5280483
    alatis_inchified_mol

 79 80  0     1  0  0  0  0  0999 V2000
    1.8186   -3.0422    2.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5304   -4.3194    0.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3471   -4.3583    0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3266    2.0093   -1.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2342    4.3419   -0.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0445    1.8456    2.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3832   -1.7391   -2.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6928   -0.9992   -3.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8988   -2.4562    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4355   -1.3057   -0.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2851    2.2312    0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1714   -2.2030    1.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1199   -3.2155    0.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6999   -2.2752   -1.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8874   -0.0510   -1.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5826    1.7230    0.8064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4202    2.9708    1.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3794   -1.3309   -0.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9971    0.1502   -2.7607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0603    3.0656    1.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4461    3.4084    0.6846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229   -3.4573    1.6872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1992   -3.5456   -0.5212 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5525    1.0066   -0.1563 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1104    3.4574    0.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9385    1.4840    1.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2581    2.1905    0.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6815   -0.1767   -0.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9915    0.5621   -1.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6852    0.2446    0.9438 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2537    1.7757   -1.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2877   -0.4187    1.7817 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6566    2.4271   -1.8882 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6434   -2.4593    2.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3284   -2.4357    3.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2451   -3.9229    3.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8180   -4.7373   -0.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0447   -5.1621    1.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2747   -3.7392    0.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9807   -5.3298    0.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1295   -4.5449   -0.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7982   -3.8521    0.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0953    1.5011   -1.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8303    2.7546   -0.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6636    2.5376   -1.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4347    3.7438   -1.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0567    5.0534   -0.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3417    4.9431   -0.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0867    2.0588    3.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4520    2.7171    3.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6964    1.0126    3.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9240   -2.6346   -2.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6954   -1.3173   -4.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2108   -1.4741   -0.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4657   -2.9901   -0.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3142   -1.7860    0.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7755   -1.0071    0.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7046    1.3922   -0.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5321    2.8924   -0.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9534   -1.5754    0.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2779   -1.6044    1.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -4.1713    0.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5604   -2.6602    1.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3884   -2.5785   -2.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8726   -1.7645   -1.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0546    0.3828   -1.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6158   -0.3724   -1.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3194    1.0265    1.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1056    2.5576    1.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9702    3.8380    1.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2404    2.3114    2.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9246   -1.9262   -0.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4656    0.7096   -3.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0195    2.4284    2.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4473    4.0814   -0.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9240    4.0103    1.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0526   -4.0665    2.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7277   -4.1758   -1.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3023    0.4983    0.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  2 37  1  0  0  0  0
  2 38  1  0  0  0  0
  2 39  1  0  0  0  0
  3 40  1  0  0  0  0
  3 41  1  0  0  0  0
  3 42  1  0  0  0  0
  4 43  1  0  0  0  0
  4 44  1  0  0  0  0
  4 45  1  0  0  0  0
  5 46  1  0  0  0  0
  5 47  1  0  0  0  0
  5 48  1  0  0  0  0
  6 49  1  0  0  0  0
  6 50  1  0  0  0  0
  6 51  1  0  0  0  0
  7 52  1  0  0  0  0
  8  7  2  0  0  0  0
  8 53  1  0  0  0  0
  9 12  1  0  0  0  0
  9 54  1  0  0  0  0
  9 55  1  0  0  0  0
 10 15  1  0  0  0  0
 10 56  1  0  0  0  0
 10 57  1  0  0  0  0
 11 17  1  0  0  0  0
 11 58  1  0  0  0  0
 11 59  1  0  0  0  0
 12 22  1  0  0  0  0
 12 60  1  0  0  0  0
 12 61  1  0  0  0  0
 13  9  1  0  0  0  0
 13 62  1  0  0  0  0
 13 63  1  0  0  0  0
 14 10  1  0  0  0  0
 14 64  1  0  0  0  0
 14 65  1  0  0  0  0
 15 66  1  0  0  0  0
 15 67  1  0  0  0  0
 16 11  1  0  0  0  0
 16 68  1  0  0  0  0
 16 69  1  0  0  0  0
 17 25  1  0  0  0  0
 17 70  1  0  0  0  0
 17 71  1  0  0  0  0
 18  7  1  0  0  0  0
 18 72  1  0  0  0  0
 19  8  1  0  0  0  0
 19 73  1  0  0  0  0
 20 21  1  0  0  0  0
 20 74  1  0  0  0  0
 21 27  1  0  0  0  0
 21 75  1  0  0  0  0
 21 76  1  0  0  0  0
 22  1  1  0  0  0  0
 22  2  1  0  0  0  0
 22 77  1  0  0  0  0
 23  3  1  0  0  0  0
 23 13  1  0  0  0  0
 23 14  1  0  0  0  0
 23 78  1  0  0  0  0
 24  4  1  0  0  0  0
 24 15  1  0  0  0  0
 24 16  1  0  0  0  0
 24 79  1  0  0  0  0
 25  5  1  0  0  0  0
 25 20  2  0  0  0  0
 26  6  1  0  0  0  0
 26 30  1  0  0  0  0
 27 26  2  0  0  0  0
 27 31  1  0  0  0  0
 28 18  2  0  0  0  0
 28 30  1  0  0  0  0
 29 19  2  0  0  0  0
 29 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  2  0  0  0  0
 33 31  2  0  0  0  0
M  END

> <PUBCHEM_COMPOUND_CID>
5280483

> <PUBCHEM_CONFORMER_RMSD>
1.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.57
16 0.14
19 -0.28
2 -0.57
20 -0.29
21 0.14
22 0.28
23 -0.12
24 -0.12
25 0.47
26 0.09
27 0.09
28 0.47
29 0.14
30 -0.15
31 -0.15
32 -0.15
33 -0.15
67 0.15
76 0.15
77 0.15
78 0.15
79 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 12 hydrophobe
1 14 hydrophobe
1 2 acceptor
1 21 hydrophobe
3 15 17 18 hydrophobe
6 23 24 25 26 27 28 rings
6 26 27 30 31 32 33 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_CONFORMER_ID>
005092E300000003

> <PUBCHEM_MMFF94_ENERGY>
56.3803

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.618

> <PUBCHEM_SHAPE_FINGERPRINT>
10794284 68 17258196993164715896
10928967 22 18336838489505231689
11285246 1 18194149406380112884
11828532 37 18339361989335235503
15001296 14 18408878534491105321
15975801 100 17973174928502887652
17138139 8 18052555278787833710
17627616 140 17977393733270538143
19311894 1 18342471339519987231
20764821 26 18335988674285336057
21133410 62 18042704805928411889
21860390 5 17764865089152175990
22121540 332 17984691488719142600
23572383 38 18059000796233319197
24941158 1 16486966328211047330
354706 35 16969969953932502109
42767 46 18337397020174278943
437795 70 18129399123728837782
463206 1 18411420583767987321
474144 1 17971757666499077819
50080093 196 17048502541339008071

> <PUBCHEM_SHAPE_MULTIPOLES>
667.39
11.45
6.7
2.54
11.6
2.13
-0.41
0.63
-4.25
4.45
2.22
-4.04
0.6
0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
1345.753

> <PUBCHEM_SHAPE_VOLUME>
391

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
