53304409
  -OEChem-05062406143D

 67 70  0     0  0  0  0  0  0999 V2000
    3.8042   -2.6798    0.3872 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7739   -2.6287   -1.5731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1441    1.4409   -0.2017 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5847   -1.9500    0.1770 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7865    2.6227    0.3661 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7864   -0.5641    1.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7601   -0.2427    2.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4496   -1.4245    2.9760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7372   -2.1007    3.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4970   -2.6563    2.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6332   -1.6658    1.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9638    0.2876   -0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9433    0.0190   -1.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4997    2.6970    0.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7418   -1.1269   -0.8757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4034    3.7227    0.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0656    3.2780    0.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0249    4.3248    0.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1362    0.8595   -2.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7156   -1.3970   -1.8333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3679    3.8602    1.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1173    0.5672   -3.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9081   -0.5633   -2.9375 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0778    2.1817    0.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5276    0.8997    0.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9559   -0.3137    0.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5154    0.9256   -0.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3719   -1.5014    0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9317   -0.2621   -1.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3599   -1.4755   -0.9780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8018   -2.6185    1.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7878   -2.5156   -2.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1385    0.5858    2.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8194    0.0802    1.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8757   -1.0777    3.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8218   -2.1524    2.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5107   -2.9126    4.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3629   -1.3765    3.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9696   -3.5361    1.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4914   -2.9868    2.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6570    1.4855   -1.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6530    2.6038    1.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4407    3.0610   -0.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6999    4.6855    0.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2944    3.8743   -0.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2317    2.3237    0.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1790    3.1069    1.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1191    4.5298   -0.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7426    5.2682    0.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5361    1.7511   -2.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3485   -2.2764   -1.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2761    3.7114    2.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1097    4.6502    0.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2634    1.2180   -3.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6763   -0.8000   -3.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8480    2.7730   -0.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0280    2.0192    1.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8365    2.9587    0.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1928   -0.2709    1.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9672    1.8646   -1.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7023   -0.1659   -2.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4611   -3.6438    1.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9273   -2.0473    1.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2074   -2.2498    2.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7242   -2.1311   -2.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4445   -1.9311   -3.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9948   -3.5270   -2.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  1 31  1  0  0  0  0
  2 30  1  0  0  0  0
  2 32  1  0  0  0  0
  3 12  1  0  0  0  0
  3 14  1  0  0  0  0
  3 41  1  0  0  0  0
  4 11  2  0  0  0  0
  4 15  1  0  0  0  0
  5 21  1  0  0  0  0
  5 24  1  0  0  0  0
  5 56  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8  9  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 10  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 11  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  1  0  0  0  0
 13 19  2  0  0  0  0
 14 16  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 20  2  0  0  0  0
 16 17  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 18  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 21  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 22  1  0  0  0  0
 19 50  1  0  0  0  0
 20 23  1  0  0  0  0
 20 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 23  2  0  0  0  0
 22 54  1  0  0  0  0
 23 55  1  0  0  0  0
 24 25  1  0  0  0  0
 24 57  1  0  0  0  0
 24 58  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 59  1  0  0  0  0
 27 29  2  0  0  0  0
 27 60  1  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
 29 61  1  0  0  0  0
 31 62  1  0  0  0  0
 31 63  1  0  0  0  0
 31 64  1  0  0  0  0
 32 65  1  0  0  0  0
 32 66  1  0  0  0  0
 32 67  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53304409

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
49
56
12
74
186
194
176
21
146
187
7
143
152
121
124
34
165
2
37
133
47
167
103
75
111
136
184
84
71
131
26
153
191
155
90
181
116
3
193
157
120
18
119
112
50
61
123
9
166
63
69
148
93
183
1
73
117
43
87
82
174
177
195
64
180
81
31
189
46
5
190
68
83
141
86
135
76
15
30
65
23
159
126
151
95
97
188
57
125
6
175
98
66
40
161
54
109
160
67
19
45
62
16
22
8
78
140
142
17
128
33
149
173
60
163
70
77
106
53
41
115
171
94
144
13
154
114
24
179
48
104
80
59
113
134
192
58
20
91
35
96
169
147
29
42
10
52
55
158
182
129
150
102
51
108
36
101
107
27
100
130
14
132
168
89
162
44
122
137
138
88
79
32
28
105
39
38
172
170
72
92
178
110
156
25
145
118
11
139
99
85
127
164
185

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.36
10 0.14
11 0.17
12 0.1
14 0.37
15 0.31
19 -0.15
2 -0.36
20 -0.15
21 0.27
22 -0.15
23 -0.15
24 0.41
25 -0.14
26 -0.15
27 -0.15
28 0.08
29 -0.15
3 -0.87
30 0.08
31 0.28
32 0.28
4 -0.62
41 0.4
5 -0.9
50 0.15
51 0.15
54 0.15
55 0.15
56 0.36
59 0.15
6 -0.14
60 0.15
61 0.15
7 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
1 4 acceptor
1 5 cation
1 5 donor
6 13 15 19 20 22 23 rings
6 25 26 27 28 29 30 rings
6 4 6 11 12 13 15 rings
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
032D5C5900000004

> <PUBCHEM_MMFF94_ENERGY>
105.7298

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.881

> <PUBCHEM_SHAPE_FINGERPRINT>
10169797 241 18411990165925893216
10319926 262 13325759338869901204
10556698 54 17682074930308931285
10928967 22 18059592299192426924
11763715 3 16916795127217902568
12124843 1 18261390031671806318
12166972 35 17632853144301058718
12202916 173 18120063308358754336
13383661 66 16682862200665379431
1361 87 18261401078169116618
14114211 68 17241316968373054659
14400156 350 17548131127140420961
14950920 106 14979947060902801212
15361156 5 18269289992763796980
15721738 15 18115289090862278426
16067689 391 17979938029280052454
16628084 112 17901663761806312677
19315092 285 16773225331290500657
20775530 9 18337961082435046712
23559900 14 17968373571466985133
23572383 38 18189041161362728784
4015057 19 18410568496478646385
42767 24 18057895632898373222
42767 28 17967535649433687834
46194498 28 17606980648231954072
508706 21 18259991452807375888
613672 6 18337943593159548872

> <PUBCHEM_SHAPE_MULTIPOLES>
631.86
16.82
4.86
3.12
13.49
4.62
-0.22
-10.89
-14.27
3.62
1.95
-4.06
-2.42
4.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
1342.163

> <PUBCHEM_SHAPE_VOLUME>
351.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$