4320064
  -OEChem-09042103023D

 65 69  0     1  0  0  0  0  0999 V2000
    2.5848    1.7634    1.0391 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7172   -0.2606   -0.8170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2508    1.9085    0.7770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0130    2.3767    4.9501 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7524   -0.7268   -0.0844 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2355   -0.9090   -2.4551 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8563    0.6617   -2.2237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3105   -0.3991    1.1017 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3772   -4.3155    1.8693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1169   -4.5997    0.2398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0920   -5.5697    1.8602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8361    2.9297   -0.7228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9552   -1.4859   -2.3539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5834    0.7520   -2.2621 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5714    1.1285   -1.1153 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6501    1.9396   -0.3852 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1902    1.5971   -0.6619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526    1.8101    0.8274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3313    1.8881    1.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0442    1.5950   -0.8752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0809    1.9536    1.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2739    2.0655    2.9650 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7700    0.5819   -0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5966    2.2926   -1.9482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1359    2.1446    2.8583 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0409    2.1962    3.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8026   -1.0872   -1.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0519    0.2655   -0.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8783    1.9763   -2.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6060    0.9627   -1.7746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5660   -2.2744   -0.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7959    0.6295    0.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6741   -2.8791   -0.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5935   -2.7363    0.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0638    0.6618   -0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3710   -3.8514    1.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8965   -3.9941    0.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1260   -4.4804    1.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4109   -0.4373   -0.8752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8558    1.7901   -0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0468    1.8206   -0.7774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6018   -0.4068   -1.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4199    0.7220   -1.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6726    1.2601   -2.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4939    3.0120   -0.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0221    2.5663   -1.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6015    0.9102   -0.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1912    2.1087    3.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3429    0.0262    0.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0387    3.0825   -2.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1003    2.2514    3.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3040    2.5225   -3.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9442    2.4479    5.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4697   -2.4977   -1.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5736   -2.2677    0.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2125   -1.0974    0.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2113   -0.0618   -1.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7720   -1.3149   -0.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5874    2.6495    0.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0486   -5.0895    2.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6989   -4.1244   -0.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0077   -5.8695    1.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6165    2.7776   -1.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2706   -2.1713   -2.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6753   -0.0926   -2.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 19  1  0  0  0  0
  2 15  1  0  0  0  0
  2 27  1  0  0  0  0
  3 21  1  0  0  0  0
  3 32  1  0  0  0  0
  4 26  1  0  0  0  0
  4 53  1  0  0  0  0
  5 28  1  0  0  0  0
  5 56  1  0  0  0  0
  6 27  2  0  0  0  0
  7 30  1  0  0  0  0
  7 57  1  0  0  0  0
  8 32  2  0  0  0  0
  9 36  1  0  0  0  0
  9 60  1  0  0  0  0
 10 37  1  0  0  0  0
 10 61  1  0  0  0  0
 11 38  1  0  0  0  0
 11 62  1  0  0  0  0
 12 41  1  0  0  0  0
 12 63  1  0  0  0  0
 13 42  1  0  0  0  0
 13 64  1  0  0  0  0
 14 43  1  0  0  0  0
 14 65  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 44  1  0  0  0  0
 16 20  1  0  0  0  0
 16 45  1  0  0  0  0
 17 18  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 19  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  2  0  0  0  0
 22 48  1  0  0  0  0
 23 28  1  0  0  0  0
 23 49  1  0  0  0  0
 24 29  2  0  0  0  0
 24 50  1  0  0  0  0
 25 26  1  0  0  0  0
 25 51  1  0  0  0  0
 27 31  1  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
 29 52  1  0  0  0  0
 31 33  2  0  0  0  0
 31 34  1  0  0  0  0
 32 35  1  0  0  0  0
 33 37  1  0  0  0  0
 33 54  1  0  0  0  0
 34 36  2  0  0  0  0
 34 55  1  0  0  0  0
 35 39  2  0  0  0  0
 35 40  1  0  0  0  0
 36 38  1  0  0  0  0
 37 38  2  0  0  0  0
 39 42  1  0  0  0  0
 39 58  1  0  0  0  0
 40 41  2  0  0  0  0
 40 59  1  0  0  0  0
 41 43  1  0  0  0  0
 42 43  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4320064

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
224
477
282
36
513
566
306
578
445
360
470
155
113
318
401
329
474
9
461
96
248
359
443
453
285
512
234
364
83
367
27
210
305
571
450
253
272
107
561
232
116
572
255
3
518
216
50
485
86
383
189
158
457
71
65
288
499
33
164
426
531
32
85
510
525
423
6
105
41
262
567
579
22
302
313
148
351
197
387
506
495
149
180
127
557
141
97
552
263
21
120
465
94
540
497
537
24
384
347
177
291
112
4
398
31
139
43
326
98
548
296
527
532
23
64
243
123
38
30
244
104
378
165
204
437
44
257
405
333
487
328
11
206
144
208
63
410
10
117
406
68
505
79
39
14
517
82
435
28
175
319
377
150
325
184
12
345
16
293
162
18
269
292
34
76
2
115
74

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
61
1 -0.36
10 -0.53
11 -0.53
12 -0.53
13 -0.53
14 -0.53
15 0.28
16 0.42
17 0.14
18 -0.14
19 0.08
2 -0.43
20 -0.14
21 0.08
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 0.08
27 0.63
28 0.08
29 -0.15
3 -0.23
30 0.08
31 0.09
32 0.63
33 -0.15
34 -0.15
35 0.09
36 0.08
37 0.08
38 0.08
39 -0.15
4 -0.53
40 -0.15
41 0.08
42 0.08
43 0.08
48 0.15
49 0.15
5 -0.53
50 0.15
51 0.15
52 0.15
53 0.45
54 0.15
55 0.15
56 0.45
57 0.45
58 0.15
59 0.15
6 -0.57
60 0.45
61 0.45
62 0.45
63 0.45
64 0.45
65 0.45
7 -0.53
8 -0.57
9 -0.53

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
17
1 1 acceptor
1 10 donor
1 11 donor
1 12 donor
1 13 donor
1 14 donor
1 4 donor
1 5 donor
1 6 acceptor
1 7 donor
1 8 acceptor
1 9 donor
6 1 15 16 17 18 19 rings
6 18 19 21 22 25 26 rings
6 20 23 24 28 29 30 rings
6 31 33 34 36 37 38 rings
6 35 39 40 41 42 43 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
43

> <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>
998

> <PUBCHEM_CONFORMER_ID>
0041EB4000000001

> <PUBCHEM_MMFF94_ENERGY>
135.5674

> <PUBCHEM_FEATURE_SELFOVERLAP>
86.335

> <PUBCHEM_SHAPE_FINGERPRINT>
10032420 55 18201428169467522589
10119406 146 17770257936637259438
11007060 377 18269854111454679336
11991303 11 18116164426988239094
12156800 1 18267850865318627682
12539765 74 16588030073728924100
12977781 61 17097242483043140650
13383668 90 16805899484231734010
13636023 20 18270113496570633197
14068700 675 17909253694472133835
14931854 50 18273219677021749204
15351339 4 18271524191542592235
17138139 8 18131348618053332976
18681886 176 16630233767152550973
21133410 230 17972623210069111779
21133410 52 17975964372529596442
21927370 108 17467899780234495738
22393880 68 17917418866052872453
25019877 29 14201119019884709833
25223398 141 18043260239198623399
3383291 50 17632861949422125910
4058900 60 18334862684394942831
508180 173 17703225234306050247
5265222 85 18262808504392220428
563151 97 18265064543360232413
57527295 17 18272086038528370505
6376802 137 16558481837415723360
70634741 139 18050304845032705332

> <PUBCHEM_SHAPE_MULTIPOLES>
802.75
15.25
5.59
3.24
2.34
10.51
3.2
-9.93
-16.9
0.59
3.94
-0.33
-2.44
-1.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
1796.082

> <PUBCHEM_SHAPE_VOLUME>
420.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$