61133839
  -OEChem-04252422413D

 36 37  0     0  0  0  0  0  0999 V2000
    4.0030    1.4812   -0.6007 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6439    1.6901    0.5812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7209   -1.0804   -0.8445 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2482   -0.1460    0.1235 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5399   -2.0708    0.1558 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6845   -0.1558   -0.6816 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0344    0.3978    0.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6792   -0.3562    0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1496   -0.4112   -0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4318    0.1328    0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4742    0.5060    0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8915    0.1665   -0.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2016    1.7509    0.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5861   -1.7047    0.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5990    1.4857    0.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4838    2.2946    0.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0108   -0.6593   -0.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7053   -2.5305    0.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9176   -2.0079   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5949   -0.7097   -0.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2808    1.9270   -1.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0015   -1.4598   -0.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2658   -1.1290   -0.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3905    2.4415    0.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6730   -2.1453    0.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5870    1.9324    0.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6152    3.3476    0.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9846   -0.3256   -0.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6356   -3.5786    0.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7888   -2.6516   -0.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0398    1.8362   -0.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5783    1.4302   -1.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1870    2.9941   -1.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7319   -2.4940    0.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3447   -2.6681   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4230   -0.5220   -1.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 21  1  0  0  0  0
  2 11  2  0  0  0  0
  3  6  1  0  0  0  0
  3 36  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 23  1  0  0  0  0
  5 20  1  0  0  0  0
  5 34  1  0  0  0  0
  5 35  1  0  0  0  0
  6 20  2  3  0  0  0
  7  9  1  0  0  0  0
  7 13  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  2  0  0  0  0
  9 22  1  0  0  0  0
 10 15  1  0  0  0  0
 10 20  1  0  0  0  0
 12 17  2  0  0  0  0
 13 16  1  0  0  0  0
 13 24  1  0  0  0  0
 14 18  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  2  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  2  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61133839

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
16
21
25
23
33
27
34
14
4
18
36
37
24
20
32
8
13
35
17
5
26
29
15
22
1
9
30
28
2
19
31
7
12
3
6
10
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.36
10 0.09
11 0.54
12 0.08
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.41
21 0.28
22 0.15
23 0.37
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.34
30 0.15
34 0.4
35 0.4
36 0.4
4 -0.55
5 -0.85
6 -0.51
7 0.12
8 0.09
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
6

> <PUBCHEM_CONFORMER_ID>
03A4D40F00000010

> <PUBCHEM_MMFF94_ENERGY>
81.8338

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.604

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18410577275413261772
10616163 171 18341615867200902662
10912923 1 18342182128542103808
11045515 52 18186238420630331885
12107183 9 17617662059749891152
12236239 1 18411983537657484477
12760667 363 18343863308445384091
12788726 201 17989215836504734297
12916754 54 18336264531365734524
13167823 11 18411700946110654542
13533116 47 18411980269118598986
13862211 1 18131062758606337319
14528608 73 18334864926436644668
14576447 43 18410575059478909122
15183329 4 18261946350754657093
15196674 1 18411702049822258728
15250474 111 18337948995948819187
15348495 7 11887665208743084391
15352361 1 18412824672869430147
15537594 2 18201720712379692055
17492 89 18198062478280596462
17834072 33 18408606946217652628
17844677 252 18336553724309057340
17857418 61 18412822465129827843
18681886 176 18342736279162752226
200 152 18342453725410395065
20281475 54 18339642239639293432
20612939 158 18187652392836125092
20645477 70 18410858729257949566
21065198 48 18412268302690037016
21267235 1 18341337712233677978
22950370 63 18342460348418666737
23402539 116 18271520914988856397
23522609 53 18056789643990643465
23559900 14 18337666533582914833
25147074 1 18271255945339745681
2838139 119 10303269984427484307
2871803 45 18260264135838247546
29717793 49 18341331106547356478
3004659 81 18334010562788763178
312423 11 18341903952422003608
314194 84 18342177790936487931
329604 57 18413109467591960552
34797466 226 16845577560781213968
351380 3 18060134353992802831
4073 2 17968101966082339435
4214541 1 18338798896898423641
4325135 7 18410575106654938868
46194498 28 17458343095531645557
465052 167 18131351933852839231
474 4 17822865285516905564
497634 4 18335703815148943389
5104073 3 18272651212235251272
559249 180 18268706109213082083
6327066 14 17753342164924439676
67856867 119 18408601449224256768
7495541 125 17917706903222282936
77779 3 18410015390606260336
9709674 26 18337401422220852146

> <PUBCHEM_SHAPE_MULTIPOLES>
399.62
14.34
2.49
0.8
7.64
0.06
-0.05
4.6
-3.96
-1.35
0.18
-0.07
-0.12
-1.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
856.123

> <PUBCHEM_SHAPE_VOLUME>
220.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$