69451831
  -OEChem-04202411173D

 30 32  0     0  0  0  0  0  0999 V2000
   -0.6584   -3.2464   -0.2142 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0430   -0.0719    1.9979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4119    1.3564    0.1589 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.7465    2.6343   -0.4835 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3652    0.3301    1.8360 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2108    1.5119   -0.1687 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.6554    0.1249   -0.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2487   -0.0932   -0.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2877    0.3778    0.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0784    0.0444    1.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2410   -0.3697   -0.9464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1659   -0.5801   -0.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3748    0.1219   -1.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6418    0.6335    0.8770 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7483    0.3787   -1.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3755    0.6319   -0.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0105    0.5298   -0.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6608   -1.8373   -0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3500    0.3826   -0.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0002   -1.9847    0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8448   -0.8748    0.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6135    0.4850    2.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4227   -0.4567   -2.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9024   -0.0719   -2.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1235    0.8285    1.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3414    0.3831   -2.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6070    1.5029   -0.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4441    0.8284   -0.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4017   -2.9575    0.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8823   -1.0272    0.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 10  2  0  0  0  0
  3  6  1  0  0  0  0
  4  6  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  3  0  0  0
  9 14  2  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  2  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  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 28  1  0  0  0  0
 17 19  2  0  0  0  0
 17 27  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 20 29  1  0  0  0  0
 21 30  1  0  0  0  0
M  CHG  2   3  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
69451831

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.18
10 0.62
11 -0.18
12 0.03
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.18
19 0.13
2 -0.57
20 -0.15
21 -0.15
22 0.37
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.52
30 0.15
4 -0.52
5 -0.55
6 0.91
7 0.03
8 -0.01
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

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

> <PUBCHEM_CONFORMER_ID>
0423C03700000001

> <PUBCHEM_MMFF94_ENERGY>
73.5995

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.767

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18343029857003608745
10498660 4 18340763754537825693
107951 10 18411705391249442694
11471102 20 16272209708768720716
11552529 35 16589165998178788915
11796584 16 18343024385558704382
12236239 1 17530961410397836199
12390115 104 18270974449199083961
12403259 415 17846216695828469259
12500047 106 18343017822041313998
12596602 18 17022908951908080017
12788726 201 17534921979935679403
13134695 92 15698001864227558216
14341114 328 17167867456353426445
15375358 24 17346599707673917526
16752209 62 18337379552363334375
16988056 13 16028148543966045621
17349148 13 12679467507905952788
17357779 13 16630250246725709928
18186145 218 17846782918267505675
200 152 15792000229592827847
20645477 56 18412546517891844285
20645477 70 16487265374152069478
21033648 29 17774994717436768401
21065201 7 18342736364355300626
21285901 2 16988288573239004932
221357 26 16486969553869130145
23175994 123 17203057377434224280
23402539 116 18342170085527515916
23493267 7 18342454859181742442
23536379 177 18335139800438757878
23557571 272 18271242849952506216
23559900 14 18130795538515130462
38570 142 16662365929649190724
474 4 16735242766965842812
495365 180 17489579031345016862
5104073 3 15575283237249040240
5161694 15 17846780736587428586
5265222 85 18196383739653991102
5385378 56 18269284456677137187
59682541 52 16342853214826474061
59755656 215 17989205967234825847
602551 16 18267301117989262554
633830 44 17846206753037344125
77492 1 17531237396221817119
7808743 9 18335984177702860597

> <PUBCHEM_SHAPE_MULTIPOLES>
406.47
10.58
2.08
1.4
2.61
1.02
-0.33
-5.05
1.38
-3.45
0.23
1.56
-0.13
0.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
895.064

> <PUBCHEM_SHAPE_VOLUME>
220.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$