644173
  -OEChem-06042102423D

 41 43  0     1  0  0  0  0  0999 V2000
    4.5274    0.0876   -0.5780 P   0  0  2  0  0  0  0  0  0  0  0  0
    3.2407   -2.4328    0.2256 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.3090    1.0977   -0.7601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2351    3.8622   -0.2435 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7755    3.7706    1.5953 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1245    0.8764   -0.7473 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1869   -1.1373    0.4207 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4341    1.0687    0.3346 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1733   -0.3309   -1.8669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9676   -2.8421    0.7519 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5153   -3.2926    1.5663 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9968   -3.2771   -0.9267 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7996   -2.1198   -0.0497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8267    0.3073   -0.0903 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2802   -1.6369    0.9390 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0275    0.6708   -1.0660 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6342   -1.0529   -0.5666 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0738    2.6325    0.4614 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3018    2.5388    1.0946 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0668    1.4753   -0.5389 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1513    2.0235   -0.0542 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4197    1.3226    0.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1201    0.0024   -0.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3573   -0.7210    0.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3880   -1.1810    0.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7087   -1.7822    0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2701    0.0701   -1.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8751    2.5806    1.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2722    1.8075    1.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4786    1.7642   -1.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4113    2.8291   -0.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1777    0.4556    1.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0554    2.0049    0.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1144    3.8448   -0.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6711    3.6242    1.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3448   -0.7441    1.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8443    1.5515   -1.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9907    0.6489   -1.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8841    1.8297   -0.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9840   -4.1009    1.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5679   -4.0841   -1.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  2  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 18  1  0  0  0  0
  4 34  1  0  0  0  0
  5 19  1  0  0  0  0
  5 35  1  0  0  0  0
  6 22  1  0  0  0  0
  8 39  1  0  0  0  0
 10 26  2  0  0  0  0
 11 40  1  0  0  0  0
 12 41  1  0  0  0  0
 14 20  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 24  2  0  0  0  0
 15 25  1  0  0  0  0
 16 23  1  0  0  0  0
 16 27  1  0  0  0  0
 16 37  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 28  1  0  0  0  0
 19 21  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 21 22  1  0  0  0  0
 21 31  1  0  0  0  0
 22 32  1  0  0  0  0
 22 33  1  0  0  0  0
 23 25  2  0  0  0  0
 24 36  1  0  0  0  0
 25 26  1  0  0  0  0
 27 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
644173

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
326
131
549
621
54
62
293
182
583
3
509
487
257
125
71
336
510
563
450
637
580
153
339
503
192
394
229
435
45
177
378
69
169
73
641
275
91
616
63
301
457
414
388
212
197
346
11
467
39
362
217
536
423
502
315
387
36
121
530
376
168
44
157
57
311
490
7
418
393
586
469
117
236
38
105
85
252
506
604
476
56
9
334
416
215
10
302
263
489
600
171
13
359
482
97
442
262
160
162
570
205
173
595
129
494
615
484
430
111
22
650
537
161
79
32
404
601
156
225
150
213
273
81
386
472
219
25
527
270
127
49
19
64
282
242
312
470
331
598
243
180
118
16
395
172
280
390
561
5
165
528
340
407
523
443
269
31
357
67
140
427
76
290
286
103
4
187
546
445
524
55
319
184
35
237
199
436
8
371
295
190
431
191
34
391
232
367
14
134
204
23
33
557
466
139
24
123
370
17
128
137
114
109
289
92
347
303
648
581
2
587
474
441
130
21
649
196
152

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 1.51
10 -0.57
11 -0.77
12 -0.77
13 -0.7
14 0.05
15 -0.57
16 -0.53
17 -0.66
18 0.28
19 0.28
2 1.51
20 0.54
21 0.28
22 0.28
23 -0.07
24 0.04
25 0.14
26 0.87
27 0.44
3 -0.56
34 0.4
35 0.4
36 0.15
37 0.4
38 0.06
39 0.5
4 -0.68
40 0.5
41 0.5
5 -0.68
6 -0.55
7 -0.54
8 -0.77
9 -0.7

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
18
1 10 acceptor
1 11 acceptor
1 12 acceptor
1 13 acceptor
1 16 donor
1 17 donor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 8 acceptor
1 9 acceptor
3 14 15 24 cation
4 2 11 12 13 anion
5 14 15 23 24 25 rings
5 3 18 19 20 21 rings
6 16 17 23 25 26 27 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
0009D44D00000001

> <PUBCHEM_MMFF94_ENERGY>
9.0614

> <PUBCHEM_FEATURE_SELFOVERLAP>
91.566

> <PUBCHEM_SHAPE_FINGERPRINT>
114674 6 18194680590997869848
11796584 16 18114172051778304945
12553582 1 18272079526592753302
12596602 18 17131559439226119202
12760667 363 18342178825822892812
12788726 201 18339361842646340738
13402501 40 18335419118535225730
13631057 29 18340775862641100180
14251757 17 17967803912821704415
14790565 3 17618221703011920017
14840074 17 17775003509366737911
14866123 147 18123750847188469369
14931854 50 18261116240460367278
15352361 1 18410291393536257390
15664445 248 17822008761352924476
15927050 60 17549821535835390260
17492 89 18196933275855087646
17909252 39 18271532988263751386
21250096 35 18413387635496678735
21279426 13 18264199224036074317
2215653 11 18409439315612467535
23559900 14 18263074582312322285
239999 70 18271812350168663748
25222932 49 18270398433285736046
2871803 45 18410578383846906324
3004659 81 17967808319801268810
3421961 26 18269835487658689617
345986 75 17918274229567966193
463206 1 18266179615617442551
5283173 99 18042116579538689277
5309563 4 18340491170053513131
5486654 2 18266746977514990372
9709674 26 18267868277036449206

> <PUBCHEM_SHAPE_MULTIPOLES>
478.86
11.9
4.23
1.18
1.31
0.85
0.02
-8.68
2.99
-1.76
-1.51
-0.51
0.01
0.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
992.99

> <PUBCHEM_SHAPE_VOLUME>
276

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
