73395
    alatis_output_mol

 77 81  0     1  0  0  0  0  0999 V2000
    1.1942    3.3830   -0.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2908    2.8905    1.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9352    1.5138   -0.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0787    1.9607    0.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8586   -0.4240    0.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6319   -1.5045   -1.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6422   -0.2437    0.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3066   -1.5445   -1.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0415   -4.6751    1.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6245    2.8593   -0.4509 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3251    0.3213   -0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5862   -0.6690   -0.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0021    0.0232    1.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5502   -1.9269   -2.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0441   -1.9834   -2.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6122    1.2155    1.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0836   -0.1636   -0.8714 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8271   -0.6464   -0.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5700   -3.3614    0.6879 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7793   -1.5010   -1.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6014    3.9391   -0.9366 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7833   -2.8536    1.4706 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0367    3.4156   -0.8743 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2224   -1.4810    0.9603 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3511    2.8433    0.5090 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0372   -0.5199    0.8680 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2966    1.8210    0.9289 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8540   -1.1638    0.1455 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9186   -5.0765    0.4918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5135   -0.7135    2.5863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4477   -2.7553   -3.1752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0517   -2.7425   -3.1422 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3160    4.2912   -2.2882 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8589   -3.7771    1.3237 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9378    4.4786   -1.1760 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1885   -0.9585    1.8736 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3529    3.8906    1.4805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7291    1.6629    1.8099 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9846    2.3886    0.8518 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7481   -0.2651    0.2257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9959   -0.1864    0.0662 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5107   -2.4053    0.7567 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4266    0.6439    0.1390 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1335    4.2250    0.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8210    3.7096   -1.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5252    2.6085    0.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1708    3.0941    1.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6417    2.8114    0.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6007    3.7289    1.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5307    2.1048   -1.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4986    2.8950   -0.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3811   -1.3479    1.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5595   -1.8428   -1.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6729    0.4081    1.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1207   -1.5090   -2.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5372   -2.3094   -0.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7115   -4.5475    2.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7973   -5.4650    1.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6182    2.0135   -1.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8262    0.5558   -1.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8223   -3.5256   -0.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5108    4.8505   -0.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5495   -2.7917    2.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1836    2.6467   -1.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7301   -1.5649   -0.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3539    2.4005    0.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7107   -0.2664    1.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4750    1.5984    1.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1551   -1.3046   -0.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5958   -5.9109    0.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9627   -1.5048    2.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3223   -2.9285   -3.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3638    3.4830   -2.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0657   -3.8490    0.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8404    4.1209   -1.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7579   -0.8456    2.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6220    3.5031    2.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  2 47  1  0  0  0  0
  2 48  1  0  0  0  0
  2 49  1  0  0  0  0
  3  4  2  0  0  0  0
  3 50  1  0  0  0  0
  4 16  1  0  0  0  0
  4 51  1  0  0  0  0
  5 13  1  0  0  0  0
  5 52  1  0  0  0  0
  6 14  1  0  0  0  0
  6 53  1  0  0  0  0
  7 18  2  0  0  0  0
  7 54  1  0  0  0  0
  8 15  1  0  0  0  0
  8 55  1  0  0  0  0
  8 56  1  0  0  0  0
  9 57  1  0  0  0  0
  9 58  1  0  0  0  0
 10  1  1  0  0  0  0
 10 59  1  0  0  0  0
 11  3  1  0  0  0  0
 11  5  2  0  0  0  0
 12  6  2  0  0  0  0
 12  7  1  0  0  0  0
 13 16  2  0  0  0  0
 17  8  1  0  0  0  0
 17 11  1  0  0  0  0
 17 60  1  0  0  0  0
 18 20  1  0  0  0  0
 19  9  1  0  0  0  0
 19 61  1  0  0  0  0
 20 14  2  0  0  0  0
 20 15  1  0  0  0  0
 21 10  1  0  0  0  0
 21 62  1  0  0  0  0
 22 19  1  0  0  0  0
 22 63  1  0  0  0  0
 23 21  1  0  0  0  0
 23 64  1  0  0  0  0
 24 22  1  0  0  0  0
 24 65  1  0  0  0  0
 25 23  1  0  0  0  0
 25 66  1  0  0  0  0
 26 24  1  0  0  0  0
 26 28  1  0  0  0  0
 26 67  1  0  0  0  0
 27 25  1  0  0  0  0
 27 68  1  0  0  0  0
 28 69  1  0  0  0  0
 29  9  1  0  0  0  0
 29 70  1  0  0  0  0
 30 13  1  0  0  0  0
 30 71  1  0  0  0  0
 31 14  1  0  0  0  0
 31 72  1  0  0  0  0
 32 15  2  0  0  0  0
 33 21  1  0  0  0  0
 33 73  1  0  0  0  0
 34 22  1  0  0  0  0
 34 74  1  0  0  0  0
 35 23  1  0  0  0  0
 35 75  1  0  0  0  0
 36 24  1  0  0  0  0
 36 76  1  0  0  0  0
 37 25  1  0  0  0  0
 37 77  1  0  0  0  0
 38  2  1  0  0  0  0
 38 16  1  0  0  0  0
 39 10  1  0  0  0  0
 39 27  1  0  0  0  0
 40 12  1  0  0  0  0
 40 28  1  0  0  0  0
 41 17  1  0  0  0  0
 41 18  1  0  0  0  0
 42 19  1  0  0  0  0
 42 28  1  0  0  0  0
 43 26  1  0  0  0  0
 43 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
73395

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
101
133
121
211
190
200
205
93
141
128
165
246
106
185
21
191
130
210
57
235
197
186
227
157
247
251
252
44
52
96
64
174
72
33
94
214
233
225
156
244
117
152
215
241
153
249
236
144
60
20
187
135
222
161
182
24
231
223
41
201
148
86
230
213
181
212
126
111
183
82
228
122
87
248
129
70
48
145
91
208
167
173
69
163
150
240
209
103
131
155
136
166
229
196
75
160
65
243
98
68
238
245
189
179
147
250
149
226
178
159
55
112
97
220
204
74
239
67
234
59
217
51
180
76
28
108
140
124
107
73
195
80
90
123
81
162
203
29
171
39
78
151
84
172
116
50
49
146
47
176
125
199
194
46
114
92
89
104
35
26
56
83
219
142
66
154
168
224
61
164
77
115
113
25
100
202
169
137
242
58
18
45
237
37
177
63
170
38
139
184
192
134
198
216
99
119
109
232
206
15
188
40
62
36
193
95
42
120
105
79
110
85
102
11
175
218
158
27
71
118
9
17
31
207
16
127
88
132
19
143
1
22
54
6
53
12
34
43
10
30
32
23
3
14
2
138
13
221
8
7
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
55
1 -0.56
10 -0.68
11 -0.36
12 -0.53
13 -0.57
14 -0.53
15 -0.36
16 0.28
17 0.28
18 0.28
19 0.56
2 -0.56
20 0.56
21 0.28
22 0.28
23 0.28
24 0.28
25 0.28
26 0.28
28 0.08
29 -0.15
3 -0.56
30 -0.15
31 0.08
32 0.09
33 0.42
34 0.08
35 0.06
36 0.42
37 -0.14
38 -0.15
39 -0.15
4 -0.36
40 0.08
41 -0.15
42 0.08
43 0.28
5 -0.68
59 0.4
6 -0.68
60 0.4
61 0.4
62 0.4
63 0.4
64 0.4
65 0.15
66 0.15
7 -0.68
70 0.15
71 0.15
72 0.45
73 0.15
74 0.45
8 -0.68
9 -0.68

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
26
1 1 acceptor
1 10 acceptor
1 10 donor
1 11 acceptor
1 12 donor
1 13 acceptor
1 14 donor
1 15 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 8 donor
1 9 acceptor
1 9 donor
6 11 31 32 33 35 36 rings
6 2 16 17 18 20 22 rings
6 28 29 30 31 32 34 rings
6 3 19 21 23 24 25 rings
6 37 38 39 40 41 42 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
43

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
25

> <PUBCHEM_CONFORMER_ID>
00011EB300000005

> <PUBCHEM_MMFF94_ENERGY>
148.3131

> <PUBCHEM_FEATURE_SELFOVERLAP>
132.121

> <PUBCHEM_SHAPE_FINGERPRINT>
10190108 129 18333730218026962868
10554248 39 17988351586411629437
11475781 23 15554444102471231803
11765517 15 18271805688258202423
1200032 147 17987255458790976243
12422481 6 18335976511312857837
13540713 5 18129646612940915871
13726171 33 17559400364322735803
13782708 43 16588012498912659907
14114211 80 17682683170877254260
14118638 360 18199176477159720143
14294032 229 17273981410483546223
14394314 77 18270958076051464217
14395042 70 17895776057396271652
14400156 96 18261391183155824221
14747282 540 17846219895706660849
15131766 46 18267584796047085581
15439362 3 18265614467874908404
15684973 49 17417234567941496583
15773879 134 18261108583013999187
16992779 147 18335702784298854240
19302320 297 18342461396665636665
19309040 13 18337957921074924302
21647283 7 18412551986108107193
21927370 108 18044923581823539274
24771293 8 18197753658169726610
249057 25 18129364030089190951
3178227 256 18334008372904354754
397830 11 17894633695185224897
4112364 45 18413111645821037501
4144715 1 18113907031370165673
44880568 143 12319738038854204627
4516262 110 18191012607101798029
6058803 2 18056453244708498598
6636735 143 17821444639532274787
68570916 9 18410574020403038547
86090 222 17168997677040341003
9896288 288 17979358877950205551

> <PUBCHEM_SHAPE_MULTIPOLES>
796.88
21.93
6.37
2.28
43.21
1.33
1.1
14.91
-14.84
-13.54
0.64
1.81
-1.29
-5.77

> <PUBCHEM_SHAPE_SELFOVERLAP>
1721.562

> <PUBCHEM_SHAPE_VOLUME>
431.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

