56851703
  -OEChem-05032419183D

 35 37  0     0  0  0  0  0  0999 V2000
    3.9547   -2.7719   -0.5845 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.5837   -2.0174    1.3787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6857   -1.6625   -0.8689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6202   -2.3087   -1.5634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6790    1.3884    0.5198 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8054   -2.0112    0.3984 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.6797    1.0461   -0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4810    0.5773    0.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    0.1937   -0.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7064   -1.1023    0.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3969   -0.7133    0.9867 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7824    2.3421   -0.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5075   -1.5515    0.9556 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0078    0.6624   -0.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0498    1.0851    0.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9814    2.7914   -1.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0920    1.9531   -1.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5018   -0.0399   -0.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9595    1.9080    1.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8633   -0.3418   -0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3212    1.6058    1.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7731    0.4812    0.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3345   -1.5142   -0.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5114   -1.0865    1.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4846    2.3643    0.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9427    3.0319   -0.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4257   -2.5524    1.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9007    0.0436   -0.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0474    3.7952   -1.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0247    2.3037   -1.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8035   -0.6722   -0.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6204    2.7870    1.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0290    2.2468    1.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8413    0.2834    0.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9932   -2.4557   -1.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  6  2  0  0  0  0
  3 23  1  0  0  0  0
  3 35  1  0  0  0  0
  4 23  2  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 25  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8 11  2  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 13  2  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 12 16  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 17  1  0  0  0  0
 14 28  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 17  2  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 20  2  0  0  0  0
 18 31  1  0  0  0  0
 19 21  1  0  0  0  0
 19 32  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  2  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
M  CHG  2   1  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
56851703

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
15
16
17
10
5
6
18
11
19
12
7
13
14
4
2
8
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.52
10 0.13
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.1
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.52
20 0.09
21 -0.15
22 -0.15
23 0.63
24 0.15
25 0.4
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.65
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.5
4 -0.57
5 -0.6
6 0.91
8 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 anion
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
3 3 4 23 anion
6 15 18 19 20 21 22 rings
6 7 8 9 10 11 13 rings
6 7 9 12 14 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
03637CF700000001

> <PUBCHEM_MMFF94_ENERGY>
95.5126

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.986

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18201443614206660647
10622 236 18269816701830887983
10693767 8 18340498781527028670
10759866 29 18340207517380379063
11796584 16 17059510534165292764
12107183 9 18051983511029475889
12236239 1 18342462547025638932
12553582 1 17971190331262845266
12616971 3 18335706001139233545
12788726 201 18131357440549226987
13009979 54 18200880560873097160
13167823 11 18411705370074461153
13257819 101 15937249066192134844
13726171 33 17344651415792948945
13899415 180 17749945558076722916
14576447 43 18340487862817776140
15250474 111 18342452660322322559
15537594 2 18341907324287666825
15842332 3 18270417026267588833
16752209 62 17846208978262653983
17349148 13 18261663848769261416
17357779 13 17022619758458368469
17492 89 18413111658289811727
17818456 19 17985273962665418289
1813 80 18118692019705551062
18186145 218 16950569873933956025
18681886 176 18060142068091682916
18915474 69 18341891909270291531
19377110 9 18342178907348306625
19422 9 18413671305486559713
20281475 54 18341891892233061625
20612939 158 18187368713834472068
20645477 70 17967817158353288736
21033648 29 16008746914037322677
21054139 6 18268147746221423236
21709351 56 18187925015130832069
221490 88 18187660110233018834
22393880 68 18343309183880012756
2255824 54 18260553294748684818
23559900 14 18271800190251098368
23598291 2 18410294679381333237
24771293 8 18410008824492957920
25147074 1 18412831278803535665
3004659 81 18413672396049654406
312423 11 18411423916657002531
338550 245 18273215257442879478
4280585 95 17697056751068686070
4409770 3 15240875889281177397
469060 322 15286210652296280715
474 4 18042132118467141332
5104073 3 18412548695535300753
5281201 14 17749106673237710717
574716 61 18408040732194685621
602551 16 16845566560699595127
633830 44 17748832886521563073
67856867 119 18411415137760122248
7471813 234 18188768341177278712
9709674 26 18333741220888766755
9981440 41 17832986422783477544

> <PUBCHEM_SHAPE_MULTIPOLES>
439.89
11.36
3
1.26
7.4
0.37
-0.08
3.05
-2.1
-2.4
-0.49
0.34
0.15
-3.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
975.081

> <PUBCHEM_SHAPE_VOLUME>
234.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$