6451159
  -OEChem-10091909263D

 42 43  0     1  0  0  0  0  0999 V2000
    3.0895    0.9130    1.7947 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4346    1.7650   -2.2438 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7845    2.3531   -0.6514 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3963    0.2457   -1.0210 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9533    2.1332   -0.0032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3638   -0.2161   -1.7228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3965   -1.1998    0.3801 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9566    1.1484    0.1817 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2925    1.6841   -0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5347   -0.1443   -0.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0271   -2.5321   -0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4697    0.7487   -0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6925    1.8275    0.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5390   -2.7311   -0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3672    1.8039   -0.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6492    1.4944   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4908    1.5464    1.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    1.2109    1.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7911    1.2370    2.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1984   -2.4456   -1.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0867   -3.1982    1.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7910    1.4675   -0.9591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5810   -2.6302   -1.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4693   -3.3826    1.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2164   -3.0986   -0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0924    0.9770    1.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2161    1.8829   -1.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4968    2.6557    0.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4340   -2.7268   -1.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5138   -3.2382    0.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5409   -1.0448    1.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3981    1.2081   -0.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3438   -0.2022   -0.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5795    0.5403    0.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1855    2.0259   -1.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3081    1.5787    2.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9572    1.0194    3.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2839   -2.0820   -2.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4850   -3.4200    2.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1630   -2.4076   -2.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9646   -3.7458    2.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2931   -3.2406   -0.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 22  1  0  0  0  0
  3 22  1  0  0  0  0
  4 22  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  9 12  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 11 14  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 20  2  0  0  0  0
 14 21  1  0  0  0  0
 15 16  1  0  0  0  0
 15 35  1  0  0  0  0
 16 18  2  0  0  0  0
 16 22  1  0  0  0  0
 17 19  2  0  0  0  0
 17 36  1  0  0  0  0
 18 19  1  0  0  0  0
 19 37  1  0  0  0  0
 20 23  1  0  0  0  0
 20 38  1  0  0  0  0
 21 24  2  0  0  0  0
 21 39  1  0  0  0  0
 23 25  2  0  0  0  0
 23 40  1  0  0  0  0
 24 25  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6451159

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
78
398
303
60
135
476
22
94
354
604
67
160
178
26
412
8
586
381
350
522
88
501
518
248
56
51
12
375
675
104
325
356
275
431
497
478
270
332
599
101
553
155
409
177
366
161
105
15
569
136
377
249
34
644
281
436
493
180
71
123
111
192
185
395
590
3
582
76
373
456
25
447
371
49
279
7
207
199
139
109
44
385
4
572
134
217
301
187
481
59
152
226
103
467
417
311
2
183
238
315
31
302
232
23
16
144
234
532
55
47
176
93
131
14
242
9
210
319
28
148
184
489
203
621
46
314
198
353
13
102
260
172
247
421
106
521
239
254
120
107
10
133
564
179
29
37
310
213
295
53
80
6
113

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.19
10 0.57
11 0.44
13 0.08
14 -0.14
15 -0.15
16 -0.14
17 -0.15
18 0.19
19 -0.15
2 -0.34
20 -0.15
21 -0.15
22 1.16
23 -0.15
24 -0.15
25 -0.15
3 -0.34
31 0.37
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.34
40 0.15
41 0.15
42 0.15
5 -0.36
6 -0.57
7 -0.73
8 0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 12 hydrophobe
1 5 acceptor
1 6 acceptor
1 7 donor
6 13 15 16 17 18 19 rings
6 14 20 21 23 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00626FD700000001

> <PUBCHEM_MMFF94_ENERGY>
52.9514

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.448

> <PUBCHEM_SHAPE_FINGERPRINT>
107951 10 18264786504398816607
11370993 70 18409453608710026500
12054548 360 16752421695272306100
12156800 1 16011319844060718763
12422481 6 17905568200320417930
12592029 89 18335145271794790953
12788726 201 17760362592898968263
133893 2 18121515565534122553
14251740 79 18125751043607000620
14931854 50 18196387930645117654
16752209 62 18121771992314102127
17093844 170 18411982468395335020
17492 54 17974029274828753894
18336668 15 18122056499495779330
20600515 1 18127390457603397224
20642791 178 17978239257643790825
20691752 17 17678464056808341841
20715895 44 15160378735502521733
20905425 154 18343581845720800111
21421861 104 17840327531367606025
23419403 2 17403414552434629964
238 59 18264505995805467314
35225 105 17687437467112578790
513532 50 17060325315215283803
5265222 85 18267583701384034048

> <PUBCHEM_SHAPE_MULTIPOLES>
468.67
6.35
4.48
1.71
7.29
3.08
0.24
-2.21
-1.38
-3.39
0.24
-1.13
-0.59
-0.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
993.659

> <PUBCHEM_SHAPE_VOLUME>
262.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$