71499752
  -OEChem-04242400043D

 70 73  0     1  0  0  0  0  0999 V2000
   -0.1680    2.9830   -0.1522 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0240   -2.3994   -0.1014 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7360    1.8311   -1.9390 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5936   -1.8796   -0.9145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5926    0.3728    3.3854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5770   -2.0129   -1.6334 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3856   -0.5840   -0.6127 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6715   -0.8967    1.7652 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1592   -0.5066   -0.7559 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7533    1.6871    0.2552 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0525    0.9227    1.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    2.9475    0.8457 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7256    0.7755   -0.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3487   -0.3110    0.8291 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3168    3.6440   -0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2861   -1.1968    0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3697    2.6927   -0.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9009    1.2776   -0.9117 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7313    2.1578   -0.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2962   -1.1001    1.9704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2534   -1.4554   -1.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5655   -0.4463    2.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3008   -2.1313   -0.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1961    3.5034   -1.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0168   -0.4419    2.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3940    0.7879    1.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2380   -2.9852    0.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3071    0.5701   -0.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5802   -0.5063   -0.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0972   -1.5839   -1.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9357   -2.5650   -1.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1066    4.3943   -0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7201   -1.6880   -1.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5782   -3.2767    0.8462 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3645   -2.5803   -0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3323    1.5681    1.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7941    0.6196    2.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0460    2.6627    1.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6914    3.6659    1.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4426   -0.0032    0.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7052    4.0332   -1.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8063    4.5119    0.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2293    2.6737   -0.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7362    3.0802   -1.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6448    0.6590   -1.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3930   -1.2009    2.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5394   -2.1269    1.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -0.9265   -2.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6349   -2.2461   -1.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5452   -1.5648    1.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7732    2.6738   -1.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7414    4.0825   -1.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6891   -1.2810    1.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1029   -0.2033    3.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4081    1.0995    1.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7291    1.6191    1.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6240    1.4806   -0.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2741    0.3664   -0.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3446   -3.3578    0.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7564   -0.7682    0.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0139    0.4731   -0.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2998   -1.1531   -2.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0192   -2.0502   -1.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9119   -3.0655   -2.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9631   -3.3054   -0.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5508    3.8337    0.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5406    5.2205    0.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9091    4.8064   -0.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9275   -3.9146    1.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4316   -2.4830   -0.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 24  1  0  0  0  0
  2 16  2  0  0  0  0
  3 19  2  0  0  0  0
  4 23  1  0  0  0  0
  4 35  1  0  0  0  0
  5 22  2  0  0  0  0
  6 33  2  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 25  1  0  0  0  0
  8 50  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 19  1  0  0  0  0
 11 14  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 15  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 18  2  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 14 40  1  0  0  0  0
 15 17  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 17 18  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 20 22  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 23  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 23 27  2  0  0  0  0
 24 32  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 26  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 26 28  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 27 34  1  0  0  0  0
 27 59  1  0  0  0  0
 28 57  1  0  0  0  0
 28 58  1  0  0  0  0
 29 30  1  0  0  0  0
 29 60  1  0  0  0  0
 29 61  1  0  0  0  0
 30 31  1  0  0  0  0
 30 62  1  0  0  0  0
 30 63  1  0  0  0  0
 31 33  1  0  0  0  0
 31 64  1  0  0  0  0
 31 65  1  0  0  0  0
 32 66  1  0  0  0  0
 32 67  1  0  0  0  0
 32 68  1  0  0  0  0
 34 35  2  0  0  0  0
 34 69  1  0  0  0  0
 35 70  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71499752

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.43
10 0.2
13 -0.03
14 0.06
16 0.57
17 0.14
18 -0.29
19 0.66
2 -0.57
20 0.06
21 0.48
22 0.57
23 -0.04
24 0.28
25 0.3
27 -0.15
28 0.3
29 0.3
3 -0.57
31 0.06
33 0.57
34 -0.15
35 -0.01
4 -0.28
45 0.15
5 -0.57
50 0.37
59 0.15
6 -0.57
69 0.15
7 -0.47
70 0.15
8 -0.73
9 -0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 8 donor
5 4 23 27 34 35 rings
5 9 29 30 31 33 rings
6 10 12 13 15 17 18 rings
6 7 10 11 13 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
8

> <PUBCHEM_CONFORMER_ID>
0442FFE800000001

> <PUBCHEM_MMFF94_ENERGY>
51.5079

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.769

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 17605001493047863366
11607047 403 18056740247618829376
12107698 1 18335419011466608973
12166972 35 18201432575692557443
14068700 675 18201154352089998834
14114206 34 17531525370148938581
14340393 91 18263638481131321317
14400156 266 18130515236397047966
19315092 285 18060418032002763385
20028762 73 18201719514158183006
20775438 99 18120637283298200659
2132832 1 18131635581782282419
21756936 100 11386666121128852818
23559900 14 17530976790575522490
244849 19 17823144586565022491
24771293 8 18272934900133124730
4066623 53 18187635891002328485
45266715 3 18040988587671842466
469060 322 18199470961439694358
508706 21 17603303761363802405
513532 50 18263347248015235985
5171179 24 18339917130758583456
5326457 24 18202281441613462031
70251023 43 18408878512520506962

> <PUBCHEM_SHAPE_MULTIPOLES>
670.12
14.77
4.89
2.08
12.63
3.44
-1.38
-13.84
5.71
-4.78
1.18
2.21
-0.48
-1.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
1413.114

> <PUBCHEM_SHAPE_VOLUME>
372

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$