46180761
  -OEChem-05102419363D

 55 57  0     0  0  0  0  0  0999 V2000
    9.6135   -2.0995   -0.8095 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0044   -4.3922    1.2260 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7385    2.8827    0.4225 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0048   -2.3503    0.9852 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8529   -2.9013   -1.5270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0617    1.2702    0.1043 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9721   -1.8423   -1.2701 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4157    0.1166   -0.2478 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8965    2.1260   -0.8136 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8861    1.2397   -0.8141 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7752   -0.2050    0.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2318    0.2447    0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8131    0.9767    0.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1955   -0.9306    0.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3514    0.5627    0.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6598   -0.5063    0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3681    1.7243    0.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6157   -1.6640    0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1261    2.0395    0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5325    2.1764   -0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3619    1.4178   -0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0608    3.4201    0.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8050    1.5368   -0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4672    3.5571    0.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2313    4.1788    0.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1153    0.2519    0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2164   -1.0091   -0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6977   -2.1590    0.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5394   -0.9886   -0.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3436   -2.1178   -0.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5020   -3.2882    0.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8250   -3.2677    0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5501   -0.9653    0.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6245   -0.6704   -0.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3893    0.6944    1.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4493    1.0177   -0.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0586    1.7467   -0.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9520    1.4377    1.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0195   -1.3969   -0.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9886   -1.7023    0.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0849   -0.1628    0.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2167    0.0733   -0.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8621   -0.0721    1.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8772    0.2754   -0.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9268    0.2709   -0.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3915    0.3416   -0.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8562    3.9728    0.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3669    4.1675    0.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1817    5.2538    0.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5276   -0.5157    0.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7567   -1.2236   -2.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6778   -2.2329    0.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9815   -0.1135   -1.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4510   -4.1469    0.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2191   -3.5957   -1.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 31  1  0  0  0  0
  3 17  2  0  0  0  0
  4 18  2  0  0  0  0
  5  7  1  0  0  0  0
  5 55  1  0  0  0  0
  6 17  1  0  0  0  0
  6 19  1  0  0  0  0
  6 45  1  0  0  0  0
  7 18  1  0  0  0  0
  7 51  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 10  2  0  0  0  0
  9 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
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 13 37  1  0  0  0  0
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 16 18  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 21  2  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 46  1  0  0  0  0
 22 25  1  0  0  0  0
 22 47  1  0  0  0  0
 23 26  2  0  0  0  0
 24 25  2  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 31  1  0  0  0  0
 28 52  1  0  0  0  0
 29 30  2  0  0  0  0
 29 53  1  0  0  0  0
 30 32  1  0  0  0  0
 31 32  2  0  0  0  0
 32 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46180761

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
49
5
22
111
87
107
51
104
54
50
3
113
102
96
109
6
79
2
100
78
73
88
58
34
9
56
46
65
42
15
89
7
95
76
62
19
36
55
52
32
60
93
26
8
83
66
63
24
53
105
61
112
99
108
44
39
20
59
43
98
82
33
23
12
71
37
74
103
101
80
45
91
16
38
57
18
114
90
31
29
110
72
85
10
94
47
11
86
14
48
70
81
40
30
25
13
75
84
92
77
41
64
68
97
35
28
17
21
27
69
67
106
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.19
10 -0.42
15 0.06
16 0.06
17 0.57
18 0.57
19 0.12
2 -0.19
20 0.05
21 -0.15
22 -0.15
23 0.17
24 -0.15
25 -0.15
26 -0.3
27 -0.02
28 -0.15
29 -0.15
3 -0.57
30 0.19
31 0.19
32 -0.15
4 -0.57
45 0.37
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.44
50 0.15
51 0.37
52 0.15
53 0.15
54 0.15
55 0.4
6 -0.55
7 -0.39
8 0.59
9 -0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 acceptor
1 4 acceptor
1 6 donor
1 7 donor
3 11 13 15 hydrophobe
3 12 14 16 hydrophobe
5 8 9 10 23 26 rings
6 19 20 21 22 24 25 rings
6 27 28 29 30 31 32 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
6

> <PUBCHEM_CONFORMER_ID>
02C0A99900000001

> <PUBCHEM_MMFF94_ENERGY>
68.1725

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.671

> <PUBCHEM_SHAPE_FINGERPRINT>
10066227 49 18409449224555576355
10168742 298 17822299024692572015
10258705 36 18043541719183283835
10411042 1 18411703158141053856
10533779 1 8069737469404846246
10533779 47 14764076606227635444
11386260 185 16732991958757087189
11421887 45 8502073108005943934
11607047 74 18263930015734816156
11672396 167 18412824699462088653
12539765 74 11314300642978062185
12592606 108 18410294696824992169
13248334 5 18194684997773024208
13692115 27 18272941483743944080
14026016 60 17895187783772347451
14202775 3 18263368144392874427
14617042 71 9007061271149898587
15152005 1 18121217581010035690
15198563 99 16660355953738053885
15247644 1 18266179617432574387
19841028 212 18411699902285727201
20165401 70 18341891922514130039
2026 5 18411136914495550143
20609170 85 11314900972913165738
20609170 94 18270689676722147774
20771845 140 16845578616593888397
20982279 24 17968957370230586875
21130991 4 18409164389833622699
21895431 317 18342739603251609863
23522609 53 17906209220850121052
23523787 8 15357988849942522976
23523788 1 17345481384268948748
24893989 43 18343026550333316614
25242607 90 18131063831477599545
2835820 83 18411983533426113007
2851757 41 18340775861750050406
3711267 37 8142088702125504503
406291 66 18412545379488056097
439807 62 18408326587742658364
44389302 135 17704078387443379359
474113 269 18411418410862525873
54039377 194 18412544302200403015
5718773 13 18410013191741526712
57676310 108 17487633931943600054
57828716 42 18412267226030027686
6204607 403 10737275832930735111
6327066 14 8790591607785314960

> <PUBCHEM_SHAPE_MULTIPOLES>
601.48
41.01
5.22
0.86
108.37
0.08
0.1
-59.89
6.86
-6.67
-0.71
0.68
-0.48
-2.79

> <PUBCHEM_SHAPE_SELFOVERLAP>
1273.767

> <PUBCHEM_SHAPE_VOLUME>
336.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$