24746310
  -OEChem-05082406563D

 35 35  0     1  0  0  0  0  0999 V2000
   -0.0680   -2.9952    1.1151 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5320    1.4582    1.7355 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8469    1.5357   -0.7123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1319   -0.3933   -0.5366 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3572    0.3075   -0.1520 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7321   -1.3359    0.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4466   -2.0704    0.0963 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0695    1.4156    0.8734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0024    0.8953   -1.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6996   -1.1059   -0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1096    2.4837    0.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0965   -0.2558    0.9159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3594   -1.0670   -1.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1535    0.6332    0.7198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4161   -0.1779   -1.5407 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8132    0.6722   -0.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0812   -0.3952    0.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5188   -2.0865    0.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5938   -0.8517    1.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6228   -2.6545   -0.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2828   -0.9031   -1.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0142    1.9017    1.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6724    0.9931    1.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3415    0.0951   -2.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8791    1.4997   -1.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3119    1.5233   -1.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1484    2.0594    0.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5284    3.0414   -0.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9106    3.2075    1.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5952   -0.2882    1.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0610   -1.7229   -2.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8121   -3.6075    1.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9213   -0.1579   -2.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9626    1.2943    2.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1804    1.4222   -1.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 32  1  0  0  0  0
  2 14  1  0  0  0  0
  2 34  1  0  0  0  0
  3 16  1  0  0  0  0
  3 35  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
  7 20  1  0  0  0  0
  8 11  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  2  0  0  0  0
 13 31  1  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24746310

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
13
48
394
253
164
160
432
232
67
374
45
408
348
339
171
151
84
380
41
200
33
480
273
4
26
415
46
192
124
287
231
25
35
31
210
73
398
261
42
425
315
487
173
372
94
419
439
57
275
304
93
276
481
107
219
392
27
2
193
250
159
512
32
388
79
49
44
440
350
36
186
197
225
5
305
443
269
1
245
14
116
29
91
101
402
259
8
344
205
243
327
51
504
39
106
53
11
88
69
246
43
113

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.68
10 -0.14
12 -0.15
13 -0.15
14 0.08
15 -0.15
16 0.08
2 -0.53
21 0.36
3 -0.53
30 0.15
31 0.15
32 0.4
33 0.15
34 0.45
35 0.45
4 -0.9
5 0.27
6 0.27
7 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 11 hydrophobe
1 2 donor
1 3 donor
1 4 cation
1 4 donor
6 10 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
10

> <PUBCHEM_CONFORMER_ID>
017999460000000D

> <PUBCHEM_MMFF94_ENERGY>
25.0673

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.601

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18409167697406781693
11221954 11 17912352427429210280
11471102 22 14056991767556792414
11640471 11 17458623475127846324
11715629 250 17917983958683089193
11725454 13 17057489756479445466
12363563 72 10879986935254881709
12707595 3 12031494493773093103
128993 33 18125732179689214521
13132413 78 17689150111186549170
13294875 104 18339916013956160610
13464514 151 18200046031705922334
13618510 140 18408324358886870245
13764800 53 18261126187646432851
13839132 238 18411144661872675790
14251745 187 18273501182179508832
14386348 128 18199196083458774105
14957384 54 17749379408082697908
15276787 5 13984931871548269367
15775835 57 17676203597749757277
16945 1 17775292668071829186
17357990 137 17748831838538661862
18186145 218 18339091397172182407
18522851 268 16486968454193718597
18981168 100 18115323171849199715
19766037 51 12535336948437472293
20361792 2 11095878263898556499
20510252 161 18190470548037881491
20671657 1 18190463749115402595
20671657 53 15195571165123437202
21524375 3 18412258411332940079
21713013 43 15339110260920629861
21947302 44 18272932721745766222
22802520 49 18059588982939499723
230 275 18335980865987208463
23402539 116 18340477971465791734
23557571 272 18197506327228457455
23559900 14 18342188756837191022
25 1 18200327532109636246
2748010 2 17697594755371321472
2803657 2 17051060593689791249
305870 269 18186799149589476850
3797600 57 16229470617601822973
4028521 119 18341609317765880925
5262128 65 17131556029154110337
549884 4 17845095065045233393
568465 68 13479409534926006860
6442390 28 18193586474139778659
81228 2 17975428115491262947

> <PUBCHEM_SHAPE_MULTIPOLES>
306.68
6.29
2.48
1.44
2.58
0.63
-0.13
-4.09
-1.73
0.28
0.84
-0.41
-0.09
0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
618.678

> <PUBCHEM_SHAPE_VOLUME>
180.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$