58413436
  -OEChem-04262403473D

 25 24  0     0  0  0  0  0  0999 V2000
    0.6218    0.2578   -0.0538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6721   -1.5203    0.6483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8941    1.2534   -0.2262 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0201    0.2543   -0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7943   -0.5617   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2326    1.4556    0.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2665   -0.6278   -0.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5394   -0.3588    0.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6266    0.6421    0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8911    0.3108   -0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3120   -1.1053   -0.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8489    0.6452   -1.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6633   -1.4109   -0.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9221   -0.9437    1.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3804    1.1366    1.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3733    2.1334    0.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1143    2.0286    0.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4823   -1.0335    0.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414   -0.0581   -0.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1368   -1.4693   -1.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3582    1.6850    0.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5147   -1.6171    0.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5677   -1.6702   -0.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2287   -1.1426   -0.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7342    0.7930   -0.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3 10  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58413436

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
38
43
8
44
29
20
33
50
16
45
30
27
51
18
11
25
48
4
26
3
36
28
32
9
47
40
49
13
21
37
14
23
7
12
24
22
42
15
5
17
2
35
46
31
19
39
34
6
41
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
10 -0.06
11 0.14
2 -0.57
21 0.15
25 0.45
3 -0.53
5 0.28
8 0.71
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 3 donor
3 4 6 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
5

> <PUBCHEM_CONFORMER_ID>
037B517C00000001

> <PUBCHEM_MMFF94_ENERGY>
17.8078

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18411979204172801784
11062470 55 18343584031747942012
12251169 10 11097867292943363984
12932764 1 17894621543963160356
14252887 29 9439400259297207084
14325111 11 18410573998046902537
14993402 34 17531245084271227983
15775835 57 18187645769416247331
18186145 218 18409162199363060092
190213 19 17203610380422742308
1986462 14 18410858763184924455
20201158 50 18272939297609793198
20281407 28 10087647013170352260
20645477 70 17846222133404915390
21119208 17 17775565308189795548
23402539 116 18411693271093579316
23402655 69 18343865493950780556
23559900 14 18343862213138779994
3248919 1 17022625294586511098
93112 12 18272653450150497542

> <PUBCHEM_SHAPE_MULTIPOLES>
208.77
7.94
1.34
0.71
1.41
0.08
0.01
0.81
-1.28
-0.16
0.12
0.1
-0.04
0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
392.967

> <PUBCHEM_SHAPE_VOLUME>
130.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$