41042531
  -OEChem-04242404203D

 50 53  0     0  0  0  0  0  0999 V2000
   -4.7664   -2.7821   -0.0697 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5721   -1.6874    0.4490 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9442   -1.8183   -1.6228 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6914   -2.8146   -0.3367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8007    1.0037   -2.0705 O   0  5  0  0  0  0  0  0  0  0  0  0
   -7.4332    1.1359    0.0276 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5559    0.3173    1.4617 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.2035    0.4777    0.8042 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4608    0.8616    0.6839 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2711   -1.5049    0.8967 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5415    1.0054   -0.8439 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.8805   -0.8292    0.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5968    1.0159    2.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2970   -0.2974   -0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5847    1.5495    1.5906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8056   -0.1213    2.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5356    0.6029    0.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9081   -0.2905    1.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3240   -0.5353    0.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0745    1.8666    0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6513   -0.4101   -0.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5059    0.7644   -0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4019    1.9920   -0.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1903    0.8535   -0.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9589   -0.5071   -0.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2989   -1.6988   -0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4698   -1.6492   -0.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1082    1.8976   -0.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0022   -0.6481   -1.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1506    1.7598   -1.7075 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5960    0.4904   -2.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8354    1.0082    0.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5586   -1.5485    1.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6101   -1.2991    0.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1348    1.8393    2.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2826    0.2885    3.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0612    0.3428   -0.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8026   -1.1522   -0.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3029    1.9767    2.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2483    2.3544    0.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0818    0.6643    2.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5883   -1.0434    2.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9042   -1.5169    0.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4857    2.7733    0.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1366    1.7821    0.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8075    2.9832   -0.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7717    2.8929   -0.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3635   -1.6271   -1.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6163    2.6432   -2.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4076    0.3889   -2.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 27  1  0  0  0  0
  3 27  1  0  0  0  0
  4 26  2  0  0  0  0
  5 11  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
  7 32  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 22  1  0  0  0  0
  9 45  1  0  0  0  0
 10 18  2  0  0  0  0
 10 26  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 18  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 43  1  0  0  0  0
 20 23  2  0  0  0  0
 20 44  1  0  0  0  0
 21 24  2  0  0  0  0
 21 27  1  0  0  0  0
 22 25  1  0  0  0  0
 22 28  2  0  0  0  0
 23 24  1  0  0  0  0
 23 46  1  0  0  0  0
 25 26  1  0  0  0  0
 25 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 47  1  0  0  0  0
 29 31  1  0  0  0  0
 29 48  1  0  0  0  0
 30 31  2  0  0  0  0
 30 49  1  0  0  0  0
 31 50  1  0  0  0  0
M  CHG  3   5  -1   7   1  11   1
M  END
> <PUBCHEM_COMPOUND_CID>
41042531

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 -0.34
10 -0.66
11 0.91
12 0.5
13 0.5
14 0.37
15 0.37
16 0.56
17 0.1
18 0.44
19 -0.15
2 -0.34
20 -0.15
21 -0.14
22 0.1
23 -0.15
24 0.13
25 0.09
26 0.69
27 1.16
28 -0.15
29 -0.15
3 -0.34
30 -0.15
31 -0.15
32 0.45
4 -0.57
43 0.15
44 0.15
45 0.4
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.52
50 0.15
6 -0.52
7 -0.96
8 -0.84
9 -0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 10 donor
1 4 acceptor
1 5 acceptor
1 5 anion
1 6 acceptor
1 7 cation
1 7 donor
1 8 cation
1 9 donor
6 17 19 20 21 23 24 rings
6 22 25 28 29 30 31 rings
6 7 8 12 13 14 15 rings
6 9 10 18 22 25 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0272426300000001

> <PUBCHEM_MMFF94_ENERGY>
102.5198

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.115

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 7925622323787532803
10319926 262 9727640530948113008
10533779 47 12252170837314196752
10595046 47 18333732399236904720
10692045 39 10231766595383328556
10883706 89 9439142930916765208
11524674 6 16272204207010762447
117089 54 17832145296990199883
11991303 11 17988919011194134959
12166972 35 18272094924272568528
1361 2 18041001752395132254
13627175 4 16845569829196399959
13668630 136 15913320295478122533
13673619 4 15985389971670615160
13685833 64 14836405818334637192
13690498 29 18342737433896992413
13782708 43 16343696642722247409
14251764 18 10952045667495981936
14347424 109 10303812065155639850
14528608 73 18113056026280818456
14681490 219 17894631448554255028
14856354 85 18059860558750127969
15183329 4 18410858733326141400
15348495 7 9799682697732213868
15352257 5 17918277566689476655
15361156 5 18412262848793454751
1577012 14 17894345583793029649
16994733 274 16732695039394444773
21150785 3 18259989292549374638
21365058 113 17704072936138526536
21585481 104 18115027381488334324
21585481 151 11527955556333225260
21599406 157 18187636981797713470
21682296 61 16630525141917907337
21781051 124 17418375822092196990
2303208 19 17489582389581745731
23081809 10 17822003190436820176
23516275 100 17459475631828690932
23522609 53 17986702365888318208
23559900 14 18341882031352270697
23569943 247 14692027803581489844
24771293 8 16081374089658663542
249057 25 17750222630865352384
25269216 80 18114184185573119507
2748736 6 13984657057844386166
3004659 81 18340764837444350938
312425 54 11672059736143500948
34797466 226 18114183003918574944
394071 54 16370734742468325148
397638 26 10375330906611690899
4107672 100 18411420571236766193
439807 62 18201722816976892298
497634 4 18409730629964127285
504579 68 18411421687563714340
504843 32 14562817693905749753
513202 73 14836135333403862177
5265222 85 18335140929514614155
543368 44 16950281797961958033
5470011 282 18272097110758672932
58902169 19 18040436603434416678
59682541 52 18335425626312499310
86090 222 13686034107089735628
9962374 69 15266763486987830520

> <PUBCHEM_SHAPE_MULTIPOLES>
573.63
24.33
2.25
1.83
0.53
0.78
-0.29
-0.16
15.63
-0.44
0.41
1.58
-0.42
-1.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
1250.528

> <PUBCHEM_SHAPE_VOLUME>
312.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$