.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9442   -0.4640    3.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9305   -1.6063    2.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7596    0.0721    1.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5926    1.7589    1.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5751    2.9592    0.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0318    1.4627    2.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3236    1.2987    0.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6252   -0.6673    2.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5712   -2.3499    0.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6958   -0.5289   -0.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3285   -0.3751   -1.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3785   -2.8369   -1.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9335   -2.0792   -1.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7410   -2.9897   -0.4019 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 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  2  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5352267

>  <PUBCHEM_CONFORMER_RMSD>
1.2

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 0.66
11 0.28
12 0.14
13 -0.29
14 -0.29
15 0.14
2 -0.57
36 0.15
37 0.15
8 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 16 hydrophobe
1 2 acceptor
1 9 hydrophobe
3 3 5 7 hydrophobe
3 4 6 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0051AB4B00000024

>  <PUBCHEM_MMFF94_ENERGY>
6.7373

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.387

>  <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17484241851621745004
10730089 43 11383020145457368059
12400796 359 17846775230312936510
12403259 327 16841929165602211762
12553582 1 18267609990387943351
12633257 1 17557989433475696434
12670545 47 17844246216414785440
13083527 12 18199737201897952025
13828863 39 14907321122185076770
13931106 250 18119524341354721549
14081887 123 18195522585029467450
14251757 17 12685370686914207898
15119646 57 12676049276927700554
17834072 14 18339911663101035325
192875 21 18410857685343850999
19777482 4 15866588693371068874
20671657 53 17748821930007022175
21421861 104 18269854153929163889
23419403 2 17972282300943867108
23557571 272 17274836748234337291
445580 13 18263352758769746344
5283178 26 15447464550378091274
6338986 31 18412834572884975079
85463 6 17750513975549788482
9882013 296 18131063844705419042

>  <PUBCHEM_SHAPE_MULTIPOLES>
317.53
7.33
2.99
2.05
1.51
1.24
-0.17
-6.33
-2.23
0.53
0.58
-1.11
0.04
-1.54

>  <PUBCHEM_SHAPE_SELFOVERLAP>
586.581

>  <PUBCHEM_SHAPE_VOLUME>
199.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
