61882230
  -OEChem-06192423243D

 32 31  0     0  0  0  0  0  0999 V2000
    1.2053    1.3229    0.3055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4631    0.2195    1.2128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5055    1.7868   -0.5027 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3937   -2.5508    0.3207 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1774   -1.4405   -0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9651   -0.2773    0.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5811    1.0901    0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5433   -2.7902    0.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   -1.4817   -1.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7826    2.5871   -0.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6881    2.7858    0.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8301    0.5724    0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7060   -0.2779   -0.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0888   -1.5462   -0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1050   -1.2831    0.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0412   -0.4335    0.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7806   -0.2821    1.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1808    1.8563    0.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7787    1.1657   -1.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6018   -3.0240    0.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9475   -3.5971    0.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3540   -2.7835    1.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4903   -1.5155   -1.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9825   -0.6157   -2.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9545   -2.3698   -1.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9411    2.6279   -1.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3700    3.3818    0.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8498    2.7314    1.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0261    3.7641   -0.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8504    1.9833   -1.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1586   -0.4737   -1.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6039    0.2966   -1.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2 12  2  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 30  1  0  0  0  0
  4 14  3  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  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
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61882230

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.56
10 0.28
11 0.3
12 0.57
13 0.26
14 0.36
2 -0.57
3 -0.73
30 0.37
4 -0.56
7 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 acceptor
3 5 8 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
2

> <PUBCHEM_CONFORMER_ID>
03B03F7600000001

> <PUBCHEM_MMFF94_ENERGY>
12.4114

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
12400797 245 18342452681564654358
1420 336 18120372047318062138
14251705 54 18338233881181913815
14251717 144 17978226385441921963
14251757 5 17404886760214442870
14916288 52 18267866069054623998
20645476 183 17467378637227943668
20645477 70 17903343046895162767
21665056 4 17689150115286311693
232386 152 17760086216586501662
23500284 5 18342177769472149089
23530152 11 17256530149829911893
23557571 272 18200304399784863482
257057 1 18337660928249491272
474229 33 18339634668371657696
8199 65 17977383059780668740

> <PUBCHEM_SHAPE_MULTIPOLES>
266.41
5.75
3.61
0.99
0.88
0.3
0.2
-4.44
0.1
0.41
-0.19
-0.31
-0.31
0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
496.665

> <PUBCHEM_SHAPE_VOLUME>
164.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
