49839934
  -OEChem-05052404233D

 74 79  0     0  0  0  0  0  0999 V2000
    6.5131    0.5982   -1.8399 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3427   -1.6206    2.6948 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3479   -1.0013    3.2631 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0523   -2.2124    1.4884 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9961    4.1951   -1.0595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0454   -1.0557    0.0810 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6096   -2.7001   -1.7099 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6244    2.3094    0.2952 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3718    1.9395   -0.9344 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3995   -0.7871    0.3424 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1472   -1.3788   -1.1360 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9280   -2.9954   -1.1631 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1749   -1.8552    0.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2608   -0.6675   -1.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3940   -3.0892   -0.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4789   -1.9023   -2.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8405    0.1229    0.9208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8165   -3.8780   -2.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4535    0.6877    0.7655 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0289   -4.6718   -2.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3566    0.0732    1.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2741    1.8430    0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0804    0.6140    1.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9979    2.3840   -0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9011    1.7694    0.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5241   -1.1654    2.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2537    3.4521   -0.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1927    3.7922   -0.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1400    2.7886   -0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4970    3.1085   -0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6028    5.1155   -0.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4798    2.0678    0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9071    4.4319   -0.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9599    5.4353   -0.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4478    1.3064    1.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2781    0.9657   -0.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3632    0.1305    0.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4074    0.3118    1.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0680   -0.6324   -0.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8672   -2.4643   -0.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4177   -2.8975    0.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1011   -3.9429    1.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5673   -4.0097   -0.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1975   -4.5150    0.6977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9717   -2.1977    1.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0938   -1.2539    0.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1235    0.0062   -1.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3871   -0.1378   -1.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2690   -3.6039    0.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5353   -3.7680   -0.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5589   -2.5021   -2.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6797   -1.5635   -3.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5954    0.8938    0.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9975   -0.1139    1.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9335   -4.5292   -2.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9969   -3.5544   -3.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2955   -5.4056   -2.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9017   -4.0278   -1.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8383   -5.2364   -1.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1194    2.3322   -0.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2196    0.1412    1.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9412    3.2789   -0.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9045    1.8147    0.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8499    1.7443   -0.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1189    5.9133   -0.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9601    4.7015   -0.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2790    6.4660   -0.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7031    1.4678    2.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4153   -0.3038    2.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5764   -1.1595   -2.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5733   -2.4858    1.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7807   -4.3118    2.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4154   -4.4213   -1.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7452   -5.3308    1.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 36  1  0  0  0  0
  1 39  1  0  0  0  0
  2 26  1  0  0  0  0
  3 26  1  0  0  0  0
  4 26  1  0  0  0  0
  5 27  2  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 17  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  0  0  0  0
  8 25  1  0  0  0  0
  8 27  1  0  0  0  0
  8 63  1  0  0  0  0
  9 32  2  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 39  2  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 11 70  1  0  0  0  0
 12 40  1  0  0  0  0
 12 43  2  0  0  0  0
 13 15  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 16  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 17 19  1  0  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
 18 20  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 21 23  1  0  0  0  0
 21 26  1  0  0  0  0
 22 24  2  0  0  0  0
 22 60  1  0  0  0  0
 23 25  2  0  0  0  0
 23 61  1  0  0  0  0
 24 25  1  0  0  0  0
 24 62  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 31  2  0  0  0  0
 29 30  2  0  0  0  0
 29 64  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
 31 65  1  0  0  0  0
 32 35  1  0  0  0  0
 33 34  2  0  0  0  0
 33 66  1  0  0  0  0
 34 67  1  0  0  0  0
 35 38  2  0  0  0  0
 35 68  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 69  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 71  1  0  0  0  0
 42 44  2  0  0  0  0
 42 72  1  0  0  0  0
 43 44  1  0  0  0  0
 43 73  1  0  0  0  0
 44 74  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49839934

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
87
90
122
88
80
151
153
49
15
145
81
99
163
34
152
97
47
70
147
101
55
158
60
161
75
133
114
46
111
119
127
159
124
109
91
24
149
3
115
62
82
50
26
138
52
63
73
51
14
36
113
79
129
140
118
167
27
148
89
11
110
121
95
72
84
40
134
162
35
106
131
132
139
58
44
68
128
156
144
37
48
56
104
135
64
78
54
86
142
157
66
112
96
4
39
92
85
7
53
108
77
164
137
98
165
83
42
166
94
10
102
125
19
8
116
20
117
33
130
5
150
146
16
61
13
126
2
154
103
31
160
93
76
141
143
57
30
105
69
59
38
67
155
29
74
41
136
17
123
71
18
22
107
100
6
45
32
25
120
65
21
28
43
23
12
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
57
1 -0.08
10 -0.57
11 -0.58
12 -0.62
13 0.27
14 0.27
15 0.27
16 0.27
17 0.41
18 0.27
19 -0.14
2 -0.34
21 -0.14
22 -0.15
23 -0.15
24 -0.15
25 0.12
26 1.16
27 0.54
28 0.09
29 -0.15
3 -0.34
31 -0.15
32 0.31
33 -0.15
34 -0.15
35 -0.15
36 0.3
37 0.23
38 -0.15
39 0.46
4 -0.34
40 0.41
41 -0.15
42 -0.15
43 0.16
44 -0.15
5 -0.57
6 -0.81
60 0.15
61 0.15
62 0.15
63 0.37
64 0.15
65 0.15
66 0.15
67 0.15
68 0.15
69 0.15
7 -0.81
70 0.4
71 0.15
72 0.15
73 0.15
74 0.15
8 -0.55
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 11 donor
1 12 acceptor
1 5 acceptor
1 6 cation
1 7 cation
1 8 donor
1 9 acceptor
3 10 11 39 cation
5 1 10 36 37 39 rings
6 12 40 41 42 43 44 rings
6 19 21 22 23 24 25 rings
6 28 29 30 31 33 34 rings
6 6 7 13 14 15 16 rings
6 9 32 35 36 37 38 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
44

> <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>
02F87F3E00000001

> <PUBCHEM_MMFF94_ENERGY>
123.4247

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.142

> <PUBCHEM_SHAPE_FINGERPRINT>
117089 54 18334867074030984600
12061779 8 11530754934021541129
12124843 1 17313394469162672706
12559415 36 12541244491644502487
13974486 7 18411129213556313694
14931854 50 17385444315032463936
15152005 1 18411978065869273430
16990366 60 18409168771808222632
19301676 85 18262519333504320979
2026 5 18411703166419043987
21057603 238 17168147897377617539
21772523 7 14563686296246488678
21867126 195 18341612595406325726
22002106 203 18412818097649189234
23569943 247 18270965747996171635
25025965 108 18341044133997396915
25242607 90 18343301440649765016
25269216 80 13912892007789968177
3504750 166 18272093825541844433
406291 66 18343301504973820541
46848820 9 17915728980552486679
6201320 82 9871455565973219170
6204607 403 8069761706448837407
6289498 60 11455886915575822302
636783 213 18270675484773484559
9962374 69 18270682102901109020

> <PUBCHEM_SHAPE_MULTIPOLES>
846.79
39.07
7.93
2.04
23.01
2.02
0.46
-78.39
-10.98
5.27
-3.02
-4.05
-1.99
-5.83

> <PUBCHEM_SHAPE_SELFOVERLAP>
1847.264

> <PUBCHEM_SHAPE_VOLUME>
465.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$