496579
  -OEChem-05221316433D

 44 45  0     1  0  0  0  0  0999 V2000
   -3.0441   -0.2050   -2.1979 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9797   -2.7430    1.2093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0488    0.6376   -0.0426 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4354   -0.5554    0.5464 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0533   -2.4175   -0.8191 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9793   -0.2194    0.4737 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0996   -0.0759    1.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6240    1.3439    2.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5844    1.5043    1.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6113    0.2241   -0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5230    0.5393   -1.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4453    0.1697    1.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4961   -1.9681    0.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6977    1.4247   -1.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6033    0.6163    0.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6985   -0.2214    0.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5597    1.8595   -0.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0952   -3.8187   -1.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7716    0.1923   -0.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6327    2.2731   -0.9261 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7386    1.4396   -1.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1941   -1.2504    0.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8552   -0.7808    2.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1821   -0.2604    2.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8000    2.0619    2.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1116    1.4992    3.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5863    1.1432    1.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6553    2.5384    0.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5559    0.1536   -1.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4570    1.2871    0.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8165   -0.4997    2.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9786    1.0156    1.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4037    2.4757   -1.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0331    1.2181   -2.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5291    1.2265   -0.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3415   -1.7570   -1.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7346   -1.1954    0.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7056    2.5188   -0.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8932   -4.1162   -1.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3624   -4.4177   -0.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8361   -3.9573   -1.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6326   -0.4570   -0.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6074    3.2446   -1.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5741    1.7616   -1.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 13  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 13  1  0  0  0  0
  5 18  1  0  0  0  0
  5 36  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 37  1  0  0  0  0
 17 20  2  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 21  2  0  0  0  0
 19 42  1  0  0  0  0
 20 21  1  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
496579

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
89
123
98
144
38
120
81
142
138
78
94
109
47
27
145
106
41
32
115
108
12
93
62
39
117
90
21
139
58
42
76
140
136
146
96
125
75
44
33
23
116
88
128
149
18
73
131
35
113
20
114
104
77
119
102
10
111
26
129
49
11
60
137
126
91
103
45
8
79
121
84
97
80
13
74
67
63
86
55
133
56
148
17
127
82
34
141
15
85
107
28
147
72
37
130
100
66
51
65
68
36
52
22
61
48
92
110
54
135
118
14
31
40
50
25
105
143
9
70
99
46
112
64
57
4
53
5
124
69
71
83
2
7
59
6
132
122
95
134
3
43
87
19
101
29
16
24
30

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.57
10 0.3
11 0.57
12 0.44
13 0.69
14 0.06
15 -0.14
16 -0.15
17 -0.15
18 0.3
19 -0.15
2 -0.57
20 -0.15
21 -0.15
3 -0.66
36 0.37
37 0.15
38 0.15
4 -0.66
42 0.15
43 0.15
44 0.15
5 -0.73
6 0.3
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 5 donor
5 3 6 7 8 9 rings
6 15 16 17 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
000793C300000001

> <PUBCHEM_MMFF94_ENERGY>
51.0553

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18260264183067446724
11221954 11 17534044299300309605
11370993 144 15357964651811491408
11725454 13 16951385686050392287
121448 382 17846490465422958227
12173636 292 18200609110271063848
12633257 1 15286177537512917648
12788726 201 17979347891745596170
13134695 92 17681821917584793314
133893 2 18125162632439140891
13583140 156 17603871134632073706
13681431 1 17835241151527188802
14178342 30 13695875809261474385
14251751 93 18336272361217891330
14289901 80 15575003913480849712
16752209 62 18126550439420285334
1813 80 17550954684966955846
18186145 218 18336275608418791360
19862831 5 17846489340283944865
21033648 29 17822569507814153188
21033650 10 16915412985879447456
21069387 34 16415211074464820388
21524375 3 18410016558758289306
22907989 373 17912370032478538022
231179 274 17822010900198703592
23402539 116 18059584581157593368
23557571 272 16371022758527265633
23559900 14 16009597824136495866
23598291 2 17630042642515077031
26353 1 16974473544400609102
3060560 45 18336256860859956230
474 4 18340213994159367097
4921388 177 15554456192973222073
56616090 89 13263539161407021001
57262259 84 17770220779878623231
59755656 520 18270415969494247346
633830 44 18269857353489868808
81228 2 17690277535738041738
90316 7 11386353863947269962

> <PUBCHEM_SHAPE_MULTIPOLES>
405.49
8.98
2.95
1.9
2.97
3.47
-0.04
-6.81
3.55
0.72
0.82
-2.19
-0.27
-0.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
833.918

> <PUBCHEM_SHAPE_VOLUME>
234

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$