53377453
  -OEChem-04192420233D

 72 75  0     1  0  0  0  0  0999 V2000
   -2.5986    3.0867   -1.5292 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1005   -1.6723   -1.3421 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3146    2.0329    0.5770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9947   -1.8037    1.6962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4165   -0.6712    0.9356 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0960    0.9350   -0.4513 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9007   -1.8673   -0.6292 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4504    0.8396   -0.9680 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0281    1.1058    0.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5183    0.4002    1.8958 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2898    2.5915    0.8981 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4603    0.6092    3.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320    2.7966    2.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9861   -3.2339   -0.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7227    2.0906    3.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100    0.2184   -1.6202 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5776   -4.2146   -1.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9849   -3.5284    0.9342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0525   -4.2357   -1.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6739   -3.8361    0.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9802   -1.1923   -1.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7772    1.4257   -0.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8095    0.9324   -2.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9224    1.1626   -1.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4890    1.6804   -1.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9215    2.9388   -1.8560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6007    1.4753   -0.9393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8414    0.9188   -0.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8247   -0.1866    0.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0568    1.4869   -0.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0236   -0.7238    0.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2555    0.9495   -0.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2389   -0.1558    0.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7113   -2.3239    2.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6137   -0.0314    0.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9902    0.6413    0.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4162   -0.6749    1.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5249    0.7549    2.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3645    3.1389    1.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7249    3.0576    0.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0112   -3.4255    0.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4114    0.0991    2.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0330    0.1496    3.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3457    3.8680    2.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2274    2.4130    1.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4540    2.2011    4.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7965    2.5714    3.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8707    0.1067   -2.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9469   -3.9423   -2.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9599   -5.2145   -1.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3039   -4.4185    1.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8734   -2.7083    1.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6554   -5.2199   -1.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6372   -3.5104   -1.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0288   -2.9499    0.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1202   -4.6309    0.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0004   -1.4013   -0.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5608    1.9720   -2.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1127    0.4412   -3.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6920    0.9407   -1.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3877    1.6451   -2.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8587    0.0840   -1.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3539    3.7539   -2.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8555   -0.5911    0.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1400    2.3294   -1.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1615    1.4378   -0.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8775   -3.1787    2.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1172   -1.5963    2.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1817   -2.7052    1.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4516   -0.5698    0.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7388   -0.1086   -0.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6714    1.0035    0.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  2 21  2  0  0  0  0
  3 22  2  0  0  0  0
  4 31  1  0  0  0  0
  4 34  1  0  0  0  0
  5 33  1  0  0  0  0
  5 35  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  6 22  1  0  0  0  0
  7 14  1  0  0  0  0
  7 21  1  0  0  0  0
  7 57  1  0  0  0  0
  8 25  1  0  0  0  0
  8 27  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 36  1  0  0  0  0
 10 12  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 13  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 15  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 15  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 41  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 21  1  0  0  0  0
 16 23  1  0  0  0  0
 16 48  1  0  0  0  0
 17 19  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 20  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 20  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 22 24  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
 24 25  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 25 26  2  0  0  0  0
 26 63  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 64  1  0  0  0  0
 30 32  2  0  0  0  0
 30 65  1  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
 32 66  1  0  0  0  0
 34 67  1  0  0  0  0
 34 68  1  0  0  0  0
 34 69  1  0  0  0  0
 35 70  1  0  0  0  0
 35 71  1  0  0  0  0
 35 72  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53377453

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.08
14 0.3
16 0.36
2 -0.57
21 0.57
22 0.57
24 0.24
25 0.05
26 -0.11
27 0.33
28 0.05
29 -0.15
3 -0.57
30 -0.15
31 0.08
32 -0.15
33 0.08
34 0.28
35 0.28
4 -0.36
5 -0.36
57 0.37
6 -0.66
63 0.15
64 0.15
65 0.15
66 0.15
7 -0.73
8 -0.57
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 7 donor
1 8 acceptor
5 1 8 25 26 27 rings
5 14 17 18 19 20 rings
6 28 29 30 31 32 33 rings
6 9 10 11 12 13 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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>
2

> <PUBCHEM_CONFORMER_ID>
032E79AD00000001

> <PUBCHEM_MMFF94_ENERGY>
95.5449

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.754

> <PUBCHEM_SHAPE_FINGERPRINT>
10169797 241 18338795620334755666
10794284 68 17537445398767679972
11070050 100 18059840806010651552
11443803 9 17605009168761057708
11578080 2 17914620708065813028
12128747 34 18126847088838271301
12342043 65 18269841904518964116
12422481 6 18262222400602513562
12596602 18 16988562450713331367
13402501 40 18188220831309896983
13533116 47 18341619170716016431
14068700 686 18336262357996803908
14725015 67 17970906661837836803
15183329 4 17167865275232830409
15347590 135 18131623508698142896
15419008 42 17752183025937651901
15968369 26 18043794408428332742
17909252 39 18267867172976789658
18681886 176 18114192947438305388
19301679 30 18187086118815763677
1979834 28 18408884040222278289
21133410 38 18058996381086463671
21779490 81 16630256861671789011
23559900 14 18115874005473208293
238918 7 18336261327241296578
25222932 49 16371872796473271112
3004659 81 17385733512502602757
3178227 256 18201149980694226674
3383291 50 18040721416070202011
38570 142 15625663954912962288
4173938 306 18042382726088240013
437795 51 18202567276862667116
550186 83 17604150432202893490
613672 6 18186794799483847693
653340 110 17982722267140143206
86090 222 18410018723216383346

> <PUBCHEM_SHAPE_MULTIPOLES>
685.71
17.05
4.98
2.6
30.7
5.6
1.53
-2.63
7.41
-4.9
-0.9
-3.92
-1.12
5.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
1432.417

> <PUBCHEM_SHAPE_VOLUME>
392.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$