5011700
  -OEChem-04252404593D

 54 56  0     1  0  0  0  0  0999 V2000
   -4.5821    1.5661    1.5262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8067    0.5779   -2.3856 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8542   -3.0297   -0.0623 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2391    1.9157   -0.9142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4190    0.9289   -0.1711 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5253   -0.3660   -0.5616 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7029    1.7820    0.1154 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7283    0.4705    1.8760 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3261    2.0293   -0.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3331    0.6410    1.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6147    2.9843   -0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3653   -0.8743    1.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7044    0.3050   -1.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7531   -0.7581   -0.8083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2323   -2.0069   -0.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9509    0.9559   -0.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3815    1.1930   -0.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4437   -3.1475   -0.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3693    0.5392    0.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0270    0.3152    0.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0355    1.6363    0.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0171    2.2849   -0.8568 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3593    2.5091   -0.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8559   -4.4500   -0.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0718   -0.4079    1.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4722    1.8971    0.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2750   -5.2003    0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2893   -4.2907    0.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1767    0.9077   -0.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6252    0.5050    2.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8727    2.9358   -0.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4056    2.1677   -1.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7074   -0.2295    1.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8424    1.5132    1.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2057    3.8760    0.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5949    2.8005    0.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7569    3.1992   -1.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3846   -0.9270    1.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7823   -1.6992    1.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4337   -1.0335    0.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1916   -1.1024   -0.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2797   -2.1869   -0.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5206   -0.5223    1.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5060    2.9705   -1.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8636    3.3679   -0.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8401   -4.8292   -0.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4158    0.1115    2.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4150   -1.2216    2.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9275   -0.8691    1.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0977    1.0643    0.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8391    2.8002    0.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6119    2.0455    1.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3423   -6.2701    0.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3229   -4.3749    0.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 13  2  0  0  0  0
  3 18  1  0  0  0  0
  3 28  1  0  0  0  0
  4 16  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 16  1  0  0  0  0
  6 41  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  3  0  0  0
 15 18  1  0  0  0  0
 15 42  1  0  0  0  0
 16 17  1  0  0  0  0
 17 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 24  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 25  1  0  0  0  0
 20 43  1  0  0  0  0
 21 23  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  2  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 27  1  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 27 28  2  0  0  0  0
 27 53  1  0  0  0  0
 28 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5011700

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.56
10 0.3
13 0.62
14 0.12
15 -0.11
16 0.54
17 0.09
18 0.09
19 -0.14
2 -0.57
20 -0.15
21 -0.14
22 -0.15
23 -0.15
24 -0.15
25 0.14
26 0.14
27 -0.15
28 -0.01
3 -0.28
4 -0.57
41 0.37
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
5 -0.66
53 0.15
54 0.15
6 -0.54
7 0.28
8 0.28
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 donor
5 3 18 24 27 28 rings
6 1 5 7 8 9 10 rings
6 17 19 20 21 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
004C78F400000001

> <PUBCHEM_MMFF94_ENERGY>
76.3687

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.601

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 18123464144503388587
10764073 3 17460307755174529717
11036077 51 18339921644468309958
11552529 35 17979911937067898522
12160290 23 17841738475263045519
12422481 6 18114180804779366178
12655364 131 18197199365662994763
12788726 201 18053935435820690726
12839892 36 18336274521892214523
13004483 165 17548982607682766335
13140716 1 18338516344122740358
13631057 29 17616244119995888476
14363568 33 18050289172449303914
14790565 3 18410012156295614940
14856354 85 16588598616383840616
14866123 147 18267022945689603658
14955137 171 18049730607441467390
15064986 96 18335985246738098938
15230672 131 18335996316061135622
15775530 1 17537147052272896405
15842332 3 17680999809710680084
15927050 60 18413669106369145190
16728300 4 18040710385739682587
17913733 40 18341341002637264361
17980427 23 17676780854983358861
1813 80 11602827873692566361
18785283 64 18192429671341782570
20642791 268 17339002936860992699
21033648 29 18342730845043270768
21120745 212 17472154241281483132
23419403 2 17537996970803374735
23559900 14 17825974536721971263
244849 19 17608085369971461365
283562 15 18269263742060834095
3493558 16 17049355242597000337
4403749 210 18336542836646453625
5104073 3 18124300856822451960
5171179 24 17688308984949432789
5385378 56 18268436724506389577
563151 74 18197795319004552601
58807428 26 18411698760024977038
5912855 24 17612040669572777178
59755656 520 18341610438615045740
6679774 75 18041289768687124578
79837 15 18338518654577625827
9981440 41 18410017624379709865

> <PUBCHEM_SHAPE_MULTIPOLES>
542.79
11.56
5.53
1.49
6.58
10.23
-0.22
-13.73
-5.23
-1.07
0.78
-0.81
-0.32
-0.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
1161.514

> <PUBCHEM_SHAPE_VOLUME>
300.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$