60397440
  -OEChem-04192418233D

 52 53  0     1  0  0  0  0  0999 V2000
   -3.7884   -1.9332    0.7556 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0793    0.1319   -1.4201 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1296   -3.0653   -1.6189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6609    4.0388    1.3633 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4889   -1.8296    0.1491 N   0  0  3  0  0  0  0  0  0  0  0  0
   -0.2862   -2.5399   -0.3045 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0808   -2.6362   -0.9771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8862   -2.5044    1.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5027   -0.4297    0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6523   -2.3029   -1.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7479    0.2042   -1.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3235   -2.1627    1.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2713    0.3291    1.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7618    1.5971   -1.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2854    1.7223    1.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5305    2.3563   -0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6057   -2.9033   -0.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0248    2.2748   -2.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3847   -3.0739    0.7649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9647   -0.3482    0.6277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6750    2.1184    0.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2184    0.4917   -0.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0663    0.0452    1.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5736    1.7250   -0.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4214    1.2785    1.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0027    3.4044    0.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6992    4.0120   -1.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1300   -3.7046   -0.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7611   -2.5051   -1.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2107   -2.2593    2.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8166   -3.5927    1.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3651   -2.9221   -2.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5236   -1.2619   -1.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9510   -0.3598   -2.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9926   -2.3902    0.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4622   -1.1105    1.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6512   -2.7558    2.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0543   -0.1205    2.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0246   -2.3409    0.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0999    2.3138    2.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5398    3.4422   -0.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1028    2.3574   -2.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776    1.7164   -3.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5905    3.2802   -2.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7660   -2.9135    1.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7565   -4.1026    0.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8577   -0.5893    2.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7985    2.3639   -1.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7267    1.5686    2.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1855    4.6506   -0.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4747    3.2299   -1.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5510    4.6104   -1.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2 22  1  0  0  0  0
  3 17  2  0  0  0  0
  4 26  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  6 39  1  0  0  0  0
  7 10  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 12  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 14  2  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 15  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 19  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 27  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60397440

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
51
109
133
12
181
26
135
171
38
187
23
71
103
115
131
178
167
87
74
95
157
7
125
139
27
179
137
168
81
75
14
33
5
117
30
121
8
132
43
183
64
31
155
143
49
141
72
182
130
17
162
70
41
108
134
28
79
107
152
159
123
173
156
3
148
90
48
113
100
116
147
93
128
67
140
56
47
106
83
163
184
18
97
36
42
177
102
158
175
88
180
166
92
150
185
170
73
44
126
122
98
54
35
89
39
52
118
55
50
144
169
25
174
149
57
37
62
80
112
82
77
96
86
29
186
129
154
165
65
4
145
45
9
59
105
142
127
66
136
114
94
10
53
63
176
21
110
161
172
124
101
6
40
78
60
46
160
19
1
85
91
76
61
68
13
32
138
22
164
120
11
119
34
84
151
15
111
188
16
20
24
146
104
69
99
153
58

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.33
10 0.3
11 -0.15
13 -0.15
14 -0.14
15 -0.15
16 -0.15
17 0.57
18 0.14
19 0.29
2 -0.19
20 0.1
21 0.09
22 0.19
23 -0.15
24 -0.15
25 -0.15
26 0.42
27 0.06
3 -0.57
34 0.15
38 0.15
39 0.37
4 -0.57
40 0.15
41 0.15
47 0.15
48 0.15
49 0.15
5 -0.84
6 -0.73
7 0.37
8 0.37
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 4 acceptor
1 5 cation
1 6 donor
6 20 21 22 23 24 25 rings
6 9 11 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0399978000000002

> <PUBCHEM_MMFF94_ENERGY>
73.2041

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18196381535185417151
10759866 29 18188214324476310182
12156800 1 11803718835723274411
12553582 1 18268999854758396225
12633257 1 18338805485573460827
13122387 1 16970552114778817613
13140716 1 18411697699031281907
14114207 22 15610383053467176034
14725015 67 18120077408735685001
17093844 170 16678941814429873776
17492 54 17322972490787724508
192875 21 18265603286988080551
20715895 44 18118672228786460205
22749437 52 18342173311053573915
238 59 18268146470315384429
25265897 201 16123022224029236999
3052486 1 18123187081101779084
35225 105 18201716271151133669
463206 1 18411972589933371257
469060 322 17609500788748432475
57091435 65 18265611164248109210

> <PUBCHEM_SHAPE_MULTIPOLES>
530.52
6.81
5.46
1.87
0.13
1.67
0.25
-2.48
-0.17
0.21
0.34
-0.97
0.08
-1.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
1091.09

> <PUBCHEM_SHAPE_VOLUME>
309.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$