49789756
  -OEChem-05042413533D

 42 44  0     0  0  0  0  0  0999 V2000
   -0.3822    0.3561    0.3886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5536    2.9326   -0.5634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2374   -2.3987   -0.7468 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8797    1.5313   -0.4534 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8636   -0.7539    0.8445 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1912    1.6720   -0.1959 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2961   -1.0904   -0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8567    0.1776    0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0821   -0.9278    0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0070   -1.9455   -0.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2702    0.5702    0.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8002   -2.3558   -0.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7982    1.0172    0.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2527   -0.4374    1.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7698    0.6630    0.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4359   -1.7271   -0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4837   -3.1954   -0.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8942   -3.3995   -0.6345 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2515    0.0454    1.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9917    1.9654    0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4125    0.7616    0.7562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2632    2.3715   -1.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8539    4.1676   -0.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8678   -2.5328   -0.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7170    2.0596    0.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8536   -1.3432    0.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3357   -0.1309    2.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7248    0.3339   -0.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8304    0.8477    0.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1483   -4.0363   -0.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1737   -0.2463    1.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2713   -4.3830   -0.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1491   -0.7409    1.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9382    1.8152    0.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0525    2.3285    1.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4105    0.6580    1.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7153    3.1662   -0.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0395    2.8026   -2.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5898    1.7654   -2.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3300    4.8714   -1.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8108    4.0350   -0.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9030    4.5811    0.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 20  1  0  0  0  0
  2 23  1  0  0  0  0
  3 16  2  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 22  1  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  5 31  1  0  0  0  0
  6 21  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  2  0  0  0  0
 11 19  2  0  0  0  0
 12 18  2  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 20  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
 18 32  1  0  0  0  0
 19 21  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49789756

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.28
10 0.09
11 -0.15
12 -0.15
13 -0.01
14 0.3
16 0.54
17 -0.15
18 -0.15
19 -0.15
2 -0.56
20 0.28
21 0.14
22 0.26
23 0.28
24 0.15
25 0.15
3 -0.57
30 0.15
31 0.37
32 0.15
33 0.15
36 0.15
4 0.31
5 -0.73
6 -0.71
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 5 donor
1 6 acceptor
5 1 7 8 9 13 rings
5 4 6 11 19 21 rings
6 7 9 10 12 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
02F7BB3C00000002

> <PUBCHEM_MMFF94_ENERGY>
40.8515

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.7

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17332803254443684286
10670039 82 18338812220129679932
11552529 35 17098346590296752042
12107183 9 18190165798934081266
12236239 1 18189895495588942832
12422481 6 18115019702287060824
12596602 18 17023184985118840601
12969540 114 16773793710092645824
14251764 75 17984145855974028209
14294032 229 18272374200673753843
14466204 15 18412537721788571840
14790565 3 18338237167201056448
1601671 61 18411982485743918488
16752209 62 18199464544774105714
21279426 13 18201445731794427110
23402539 116 18059292179678066846
23559900 14 18053663564411673483
3459 39 18129926945255281184
350125 39 18198625630455878099
469060 322 18122929756942433059
5104073 3 18263936445146981683
5385378 56 18200607907880973603
59755656 215 18271814476145917558
7226269 152 17917714643069926640
9862522 239 18410847772400439639

> <PUBCHEM_SHAPE_MULTIPOLES>
440.78
10.76
4.34
0.98
0.18
0.64
-0.02
10.04
1.34
-3.57
-1.78
0.3
0.18
0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
948.344

> <PUBCHEM_SHAPE_VOLUME>
246.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$