3645780
  -OEChem-05082413163D

 21 21  0     1  0  0  0  0  0999 V2000
   -0.0023    2.9648    0.0712 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5936   -2.3075   -0.0782 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2197    0.1257   -1.7304 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0052   -1.3758   -0.2324 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7886   -0.2368    1.9081 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4646    0.3011    0.5765 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0020    0.2470    0.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6212   -1.0004    0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7388    1.4043    0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9852   -1.0905   -0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1027    1.3139   -0.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2894   -0.4126   -0.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7259    0.0666   -0.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8617    1.3198    0.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0509   -1.9077    0.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6940    2.2061   -0.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7886    0.0027   -0.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3227    0.3242    2.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7883   -0.1343    2.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9336   -2.9964    0.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7862   -0.3553   -2.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 20  1  0  0  0  0
  3 12  1  0  0  0  0
  3 21  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 13  2  0  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3645780

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
9
5
2
6
3
8
7
10
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.18
10 0.08
11 -0.15
12 0.66
13 -0.15
15 0.15
16 0.15
17 0.15
18 0.36
19 0.36
2 -0.53
20 0.45
21 0.5
3 -0.65
4 -0.57
5 -0.99
6 0.47
7 -0.14
8 -0.15
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
3 3 4 12 anion
6 7 8 9 10 11 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0037A15400000004

> <PUBCHEM_MMFF94_ENERGY>
30.3407

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.581

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 16825877257962311700
12423570 1 16881573195708390769
12524768 44 18270386300002636937
12716758 59 18196928881527894177
13898156 1 17895750673796290120
14817 1 13129258623773440476
161256 15 18048037668745112797
16945 1 18409439268141077473
17990270 104 18196367237392262801
20201158 50 17703226196357489310
20645476 183 17604149212379485875
20645477 70 17689424315227233199
20711985 344 18268987592305025785
20871998 22 18195808689965196163
21061003 4 16415202222263137390
22213442 358 18268712877685882284
22802520 49 18200882768328070318
23402539 116 18198892613806581421
23419403 2 16960916385767935756
23552423 10 18044372962066654549
23557571 272 18272094881343591764
23559900 14 18198899207362297042
2748010 2 18339630252559565409
369184 2 12679174960403254607
7364860 26 17981888854294894953
77492 1 17603581881448445122
81228 2 18341604868074416641

> <PUBCHEM_SHAPE_MULTIPOLES>
246.81
4.03
2.33
1.07
0.68
1.19
0.1
-1.91
-0.67
-1.05
-0.01
0.9
-0.03
0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
507.505

> <PUBCHEM_SHAPE_VOLUME>
142.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$