46094815
  -OEChem-05122418393D

 51 52  0     1  0  0  0  0  0999 V2000
    0.6366    0.7307    1.0587 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1422   -3.8615   -0.4740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8660   -2.7430   -0.5960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4470    0.4413   -0.2422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6875    2.3045    0.9388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7788    0.0409    0.2860 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2984   -0.0181    1.4433 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3680   -0.1470    0.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9039   -0.4191    0.9962 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1507    0.7542   -0.8915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7130   -0.8382    2.6717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4735   -1.6374    0.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0849   -1.6269    0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4931   -0.4009    0.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0494    2.2115   -0.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3706    3.1814   -1.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6516   -2.7519   -0.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3109    4.6258   -0.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5783    2.8594   -2.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3121    1.3317    0.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7572    1.5121    0.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4770   -5.0479   -0.9826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5830    2.6061    0.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5625   -6.1442   -1.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8623    2.1801   -0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7271    0.8562   -0.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2784    1.0277    1.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4257   -1.1880   -0.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3516    0.0865    0.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0017    0.6198   -1.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2562    0.4070   -1.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9777   -0.7377    3.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6800   -0.4974    3.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8032   -1.9040    2.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1334   -2.4890    0.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6334    2.5175    0.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4295   -0.6564   -0.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2751    4.9264   -0.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8829    4.8076    0.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7255    5.2647   -1.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7781    3.6076   -3.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8168    1.8909   -2.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5068    2.8803   -2.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2816   -5.3559   -0.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8945   -4.8427   -1.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3033    3.5895    0.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1224   -7.0678   -1.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0019   -6.3454   -0.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3828   -5.8406   -1.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7694    2.7647   -0.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4093    0.1093   -0.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 14  1  0  0  0  0
  2 17  1  0  0  0  0
  2 22  1  0  0  0  0
  3 17  2  0  0  0  0
  4 21  1  0  0  0  0
  4 26  1  0  0  0  0
  5 20  2  0  0  0  0
  6 14  1  0  0  0  0
  6 20  1  0  0  0  0
  6 37  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 12  2  0  0  0  0
 10 15  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 15 16  2  0  0  0  0
 15 36  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 25  1  0  0  0  0
 23 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 26  2  0  0  0  0
 25 50  1  0  0  0  0
 26 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46094815

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
76
45
41
59
67
48
82
70
28
66
83
47
17
38
80
39
71
77
79
55
25
75
32
24
14
63
49
46
31
86
27
35
37
65
87
62
23
13
74
73
26
42
72
54
9
53
15
81
29
69
12
84
30
50
61
85
52
43
78
6
40
44
8
18
57
16
60
5
58
56
33
34
11
22
4
64
68
21
20
36
7
10
51
2
19
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.08
10 0.14
12 -0.15
13 -0.09
14 0.1
15 -0.29
16 -0.28
17 0.81
18 0.14
19 0.14
2 -0.43
20 0.71
21 0.05
22 0.28
23 -0.15
25 -0.15
26 -0.01
3 -0.57
35 0.15
36 0.15
37 0.37
4 -0.28
46 0.15
5 -0.57
50 0.15
51 0.15
6 -0.49
7 0.18
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 11 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
3 16 18 19 hydrophobe
4 7 8 10 15 hydrophobe
5 1 9 12 13 14 rings
5 4 21 23 25 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
4

> <PUBCHEM_CONFORMER_ID>
02BF59DF00000001

> <PUBCHEM_MMFF94_ENERGY>
37.4378

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.672

> <PUBCHEM_SHAPE_FINGERPRINT>
10940486 97 18411412947970359690
12788726 201 17976815711781327834
13583140 156 17458634405751335856
14117953 113 18192704545112028261
14251757 5 18052821643674477879
14790565 3 18339082695926980645
15297060 5 18273221893235429920
16090146 7 18200612336160547808
17980427 23 18194656350825209624
18681886 176 18409726245097800704
20739085 24 18121771738541987738
21033648 144 17967529099519170325
21049683 271 17693945094460114974
22149856 69 18272100340948437977
23366157 5 17977952276508522363
23558518 356 17681560560698789512
23559900 14 18123191208396422219
23598288 3 18191586565177698290
245318 6 17896055371693559845
340366 18 18409173199576178030
474 4 18334578988698971041
57527585 21 16814350524108314316

> <PUBCHEM_SHAPE_MULTIPOLES>
510.46
10.37
7.02
1.61
11.75
10.33
0.23
-12.57
-0.15
-1.99
-4.84
-2.24
-0.17
-2.73

> <PUBCHEM_SHAPE_SELFOVERLAP>
1041.185

> <PUBCHEM_SHAPE_VOLUME>
298

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$