49878499
  -OEChem-05102404533D

 60 63  0     1  0  0  0  0  0999 V2000
    4.1580   -0.7919   -1.7223 S   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7864    1.4189    0.7221 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4388    2.0105    0.8765 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0528   -2.0945   -2.4577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0583   -0.1353   -0.0218 N   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5284    0.2848   -1.1595 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2844    1.6641    0.0433 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8937   -1.3316    0.2330 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3773   -0.9310    0.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2196    0.8644    1.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5893    0.1283    1.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6716    1.3156    1.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6366   -0.4628   -0.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7777   -2.3827   -0.8802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9311    0.5944   -0.9996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5339    0.7226   -0.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1636    0.3481   -0.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2344    0.7996   -0.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4810   -0.3613   -1.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8954    1.1461   -0.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0919   -0.8046   -1.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0094    3.1028    0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4056   -1.1537   -1.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5199    1.2461    0.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7352   -0.1766    0.9124 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6384   -1.1945   -0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4909    3.7591   -1.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1200   -0.4734    2.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9234   -2.5131    0.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3925   -1.7901    2.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2953   -2.8084    1.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5816   -1.8028    1.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7462   -0.5494   -0.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9844   -1.8110    0.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8715    0.4624    2.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6243    1.7600    0.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6349    0.4552    1.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3806   -0.3016    2.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7599    2.0286    2.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9848    1.8414    0.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1511   -0.5877    0.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4761   -1.4090   -0.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8847   -1.9286   -1.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5630   -3.1409   -0.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8281   -2.9241   -0.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0060    1.5916   -0.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3641    0.6417   -2.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2770   -0.2333   -1.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6475    2.0026    0.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6960   -1.4721   -1.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5490    3.5561    0.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9649    3.3642    0.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5723   -2.0517   -2.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2085    0.3117    2.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3170    4.8391   -1.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9623    3.3575   -2.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5620    3.5928   -1.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8596   -3.3284   -0.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859   -2.0209    3.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5116   -3.8342    1.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1 19  1  0  0  0  0
  1 26  1  0  0  0  0
  2 16  2  0  0  0  0
  3 24  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 48  1  0  0  0  0
  7 18  1  0  0  0  0
  7 22  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 12  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 15  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 17  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 49  1  0  0  0  0
 21 23  2  0  0  0  0
 21 50  1  0  0  0  0
 22 27  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 53  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 28  2  0  0  0  0
 26 29  2  0  0  0  0
 27 55  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
 28 30  1  0  0  0  0
 28 54  1  0  0  0  0
 29 31  1  0  0  0  0
 29 58  1  0  0  0  0
 30 31  2  0  0  0  0
 30 59  1  0  0  0  0
 31 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49878499

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 0.37
10 0.27
13 0.27
15 0.3
16 0.54
17 0.09
18 0.12
19 0.06
2 -0.57
20 -0.15
21 -0.15
22 0.3
23 -0.15
24 0.54
25 0.09
26 0.06
28 -0.15
29 -0.15
3 -0.57
30 -0.15
31 -0.15
4 -0.5
48 0.37
49 0.15
5 -0.81
50 0.15
53 0.15
54 0.15
58 0.15
59 0.15
6 -0.73
60 0.15
7 -0.48
8 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 6 donor
6 17 18 19 20 21 23 rings
6 25 26 28 29 30 31 rings
6 5 8 9 10 11 12 rings
7 1 7 18 19 24 25 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
02F915E300000004

> <PUBCHEM_MMFF94_ENERGY>
91.9659

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.692

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17418372498182842851
11607047 191 11675742112923999654
11719270 70 17847065471835038855
125118 31 17131840824646690249
12616971 3 18130781274596437805
13533116 47 18040996250062075848
13668630 136 15068344510606032203
13782708 43 17894345571367128791
14251757 52 12823292399416870987
14347424 109 18411133645286726136
15183329 4 11963383051694737229
15352257 5 17822013103786185947
15475509 35 17822282449680183842
1577012 14 18131071567452275557
18335252 114 10807931592296872922
1979834 28 17632857499730336502
20505436 4 18126848433584846772
21130935 74 18412262848530243571
21344244 78 18343010082879765688
21792934 111 17560803165941974537
2303208 19 17385716989837001285
23081809 10 18272651298989275397
23522609 53 17898603962880639301
23569943 247 17749945545545561771
24771293 8 16199567195566323384
34797466 226 15647340761712332413
3663271 9 18342737455582475003
4073 2 18190748733317342379
4093350 32 16343708702990857070
465052 167 18336539439864853422
5104073 3 18342177804169354515
59682541 52 13117998872932607538
6201460 15 16015190932745549578
68570916 9 18271242837494631911
9831232 110 16298660582298814347

> <PUBCHEM_SHAPE_MULTIPOLES>
609.26
23.5
3
1.95
56.02
1.28
-0.16
-8.08
-10.67
-5.12
-0.06
-2.47
-0.97
-2.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
1285.653

> <PUBCHEM_SHAPE_VOLUME>
341.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$