3022846
 OpenBabel05082101313D

 51 52  0  0  1  0  0  0  0  0999 V2000
    1.1333   -1.4433   -2.0557 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9928   -0.0968   -2.2237 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1574    0.7247    0.5779 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0806    3.1196    0.1699 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4037    3.0275   -1.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7852    2.0601   -1.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0811    3.4625    1.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6580    2.1569    0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2602    2.8046    1.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9952    1.4826   -0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8046    1.8388    0.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9116    0.0168    0.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2754   -0.6151    0.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5826   -1.9153    0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9357   -0.4100    0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4758   -1.1804   -0.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4962   -2.9338   -0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9729   -2.4841    0.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1601   -0.7560    2.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2446   -2.3035    0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9292   -1.8791    2.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4713   -2.6529    1.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2564   -0.8388   -1.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8108   -1.1849   -3.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8507    3.9006    0.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1227    2.7199   -1.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0494    4.0273   -1.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4448    1.0277   -1.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3846    2.2900   -2.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0824    4.5472    1.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4969    3.1916    2.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9264    2.8626    1.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3997    1.5745   -1.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7091    2.0102    0.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9014    1.9019    0.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2416   -0.5067   -0.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4852   -0.0599    1.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1061    0.0629    0.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4884   -2.5678    0.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5222   -3.2906   -1.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6521   -3.7944    0.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0753   -3.2091    1.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7256   -1.7033    0.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1965   -2.9855   -0.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7408   -0.1603    3.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6726   -2.9142   -0.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1056   -2.1513    3.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0699   -3.5274    1.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1188   -1.7097   -3.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6596   -0.1128   -3.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6049   -1.5630   -4.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 23  2  0  0  0  0
  3 11  2  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 25  1  6  0  0  0
  5  6  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  2  0  0  0  0
 13 38  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  2  0  0  0  0
 16 23  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 21  1  0  0  0  0
 19 45  1  0  0  0  0
 20 22  1  0  0  0  0
 20 46  1  0  0  0  0
 21 22  2  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3022846

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
5
468
83
47
148
253
107
165
37
319
38
372
229
366
6
133
449
99
267
501
401
237
66
464
1
323
184
392
22
39
98
36
442
477
164
63
23
14
226
409
250
354
10
72
87
152
405
32
261
490
33
17
74
375
102
302
408
150
29
115
236
3
82
248
7
78
333
454
403
225
347
105
24
367
31
124
90
394
56
20
110
57
486
95
443
109
388
186
61
259
264
391
390
103
231
217
101
268
73
125
130
313
311
358
69
228
331
27
26
444
4
40
428
483
208
127
455
60
336
356
431
301
398
151
174
238
43
126
249
453
198
19
79
446
177
456
41
202
64
503
189
475
430
145
114
242
30
414
77
413
467
222
211
502
143
49
230
192
178
265
93
474
196
81
132
439
70
382
220
21
418
71
469
203
314
212
167
326
97
369
85
112
42
270
363
54
118
282
135
432
116
473
305
485
76
2
425
25
136
44
197
258
462
129
385
11
108
162
190
224
50
173

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.43
10 0.14
11 0.33
12 0.14
13 -0.29
14 -0.28
15 0.18
16 0.09
17 0.14
18 0.14
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 0.63
24 0.28
3 -0.63
32 0.15
35 0.06
38 0.15
4 0.06
45 0.15
46 0.15
47 0.15
48 0.15
6 0.14
7 0.14
8 -0.28
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
3 14 17 18 hydrophobe
6 15 16 19 20 21 22 rings
6 4 5 6 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
24

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
002E1FFE00000053

>  <PUBCHEM_MMFF94_ENERGY>
50.2436

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

>  <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 17314486194030799612
11725454 13 10708222804869117276
12363563 72 18410851028143983803
12553582 1 18339934722975756371
12596599 1 18200888287898954105
12633257 1 18270124509367212345
13533116 47 18195809798852872275
13726171 33 18198368206816438140
14674994 50 15223647031282981683
14863182 85 17902793294954723137
15003188 105 18044650034713001851
15664445 248 17752210745567805589
20600515 1 18267009562444804921
20775530 9 18408315601627837019
20905425 154 18338801237893158629
21421861 104 18337675346940000945
23557571 272 17984418529696598260
25222932 49 17832425676491338443
35225 105 17544153161760741062
484985 159 16815417689905296514
57359948 33 17169528900871400807
6823239 73 18058748990716265447

>  <PUBCHEM_SHAPE_MULTIPOLES>
477.19
8.11
4.66
2.39
12.23
2.34
1.62
-10.09
-1.98
0.91
-1.04
-2.72
-1.02
-0.68

>  <PUBCHEM_SHAPE_SELFOVERLAP>
984.026

>  <PUBCHEM_SHAPE_VOLUME>
272.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
