53364538
  -OEChem-04162402583D

 61 65  0     1  0  0  0  0  0999 V2000
   -2.9624    0.4877   -2.3374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0988    1.1981   -0.4059 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7683    0.8452   -0.4735 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6289    1.4322    0.7391 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3436    1.4073    1.0686 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4887    0.5938    0.8942 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1808    1.6321    1.7872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3215    2.3537    1.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8391    2.9495   -0.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1658    1.9002   -1.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3543   -0.6549    0.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9878    0.7965   -1.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5187   -1.8437    0.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0080   -2.6831    1.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2534   -2.1078   -1.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5283    0.5080   -0.9672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2315   -3.7866    0.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4771   -3.2116   -1.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3446    0.8503    0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9663   -4.0508   -0.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7600    0.6683   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3103   -0.3862   -0.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5926    1.5450    0.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5260    0.3127   -0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6933   -0.5639   -0.7619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9756    1.3670    0.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9605    0.1291   -0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6084   -0.6658    0.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6966    0.7613   -1.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9926   -0.8284    0.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8529   -1.3577    1.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0810    0.5987   -1.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7289   -0.1961   -0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5889    0.2666    1.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4387    2.3812    2.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5518    1.1658    2.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1445    1.6546    0.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7180    3.1479    1.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6812    3.3994   -0.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1249    3.7550   -0.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8906    1.1619   -1.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7437    2.3841   -2.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1417   -0.5000   -0.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8871   -0.9018    1.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2050   -2.4870    2.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6703   -1.4819   -1.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4004    0.0681   -1.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8331   -4.4399    1.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2761   -3.4209   -2.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3628   -4.9108   -0.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6893   -1.0939   -1.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1860    2.3758    1.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -1.3926   -1.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6107    2.0597    1.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    1.3846   -1.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5145   -1.4437    1.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3375   -0.6316    2.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1247   -2.0602    1.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5185   -1.9369    2.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6543    1.0908   -1.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8067   -0.3226   -0.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  2  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 34  1  0  0  0  0
  7  8  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8  9  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  9 10  1  0  0  0  0
  9 39  1  0  0  0  0
  9 40  1  0  0  0  0
 10 41  1  0  0  0  0
 10 42  1  0  0  0  0
 11 13  1  0  0  0  0
 11 43  1  0  0  0  0
 11 44  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 45  1  0  0  0  0
 15 18  2  0  0  0  0
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 16 19  2  0  0  0  0
 16 47  1  0  0  0  0
 17 20  2  0  0  0  0
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 18 20  1  0  0  0  0
 18 49  1  0  0  0  0
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 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 25  1  0  0  0  0
 22 51  1  0  0  0  0
 23 26  2  0  0  0  0
 23 52  1  0  0  0  0
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 24 27  1  0  0  0  0
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 26 54  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 55  1  0  0  0  0
 30 33  1  0  0  0  0
 30 56  1  0  0  0  0
 31 57  1  0  0  0  0
 31 58  1  0  0  0  0
 31 59  1  0  0  0  0
 32 33  2  0  0  0  0
 32 60  1  0  0  0  0
 33 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53364538

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 -0.57
10 0.3
11 0.14
12 0.64
13 -0.14
14 -0.15
15 -0.15
16 -0.3
17 -0.15
18 -0.15
19 0.17
2 -0.66
20 -0.15
21 0.05
22 -0.15
23 -0.15
25 -0.15
26 -0.15
28 -0.14
29 -0.15
3 0.56
30 -0.15
31 0.14
32 -0.15
33 -0.15
4 -0.42
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.23
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
6 0.3
60 0.15
61 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
5 3 4 5 16 19 rings
6 13 14 15 17 18 20 rings
6 2 6 7 8 9 10 rings
6 21 22 23 24 25 26 rings
6 27 28 29 30 32 33 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
1

> <PUBCHEM_CONFORMER_ID>
032E473A00000001

> <PUBCHEM_MMFF94_ENERGY>
98.4789

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.45

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18268709600985070728
10299344 5 18186523198557608008
11103572 155 18334297535725163018
11135926 11 18335976476810635934
11315181 36 16702297949570265713
11524674 6 17989485229934023055
11607047 191 18267597806499759273
117089 54 17245561336291388371
12082328 90 16298105363222968528
12522641 33 18042670721537716157
12643181 29 18341891879300433688
13782708 43 18339921636447814666
14040222 383 18411981369158085867
14118638 360 8142091952803928120
14856354 85 18410294726625889661
15021287 119 17385448730021207533
15183329 4 17168136863057643674
15230672 131 18335698283194350402
15348495 7 18130219458303535392
15352257 5 18408323298441560746
15361156 5 17967541206762724584
15444296 121 18343589538250119441
1577012 14 18186239537864341918
15799311 1 18260836998877108754
17093844 174 17846775208917260273
17324776 126 17553189313396586431
20771845 165 17826507770124200341
220451 1 18187081741953587936
23516275 137 17971771981699455882
23522609 53 18117303474017328220
249057 3 18409167710355162373
335507 130 17458349645968402148
3383291 50 17632569479519158391
397830 11 17845080943688656224
4073 2 18342174492680861032
4403749 210 17988070201671753990
44802255 64 17386273321762947071
4625314 4 18411705379466392140
484985 159 18338790234841457807
4918590 53 14404894813281070670
5104073 3 18272080652074742680
58083652 198 14692563322096216914
58260988 114 17024045911840922859
58902169 19 17821733840843980196
6009941 240 18201722834067039097
6691757 9 18342745105256767835
68570916 9 18188776166818994220

> <PUBCHEM_SHAPE_MULTIPOLES>
653.33
23.4
3.53
1.56
42.47
3.59
0.03
-2.08
-1.86
-9.2
-0.24
-0.64
0.12
-1.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
1432.5

> <PUBCHEM_SHAPE_VOLUME>
353.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$