69119265
  -OEChem-04252423183D

 39 39  0     1  0  0  0  0  0999 V2000
   -0.3600   -1.4085    1.9900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3836    2.6357    0.4898 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2050    2.5275   -0.6046 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0182    0.4215   -0.5524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6854   -0.6017    0.0796 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2827   -0.9222   -0.2181 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3792   -0.4349    0.9424 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1510   -2.4389   -0.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9455    0.8075   -0.1555 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0619   -0.2031    0.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -2.9542   -1.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1541    1.2440    0.6734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1603    1.0595   -1.6482 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4801    1.0674    0.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9720   -1.2598    0.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8084    1.2814   -0.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3002   -1.0459    0.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7185    0.2246   -0.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9717   -0.4266   -1.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7406    0.4908    1.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3803   -3.0087    0.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1192   -2.6797   -0.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8886   -0.8509    1.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1130    1.4500    0.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1195   -2.8633   -1.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8598   -4.0134   -1.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8925   -2.4063   -2.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0590    0.7034    0.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9797    1.0705    1.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9955    0.4633   -2.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2761    0.8240   -2.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3946    2.1128   -1.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7687    1.8896    0.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6755   -2.2612    0.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2669   -1.4868    2.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9987   -1.8781    0.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1558    2.8713    1.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4428    3.1300   -0.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4995   -0.4200   -0.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 35  1  0  0  0  0
  2 12  1  0  0  0  0
  2 37  1  0  0  0  0
  3 16  1  0  0  0  0
  3 38  1  0  0  0  0
  4 18  1  0  0  0  0
  4 39  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
  7 20  1  0  0  0  0
  8 11  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 24  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 16  1  0  0  0  0
 14 33  1  0  0  0  0
 15 17  2  0  0  0  0
 15 34  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 17 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69119265

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.68
10 -0.14
12 0.28
14 -0.15
15 -0.15
16 0.08
17 -0.15
18 0.08
2 -0.68
23 0.36
3 -0.53
33 0.15
34 0.15
35 0.4
36 0.15
37 0.4
38 0.45
39 0.45
4 -0.53
5 -0.9
6 0.27
7 0.42
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 1 donor
1 11 hydrophobe
1 2 acceptor
1 2 donor
1 3 donor
1 4 donor
1 5 cation
1 5 donor
6 10 14 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
10

> <PUBCHEM_CONFORMER_ID>
041EAD2100000001

> <PUBCHEM_MMFF94_ENERGY>
32.7809

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.752

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18335971047977183570
11578080 2 17559384962728411472
11715629 250 18262509424523677476
12173636 292 18272080651932233103
12500047 106 18131064944053555146
12788726 201 18195512904332178163
14251751 93 18410853287207565111
14251764 38 18053652857501875272
15295992 7 17968106329969604808
15534591 1 18334856143112583611
15775835 57 18333733490037336873
16752209 62 17845357994359149487
1741750 31 18342172284656214435
17834072 14 12823286888598932897
18186145 218 18261108543562013048
18785283 64 18052832355686891167
200 152 9655570790673853009
20645476 183 18343299254179114919
20671657 53 12823001041662026331
20871999 31 18201432627295351415
21250096 35 8718534005220353057
21501502 16 18336819913713367806
21524375 3 18336262362776268395
22094290 62 18334287635096681482
22182937 141 18260555562391313761
22907989 373 18056745749366148287
23402539 116 17988638562772362624
23402655 69 18410014347256248588
23419403 2 15653534547525801907
23557571 272 17772449416774958066
23559900 14 17918270957652290186
23598291 2 18336248094568577946
238 59 17466741002188524141
25 1 18187365402662516050
2637199 183 18338521833148317193
26918003 58 10952046753990845381
298252 57 18341894052570067339
53777708 50 18337665438160603670
58051976 100 18339643446425065215
59027123 10 18339645671729372830
69090 78 18410570686901573399
74978 22 18201431523377544720
7615 1 18116969247951133218
7832392 63 18410290341495999812
81228 2 18050547836822673875

> <PUBCHEM_SHAPE_MULTIPOLES>
341.97
8.28
2.75
1.25
1.53
0.64
-0.02
-5.18
1.27
-2
0.77
-0.74
0.36
-1.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
689.654

> <PUBCHEM_SHAPE_VOLUME>
201.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$