24762154
  -OEChem-04262400223D

 51 50  0     1  0  0  0  0  0999 V2000
   -4.1607    0.1475    0.5352 P   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8512   -0.1771    1.3248 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6612   -1.2928    0.0073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1477    0.8471    1.4104 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5690    1.8055    0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6568    0.9482   -0.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7515    1.6984   -0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9957    0.9949    0.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9019    2.4654    0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0905    0.1583   -0.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2324    2.4557   -0.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3820    0.1825    0.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8113    1.0685   -0.9780 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4666   -0.6834   -0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7667   -0.6324    0.5384 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8371   -1.5182   -0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7169   -2.2636   -0.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3932   -3.2508   -1.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1364   -2.9534    0.8173 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8923    2.8525    0.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4190    1.4777    1.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3157   -0.0933   -0.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8083    1.2836   -1.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6088    2.0699   -1.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0240    0.6396   -0.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8431    0.6413    1.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3315    2.0369    0.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5952    3.5127    0.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0568    2.0852    1.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7436   -0.8766   -0.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2834    0.5417   -1.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0984    2.9594   -1.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9578    3.0485   -0.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1806   -0.1789    1.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7393    1.2157    0.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1380    0.4849   -1.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7530    1.1679   -1.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1152   -1.7203   -0.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6544   -0.3388   -1.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1351    0.3989    0.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5820   -0.9586    1.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0683   -1.2001   -1.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7583   -1.4658    0.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5123   -2.5631   -0.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9071   -1.7688   -0.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8131   -2.7264   -2.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6894   -4.0082   -1.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2287   -3.7548   -0.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5222   -2.2878    1.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5040   -3.7985    0.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9353   -3.3270    1.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1 13  1  0  0  0  0
  3 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24762154

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 1.3
17 0.28
2 -0.33
3 -0.55
4 -0.7

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 16 hydrophobe
3 17 18 19 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
0179D72A00000001

> <PUBCHEM_MMFF94_ENERGY>
1.4467

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
11036077 4 18202010941100638529
11393246 34 18272085019618691110
12091667 2 16443635588821239356
125118 31 9871166356208866150
14251740 79 18261110785624547753
14251751 18 18411701010936051636
14344974 204 18130505336070858398
14461889 52 18340475760744590264
14598715 104 11386378084344103822
14729087 3 10087630491280510044
15183329 4 15864068763587367464
15348495 7 18202559601339767656
15716309 27 18411983538375084568
15880784 105 18272089452130474664
17780758 139 17989490718801811865
18927931 339 18334580135391753533
20281389 69 9799684905757029676
21054139 6 18113334198733743954
21623969 137 17560803208970548118
23559900 14 18337101384332548217
270888 7 9222695292334119623
328310 18 12973874884410909199
397830 11 18201143452328483184
445580 160 18410577258623588062
484985 159 18337376215379396551
559249 180 18411139152083483235
636775 72 9078816486890584398
6431902 208 18334294301134448834
8863177 126 18343015632145822920

> <PUBCHEM_SHAPE_MULTIPOLES>
375.85
20.86
3.38
1.07
53.23
1.94
-0.06
13.17
-1.26
-6.27
0.7
-1.33
0.23
-0.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
673.231

> <PUBCHEM_SHAPE_VOLUME>
242.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$