43518540
  -OEChem-05072413283D

 27 29  0     0  0  0  0  0  0999 V2000
    3.7877    2.0910   -1.5596 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0194    0.3001   -0.0492 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8254   -1.9060   -0.9047 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2605   -1.0539    0.3816 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4770   -1.9695   -0.5978 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3626   -0.6638   -0.6134 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4781    2.2299    0.3386 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9143   -0.2899    0.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1552   -0.7650   -0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3537    0.0650   -0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6299   -0.7185    0.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3506    1.3971    0.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9335    1.0433    0.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1007    1.8516    0.7916 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0184    0.3841   -0.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5922   -1.4911    0.9200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3690    0.7144   -0.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9428   -1.1609    0.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3312   -0.0581    0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -2.0496    0.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0257    1.4965    1.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0118    2.8723    1.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2773    0.9800   -1.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3005   -2.3522    1.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6792   -1.7739    1.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5087    3.0002    0.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3560    1.8557    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 19  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 20  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 12  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 17  1  0  0  0  0
 15 23  1  0  0  0  0
 16 18  2  0  0  0  0
 16 24  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 18 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
43518540

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
28
27
6
2
24
23
3
4
19
20
9
12
14
17
25
10
21
16
8
13
7
11
22
18
15
26

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.18
10 0.29
11 0.1
12 0.1
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.18
18 -0.15
19 0.18
2 -0.18
20 0.4
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.4
27 0.4
3 0.24
4 -0.6
5 -0.41
6 -0.41
7 -0.9
8 0.1
9 0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
6

> <PUBCHEM_CONFORMER_ID>
02980A4C00000001

> <PUBCHEM_MMFF94_ENERGY>
67.6985

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.845

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18409727352866624563
10498660 4 18130792235026071992
10616163 171 18343019999442306375
12107183 9 17833546791455687850
12173636 292 18128532674591591645
12236239 1 18408602548429753858
12390115 104 17416138187698027409
12403814 3 18113900408388293517
12616971 3 18260554411250491792
13167823 11 18408884031690697266
13583140 156 17314515820936577617
13760787 19 18411980226258843874
14386348 63 16200152101360574894
14790565 3 17842005390597042073
15196674 1 18411698755782646882
15342168 16 17459208385159654508
15669948 3 18272364274345209647
16752209 62 18201708562006934071
17492 89 18410857637809502066
17834072 33 18410855469451390878
18186145 218 16877946022775597226
18681886 176 18342734152990105018
200 152 18408317813193206722
20300324 65 18344147007381431467
20511986 3 18335403661037533088
20645477 56 18200877279792519289
20645477 70 16370993071771663314
20715895 44 17903631878993349533
20871999 31 18272926125055729643
21033648 144 17531809185782079284
21033648 29 15502365755670091332
21267235 1 18411425032974297371
21709351 56 18259983769358705972
23402539 116 18343298163336179300
23402655 69 18408886209481365138
23557571 272 17846781810466376840
23559900 14 17844815793561092022
2838139 119 17315339346846368597
300161 21 18409724032878146608
3472631 163 18341336604295945077
34797466 226 17417538024861026500
3545911 37 18342741775950315912
4214541 1 18341611495055525016
4409770 3 16028169426255183110
474 4 17894916252203563088
495365 180 14708026857153624728
5104073 3 18408882910793722906
57096353 35 18338516442695446086
573450 72 18339913844649302138
633830 44 17894638023895249626
67856867 119 18337104674704271200
9709674 26 18412269415113369174
9971528 1 18261110739171223830

> <PUBCHEM_SHAPE_MULTIPOLES>
368.96
11.26
2.12
1.02
4.77
0.44
-0.12
1.79
-1.24
-1.04
-0.21
0.2
0.15
-2.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
789.209

> <PUBCHEM_SHAPE_VOLUME>
205.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$