17083
  -OEChem-10091910093D

 37 36  0     0  0  0  0  0  0999 V2000
    7.0108   -0.7103    0.0171 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0410    1.3421   -0.0030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0570   -0.2560    0.0656 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4644   -0.4856   -0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7224    0.3911   -0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8378    0.3198   -0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0226   -0.4135   -0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0961   -0.5557    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2811    0.4601   -0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4006    0.2481   -0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5837   -0.3476   -0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6375   -0.6487    0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8307    0.5324    0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9380    0.1238    0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7334    1.0113    0.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6759    1.0777   -0.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4771   -1.1438   -0.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4883   -1.1352    0.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8591    0.9669   -0.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8531    0.9807    0.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0317   -1.0002   -1.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0481   -1.1310    0.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0834   -1.1852    0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0703   -1.2337   -0.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2832    1.1469   -0.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2438    1.0803    0.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4380    0.8467   -0.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4126    0.9587    0.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5615   -1.0584    0.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6389   -0.9421   -0.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6109   -1.2317    0.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6403   -1.3391   -0.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7891    1.1131    1.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8588    1.2446   -0.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0558   -0.9067    0.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8569    0.3597    0.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8577   -0.2160   -0.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 37  1  0  0  0  0
  2 14  2  0  0  0  0
  3 13  1  0  0  0  0
  3 35  1  0  0  0  0
  3 36  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17083

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
281
111
570
83
6
162
606
866
41
118
132
823
228
204
630
3
668
53
24
76
291
32
402
773
680
803
29
917
84
135
5
10
377
158
451
85
835
257
110
514
703
8
934
19
146
59
792
834
22
7
719
533
369
865
66
2
764
235
861
148
340
629
15
37
744
938
474
26
395
115
568
279
843
223
42
863
761
523
932
78
721
34
30
480
352
747
49
829
96
832
503
154
27
541
739
890
379
207
425
725
569
356
869
695
345
467
817
51
98
627
67
853
507
371
778
232
796
631
86
907
168
127
220
367
539
604
821
236
799
134
813
616
190
119
398
245
691
432
61
580
636
800
551
900
700
198
828
336
612
479
730
47
400
99
485
471
401
679
217

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.65
12 0.06
13 0.27
14 0.66
2 -0.57
3 -0.99
35 0.36
36 0.36
37 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
3 1 2 14 anion

> <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>
000042BB00000001

> <PUBCHEM_MMFF94_ENERGY>
-2.0417

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.43

> <PUBCHEM_SHAPE_FINGERPRINT>
10968037 39 18413107265133548247
11315181 36 18343304782629829881
12091667 2 18408885136383073871
13533116 47 18341889637301807314
1420 363 17822013103179140754
14251764 18 18272653446172164713
14251764 46 18413670210797406882
15716309 27 18413387640097731143
17834076 25 18410855455838475747
18006028 8 17846497032923956033
20281389 69 18408882936484664256
20621476 8 18409166584550958791
20767249 213 18413108368286061021
21130983 4 18412266146479213449
21315763 28 18411136922246591208
22224240 67 17312820493980723323
23402539 116 18273208716222875182
23521765 1 18341894091213885191
33684 2 18410854352796810683
42788 4 18410292506343990364
4463277 17 18411136931079235809
8209 1 18409448085587486927

> <PUBCHEM_SHAPE_MULTIPOLES>
271.39
22.75
0.88
0.6
9.28
0.1
0
0.74
-0.51
-0.64
0
0.05
0
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
491.136

> <PUBCHEM_SHAPE_VOLUME>
173.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$