24847855
 OpenBabel05082101323D

 37 36  0  0  1  0  0  0  0  0999 V2000
    2.5069    2.4011   -0.7861 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4975   -0.2544   -1.5422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5146   -2.3868    0.4663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8878    0.5765   -0.8594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2995   -1.6387   -1.3064 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6263    1.8492    0.1937 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2145    0.5262    0.7259 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2255    1.7299   -0.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8142    1.2496    0.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3089   -0.5487   -0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1988    1.1130   -0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5817    0.7280    1.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1546   -1.9937    0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2482    0.5968    0.9350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8138   -2.2734    0.7712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6109    0.3812    0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3557   -2.0557   -0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5858    2.5696    1.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5518    0.1763    1.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2433    1.0686   -1.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0764    2.7109   -0.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8698    1.9722    1.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5322    0.2951    1.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5180    2.0854   -0.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1408    0.4350   -0.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3352    1.0321    0.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5336    1.4939    2.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9345   -0.2006    1.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9786   -2.2252    0.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2744   -2.6374   -0.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9348   -0.3558    1.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3734    1.3121    1.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1466    3.2637   -1.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7998   -3.3285    1.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6704   -1.6733    1.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3831    0.0188    1.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2935   -2.2556   -0.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 33  1  0  0  0  0
  2 10  2  0  0  0  0
  3 17  1  0  0  0  0
  3 37  1  0  0  0  0
  4 16  2  0  0  0  0
  5 17  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  1  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 19  1  1  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 17  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
24847855

>  <PUBCHEM_CONFORMER_RMSD>
1.2

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.68
10 0.45
13 0.06
14 0.06
15 0.06
16 0.45
17 0.66
2 -0.57
3 -0.65
33 0.4
36 0.06
37 0.5
4 -0.57
5 -0.57
6 0.28
7 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 12 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 3 5 17 anion
4 8 9 11 14 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
6

>  <PUBCHEM_CONFORMER_ID>
017B25EF0000000C

>  <PUBCHEM_MMFF94_ENERGY>
19.3706

>  <PUBCHEM_FEATURE_SELFOVERLAP>
45.735

>  <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 17762906862837076016
11067466 332 18263374589882413436
11132069 177 18413668024237021187
11680986 33 18413395332326304970
12011746 2 18336832987393304998
12596599 1 17632024031330224383
13140716 1 18266167521384831984
14251717 144 18411697660803428129
16945 1 18335709320869462744
18186145 218 18343027653453342065
20645477 70 18260266348152833705
23557571 272 17487889214695280407
257057 1 17398101656398947499
2748010 2 18267882750596344634
3060560 45 18409448059517041797
3286 77 18057040211991495962
33824 294 18410289198992514241
42630746 31 18341890792932339505
427121 178 18060409227478016952
543358 83 18050853217677102657
57005193 9 18411409626968512585
58051976 378 18412267267455576460
581208 293 18412543202140460865
8199 65 18337956688308391099

>  <PUBCHEM_SHAPE_MULTIPOLES>
320.51
6.77
2.8
1.15
8.65
1.04
-0.09
-2.04
0.45
-1.24
-0.07
-0.46
-0.01
0.02

>  <PUBCHEM_SHAPE_SELFOVERLAP>
613.048

>  <PUBCHEM_SHAPE_VOLUME>
194.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
