122685
  -OEChem-10091914543D

 61 63  0     1  0  0  0  0  0999 V2000
    2.6737   -1.1364    0.4211 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5347    1.6471   -0.0736 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5140    3.0641    1.2503 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6590    0.9811    2.7910 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2290   -3.3074    0.3250 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7749   -2.4902   -1.7317 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408   -1.5915   -1.7537 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9216    2.3662   -2.1818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0095   -1.0396    2.6610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4831    0.8434   -1.6334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8836   -2.4235    1.1463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0559    2.1247    0.7650 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0278   -0.9862    0.0100 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1203    0.1077   -1.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8920    1.5132   -0.4969 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9192   -0.6799    1.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8191    1.7873    0.6903 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6829    0.7233    1.7816 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3898   -2.3160   -0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7886   -1.4394   -0.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6593    2.0837   -1.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4462   -1.5530    0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3171    2.1601   -0.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6103   -1.8462   -0.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7723    1.9668   -1.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9907   -1.9962   -0.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1574    2.0069   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3568   -1.4421    0.9940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9312   -2.6921   -0.9921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1807    1.4004   -1.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4453    2.6512    0.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6636   -1.5837    1.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2378   -2.8339   -0.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4918    1.4380   -0.9129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7564    2.6891    1.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6041   -2.2796    0.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7797    2.0824    0.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4727   -0.0194   -1.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1399    0.0925   -1.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1156    2.2641   -1.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9780   -0.7905    0.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7454   -1.4041    2.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8625    1.8299    0.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6994    0.7920    2.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6094    3.7242    0.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5562    0.3003    3.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4592   -4.1858   -0.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3818   -1.4101    1.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2820    2.3164    0.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4810   -2.0029   -1.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6653    1.7612   -2.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6535   -0.8759    1.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6633   -3.1307   -1.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9597    0.8948   -2.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6839    3.1525    1.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9608   -3.3777   -1.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9678    3.1971    1.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2360   -0.5892    3.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0978    0.4394   -2.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3917   -2.9309    0.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0641    2.6089    1.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 20  1  0  0  0  0
  2 15  1  0  0  0  0
  2 21  1  0  0  0  0
  3 17  1  0  0  0  0
  3 45  1  0  0  0  0
  4 18  1  0  0  0  0
  4 46  1  0  0  0  0
  5 19  1  0  0  0  0
  5 47  1  0  0  0  0
  6 19  2  0  0  0  0
  7 20  2  0  0  0  0
  8 21  2  0  0  0  0
  9 32  1  0  0  0  0
  9 58  1  0  0  0  0
 10 34  1  0  0  0  0
 10 59  1  0  0  0  0
 11 36  1  0  0  0  0
 11 60  1  0  0  0  0
 12 37  1  0  0  0  0
 12 61  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  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 18  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  3  0  0  0
 22 48  1  0  0  0  0
 23 25  2  3  0  0  0
 23 49  1  0  0  0  0
 24 26  1  0  0  0  0
 24 50  1  0  0  0  0
 25 27  1  0  0  0  0
 25 51  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 27 30  2  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 28 52  1  0  0  0  0
 29 33  2  0  0  0  0
 29 53  1  0  0  0  0
 30 34  1  0  0  0  0
 30 54  1  0  0  0  0
 31 35  2  0  0  0  0
 31 55  1  0  0  0  0
 32 36  2  0  0  0  0
 33 36  1  0  0  0  0
 33 56  1  0  0  0  0
 34 37  2  0  0  0  0
 35 37  1  0  0  0  0
 35 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
122685

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
179
118
163
82
158
104
166
173
94
203
49
27
139
197
34
84
59
174
184
200
165
155
11
99
28
117
48
154
190
188
149
127
177
153
199
30
63
201
92
67
47
65
16
90
31
128
105
6
189
206
145
120
96
23
136
132
207
76
112
141
162
213
110
41
77
45
29
198
160
209
161
116
33
10
122
93
204
196
147
78
98
156
131
109
4
57
194
159
134
185
19
73
87
74
142
214
191
32
129
123
114
195
119
170
2
53
44
50
151
97
169
75
148
15
175
210
152
26
103
36
22
133
187
106
42
115
171
66
146
85
18
54
157
143
8
113
37
205
192
208
52
43
167
80
71
61
108
3
150
193
130
20
126
180
46
14
138
88
182
21
125
79
212
51
55
69
178
70
25
168
176
144
107
186
7
17
137
39
102
183
62
124
72
111
89
211
86
181
164
5
64
58
135
9
140
81
83
202
101
172
91
40
13
100
12
24
60
95
121
38
68
35
56

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
52
1 -0.43
10 -0.53
11 -0.53
12 -0.53
13 0.34
15 0.28
17 0.28
18 0.28
19 0.66
2 -0.43
20 0.71
21 0.71
22 -0.14
23 -0.14
24 -0.18
25 -0.18
26 0.03
27 0.03
28 -0.15
29 -0.15
3 -0.68
30 -0.15
31 -0.15
32 0.08
33 -0.15
34 0.08
35 -0.15
36 0.08
37 0.08
4 -0.68
45 0.4
46 0.4
47 0.5
48 0.15
49 0.15
5 -0.65
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
58 0.45
59 0.45
6 -0.57
60 0.45
61 0.45
7 -0.57
8 -0.57
9 -0.53

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
16
1 10 donor
1 11 donor
1 12 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 donor
3 5 6 19 anion
6 13 14 15 16 17 18 rings
6 26 28 29 32 33 36 rings
6 27 30 31 34 35 37 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
2

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
51

> <PUBCHEM_CONFORMER_ID>
0001DF3D00000001

> <PUBCHEM_MMFF94_ENERGY>
104.9235

> <PUBCHEM_FEATURE_SELFOVERLAP>
81.275

> <PUBCHEM_SHAPE_FINGERPRINT>
11135609 12 18186801426570814789
11479125 193 15622808570143323360
11513181 2 18271533073688273206
11578080 2 17917416653722260858
12422481 6 18264791938191692385
12633046 712 16774079578695014355
13140716 1 18337675221779177292
14040221 97 18043807799921026109
15001296 14 18334573542559373537
15484559 13 17398077497355458421
15968369 153 18343864437884620045
17844677 252 18409454686620684583
19301679 30 18191034593751470835
20764821 26 18334870415151557053
21033648 144 18337099077707621060
21033648 29 18201990024024909858
23559900 14 18340208479912313926
23572383 38 18336255791075690781
24941158 1 16845029904794286862
3052486 1 18186806885268214500
3383291 50 18408319991622899459
338550 245 18261120707115403285
460360 51 18261966210018659271
5081480 168 16986344636727914468
508706 21 18040442109281659971
5104073 3 18409161108662809490
563151 74 17416659433555472746
56638632 10 16912543444840000152
57527585 103 17386863870875460443
653340 110 18341613745460457409

> <PUBCHEM_SHAPE_MULTIPOLES>
691.01
14.24
4.35
1.86
0.57
0.34
-0.57
0.42
-4.55
-1.86
0.27
0.64
-0.19
1.77

> <PUBCHEM_SHAPE_SELFOVERLAP>
1493.406

> <PUBCHEM_SHAPE_VOLUME>
374.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$