49791092
  -OEChem-04242416043D

 47 50  0     1  0  0  0  0  0999 V2000
   -4.1076   -1.7942   -0.9957 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6367   -1.5344    1.6743 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0753    3.4606   -0.2459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896    3.7471    0.3947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8422   -3.4910    1.2431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2060    2.6995   -1.5172 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4512    2.5620    1.4708 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3603   -5.2320   -0.1693 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4222    1.3602   -1.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1607    2.8658   -1.1921 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2897    1.1655   -0.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6436    2.3802    0.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7938    0.0118    0.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2131    3.1668   -0.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4743   -1.2942   -0.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6339    0.1368    1.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284    1.4156    2.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6159    2.8427   -1.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3645   -1.9895    0.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2769   -1.8604   -1.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1549    1.6758   -0.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0573   -3.2508   -0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9699   -3.1218   -1.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8600   -3.8171   -1.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3857    0.4589   -1.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4243    1.8081    0.9034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0990   -3.9770    0.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8859   -0.6257   -0.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9249    0.7237    1.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1557   -0.4932    0.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5203    0.7432   -1.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9790    1.1379   -2.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2832    3.3666   -2.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0623   -0.7320    2.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9462    2.2318   -2.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5810    1.5484    2.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1402    2.9300   -2.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7797    3.7816   -0.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7429   -1.5408    1.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1456   -1.3319   -1.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5956   -3.5616   -2.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820   -4.7900   -1.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1791    0.3435   -2.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2475    2.7496    1.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1345    0.8262    2.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1657   -5.7561    0.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1872   -5.6987   -0.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 30  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4 14  2  0  0  0  0
  5 27  2  0  0  0  0
  6 14  1  0  0  0  0
  6 18  1  0  0  0  0
  6 35  1  0  0  0  0
  7 12  2  0  0  0  0
  7 17  1  0  0  0  0
  8 27  1  0  0  0  0
  8 46  1  0  0  0  0
  8 47  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 14  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  2  0  0  0  0
 16 34  1  0  0  0  0
 17 36  1  0  0  0  0
 18 21  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 22  1  0  0  0  0
 19 39  1  0  0  0  0
 20 23  2  0  0  0  0
 20 40  1  0  0  0  0
 21 25  2  0  0  0  0
 21 26  1  0  0  0  0
 22 24  2  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 25 28  1  0  0  0  0
 25 43  1  0  0  0  0
 26 29  2  0  0  0  0
 26 44  1  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
 29 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49791092

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 -0.19
10 0.34
11 -0.14
12 0.39
14 0.57
16 -0.15
17 0.16
18 0.44
19 -0.15
2 -0.19
20 -0.15
21 -0.14
22 0.09
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 0.54
28 0.19
29 -0.15
3 -0.36
30 0.19
34 0.15
35 0.37
36 0.15
39 0.15
4 -0.57
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.37
47 0.37
5 -0.57
6 -0.73
7 -0.62
8 -0.8
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 4 acceptor
1 5 acceptor
1 6 donor
1 8 donor
5 3 9 10 11 12 rings
6 15 19 20 22 23 24 rings
6 21 25 26 28 29 30 rings
6 7 11 12 13 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
4

> <PUBCHEM_CONFORMER_ID>
02F7C07400000001

> <PUBCHEM_MMFF94_ENERGY>
84.1857

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.711

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 17691076778118291152
114674 6 18266170639235325556
12553582 1 17976821978333187151
12712778 12 16890593438890255770
12788726 201 16182693703800727780
12978246 48 18120655992222520139
13122387 1 16679218886928066511
1361 2 18337957913118388747
14150022 121 16686795132341432832
14251757 5 16970841286216091006
14279260 333 17181386798063880766
14725015 67 18114743742270138811
17974551 9 17126755432459601232
19734167 9 17912634997748928960
1979834 28 18337686324902711921
20764821 26 18263368005502551822
20775438 99 17687420678717967261
20775530 9 17904488398080939969
21133410 38 18202004348368381123
21133410 58 18118107303512644687
22113638 7 17831570243184642797
23536364 44 17333673582458508126
238918 7 18268128921427322170
24941158 1 16484756357168208270
3737641 26 17908720440075129502
437795 70 13085903674054030055
4403749 210 18119495896098193160
463206 1 17545887023110317202
5309563 4 18265625290532760503
6287921 2 18341341049718666091
6433294 58 17544755629866488918
66674814 147 17762305387517835143

> <PUBCHEM_SHAPE_MULTIPOLES>
570.29
8.26
6.53
1.68
6.85
3.6
0.3
1.44
1.62
-2.9
-0.34
-0.13
-0.34
2.7

> <PUBCHEM_SHAPE_SELFOVERLAP>
1265.598

> <PUBCHEM_SHAPE_VOLUME>
305.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$