4922
  -OEChem-06042102313D

 50 50  0     1  0  0  0  0  0999 V2000
   -1.0364   -1.7763    1.3316 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0372   -0.2598   -1.6442 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9092    4.1739    0.1957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2495    3.5422   -0.1173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6046   -0.7957   -0.0624 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8428    0.0186    0.6278 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5352    0.4479    0.5870 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3977   -0.8136    0.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8660    1.3791    1.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4541   -1.9811   -0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0921    0.3057   -0.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4566   -1.9693    1.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6362    0.1885   -2.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0065    2.6360    1.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3328   -3.2135    1.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1215    1.3435   -3.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5511   -0.3143   -0.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2100    3.4766    0.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9546   -0.7010   -0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5644   -1.5530   -1.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6472   -0.2080    0.7718 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8965   -1.9202   -1.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793   -0.5751    0.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6038   -1.4312    0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6777    0.9588   -0.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7178    0.8501    2.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9258    1.6593    1.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8163   -2.8687    0.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9704   -2.0657   -1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7629    1.2588   -0.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1876    0.3206   -0.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9255   -1.8855    2.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0981   -1.0832    1.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5434    0.1436   -2.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0006   -0.7515   -2.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2410    3.2569    2.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0652    2.3649    1.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2491   -0.1462    1.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9094   -3.3060    0.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0365   -3.1632    1.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7254   -4.1163    1.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2150    1.3916   -3.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7766    1.2175   -4.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7378    2.2981   -2.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0260   -1.9452   -2.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2090    0.4858    1.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7755    4.7224   -0.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3829   -2.5872   -1.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5329   -0.1886    1.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6414   -1.7158    0.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 17  2  0  0  0  0
  3 18  1  0  0  0  0
  3 47  1  0  0  0  0
  4 18  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 38  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  9 14  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 15  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 16  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 18  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 45  1  0  0  0  0
 21 23  2  0  0  0  0
 21 46  1  0  0  0  0
 22 24  2  0  0  0  0
 22 48  1  0  0  0  0
 23 24  1  0  0  0  0
 23 49  1  0  0  0  0
 24 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4922

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
62
53
85
104
98
79
31
57
107
76
115
97
73
15
103
23
118
44
58
119
83
61
86
71
2
5
102
66
121
93
72
67
54
68
74
78
27
114
96
87
64
91
45
65
100
94
81
20
80
13
117
59
19
101
105
47
52
33
30
16
29
108
110
4
48
41
46
49
43
36
14
22
82
26
9
50
111
42
35
90
84
122
40
7
75
112
21
77
12
28
39
89
55
116
106
60
51
92
25
17
32
6
56
11
38
120
70
88
109
95
3
24
10
113
37
8
69
34
18
99
63

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.57
10 0.3
11 0.3
14 0.06
17 0.54
18 0.66
19 0.09
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
3 -0.65
38 0.37
4 -0.57
45 0.15
46 0.15
47 0.5
48 0.15
49 0.15
5 -0.66
50 0.15
6 -0.73
7 0.36
8 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 15 hydrophobe
1 16 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 donor
3 3 4 18 anion
6 19 20 21 22 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0000133A00000001

> <PUBCHEM_MMFF94_ENERGY>
44.1289

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.729

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17823973443050946901
11045515 52 18410578400404432753
11578080 2 17530974604996838852
12293681 160 17906707243086167949
12623949 98 17832719233110735243
13673619 4 18188215411509523451
14251757 17 17968641783626955316
14341114 328 14405185088456315146
14713325 29 16950850202470967819
14840074 17 17274823601207354684
17357779 13 18130489865260338936
1813 80 18058468615019184075
18785283 64 17978793737684100521
20600515 1 17917446348757094322
21049683 271 18046359792231073076
21304303 282 17760345713693676652
23175994 123 18412822499668589487
23402539 116 18130219363703166166
23419403 2 18265600156067938701
23557571 272 18058449803358047600
298252 57 16516237414827498405
3286 77 18266467684059587843
3380486 145 17203038604296034793
59755656 520 17902794063669148549
621550 5 18187936139760825439
6913067 236 17415526945015901474
81228 2 18055940730317838560

> <PUBCHEM_SHAPE_MULTIPOLES>
460.47
10.24
3.95
2.12
6.81
4.22
-1.57
-11.43
-0.34
-2.79
1.35
-2.11
0.63
2.66

> <PUBCHEM_SHAPE_SELFOVERLAP>
924.149

> <PUBCHEM_SHAPE_VOLUME>
268.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
