14282475
  -OEChem-09292115033D

 43 43  0     1  0  0  0  0  0999 V2000
    0.0529    2.0641   -0.4029 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7702   -1.5206    1.7061 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5726    3.1071    0.9073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4695    2.3320   -0.2134 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1827   -0.2960   -0.2198 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5821   -3.6301   -0.3036 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3737    0.8841   -0.1100 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9241    0.7609    0.4201 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1227   -0.4566    0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4261    1.3925   -1.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1080   -2.3432   -0.3970 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6585   -1.3676    0.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5588   -2.4918    0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5806   -0.3967   -0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1856    2.0910    0.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3380   -1.2002    0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3433   -0.3434    1.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0322   -0.8979   -1.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0630    0.8492    1.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7518    0.2947   -1.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7672    1.1684   -0.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8889    1.6344    0.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9747    0.5345    1.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6282   -1.2473   -0.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0867   -0.7605    1.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4537    1.6139   -1.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8599    2.3210   -1.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0187    0.6529   -2.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0026   -0.2157   -1.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0893   -2.0106   -1.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5905   -2.8598    1.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0744   -3.2578   -0.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1067    0.4252    0.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0874   -1.3305   -0.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6741   -0.2712   -1.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5175   -3.9896    0.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1044   -4.3140   -0.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8083   -0.5830    2.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0238   -1.5710   -2.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3948    2.9366   -0.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0724    1.5250    1.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2957    0.5319   -2.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8943    2.3905   -1.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 40  1  0  0  0  0
  2 12  2  0  0  0  0
  3 15  2  0  0  0  0
  4 21  1  0  0  0  0
  4 43  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 29  1  0  0  0  0
  6 11  1  0  0  0  0
  6 36  1  0  0  0  0
  6 37  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  8 15  1  0  0  0  0
  8 23  1  0  0  0  0
  9 14  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 13 16  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 38  1  0  0  0  0
 18 20  2  0  0  0  0
 18 39  1  0  0  0  0
 19 21  2  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 20 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14282475

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
644
670
84
12
392
75
43
387
45
431
174
147
290
327
457
263
50
80
654
477
316
543
427
596
100
95
381
193
121
249
566
567
269
111
331
675
460
171
223
130
139
300
183
623
329
96
435
81
437
65
27
18
133
26
108
146
51
244
123
60
228
129
368
35
109
210
120
178
155
621
239
208
315
227
614
242
31
34
44
41
110
141
286
176
558
93
166
6
219
82
385
68
151
3
13
469
94
200
10
318
5
323
687
473
92
222
232
37
72
314
74
273
145
287
375
140
440
604
201
138
487
14
204
4
556
30
69
1
22
17
494
320
357
19
28
15
152
455
355
61
39
312
195
214
20
321
405
276
325
379
561
33
49
122
24
78
607
624
475

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.65
11 0.33
12 0.57
13 0.14
15 0.66
16 -0.14
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 0.08
29 0.37
3 -0.57
36 0.36
37 0.36
38 0.15
39 0.15
4 -0.53
40 0.5
41 0.15
42 0.15
43 0.45
5 -0.73
6 -0.99
8 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 10 hydrophobe
1 14 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
1 6 cation
1 6 donor
3 1 3 15 anion
6 16 17 18 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
4

> <PUBCHEM_CONFORMER_ID>
00D9EEEB00000002

> <PUBCHEM_MMFF94_ENERGY>
38.7994

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.881

> <PUBCHEM_SHAPE_FINGERPRINT>
12596599 1 17632306699886246669
12788726 201 18270408166435333032
13464514 151 18338237059473504647
14251751 93 18335420222283883075
15442244 35 18268713990488398928
18186145 218 18130234877156668624
18219364 16 18336557074752560171
19784866 9 17968376749805639538
20775438 99 16476797142808784783
21524375 3 18334292102074250475
23402539 116 18201436961391671412
23559900 14 18341897437727060524
238 59 17756663574096048349
25 1 18335981978457695091
3084891 72 18341616992861824058
350125 39 18265904733810806467
474 4 18265327310170837123
633830 44 17967253117778763366
7164475 11 17837763792057765638
7226269 152 18408885127513889440
74978 22 18196935702300054466
81228 2 17255968295219667571

> <PUBCHEM_SHAPE_MULTIPOLES>
398.73
8.58
3.25
1.17
4.19
0.75
0.02
-2.99
2.06
-0.42
-0.14
-0.21
-0.09
-0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
809.565

> <PUBCHEM_SHAPE_VOLUME>
231.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$