188926
  -OEChem-05231313293D

 34 33  0     1  0  0  0  0  0999 V2000
   -3.3189    0.6979    1.4694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4195    2.5439   -0.3116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8041   -0.8002   -0.3819 N   0  0  1  0  0  0  0  0  0  0  0  0
    4.6394    0.9494    0.3922 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8312    0.5635    0.1036 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4047    1.3843   -0.7414 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9320   -1.3431    0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1664   -0.5480   -0.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567   -0.6699   -0.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4873   -1.1950    0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5894   -1.4452    0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7145   -0.3600   -0.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9979   -1.5496    0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7826    1.7721    0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9904   -2.3599   -0.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9194   -1.4311    1.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1634   -0.4353   -1.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0877    0.4611    0.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3458   -0.6038   -1.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3591    0.3561    0.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5763   -2.1802   -0.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4723   -1.3692    1.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5329   -2.4650   -0.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5874   -1.5286    1.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7600   -0.2492   -1.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6170   -0.8926    0.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6146    0.8350    1.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0680   -1.6880    1.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9885   -2.5431   -0.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9127   -1.0553   -0.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7001    2.7488    0.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8154    1.9458   -1.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7255    1.3160    0.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4981    0.9846    1.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 34  1  0  0  0  0
  2  6  2  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
188926

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
779
786
1
72
50
387
92
711
95
102
33
51
16
112
553
256
486
19
781
341
438
364
595
21
59
652
601
300
749
347
171
248
376
733
619
637
55
585
84
67
128
270
320
624
142
780
8
337
487
60
3
228
53
676
359
10
57
30
679
93
625
501
433
74
559
363
46
195
4
276
38
404
175
684
306
536
146
22
81
739
399
164
336
125
602
65
734
266
9
744
775
245
82
667
687
111
568
12
109
6
465
23
36
135
144
168
280
7
475
768
174
413
147
11
703
699
200
199
655
31
504
356

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.3
11 0.27
12 0.27
13 0.27
14 0.27
2 -0.16
27 0.36
3 -0.54
34 0.4
4 -0.9
5 0.08
6 -0.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 4 cation
1 4 donor
4 7 8 9 10 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0002E1FE00000002

> <PUBCHEM_MMFF94_ENERGY>
11.2993

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18409163290495607021
10680689 15 18335430053421831883
12596602 18 17023179487476312072
14123255 352 18410853244199467292
14123255 52 18409164381544257882
14252887 29 14634856541049512082
15239154 128 18409730651654741348
15501527 16 18412547600039032049
17834072 32 18338798892740879157
18186145 218 18200884980526670406
18915474 69 10735872885588049650
20281389 69 18336542816025873576
20432913 95 14345788349410607938
20645477 56 18337398119559299839
20645477 70 17275118202142725222
20828058 44 10953453029468571094
23402539 116 18411412956191263455
23402655 69 17917713513683314238
26918003 58 11386354955354298950
27216 239 18261117327250252817
5104073 3 18187081715820015346
77779 3 18410855447729017886
90127 26 18335148574688048874

> <PUBCHEM_SHAPE_MULTIPOLES>
256.45
12.19
2.13
0.78
11.67
1.19
0.14
5.42
0.45
-1.13
-0.11
-0.45
0.13
0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
464.783

> <PUBCHEM_SHAPE_VOLUME>
164.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$