208943
  -OEChem-05132409313D

 33 33  0     0  0  0  0  0  0999 V2000
    5.4219    0.5163    0.2213 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.2001    1.7148   -0.3822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6765   -0.9337   -0.0318 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2605   -0.9069    0.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5006    0.0147   -0.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7498   -2.3536    0.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2133   -0.3796    1.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9907    0.1405   -0.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2339    0.4055   -0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6915    0.3885   -0.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4757    1.1384    0.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8428   -0.7443   -1.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8520    1.2551    0.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2191   -0.6277   -0.8497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7238    0.3720   -0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6754   -0.3207   -1.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8602    1.0482   -0.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7604   -1.3241   -0.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2719   -2.4339    0.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3738   -3.0117    0.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7579   -2.7532   -0.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3448    0.7050    1.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2391   -0.5972    2.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9640   -0.8638    2.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7524    1.1033   -0.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2096    0.8606    0.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3016   -0.2448    0.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7986    0.0283   -1.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8078    1.8333    0.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4606   -1.5244   -1.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2311    2.0392    1.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8865   -1.3224   -1.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1512    2.0105    0.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 10  1  0  0  0  0
  2 33  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  2  0  0  0  0
 12 30  1  0  0  0  0
 13 15  2  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
208943

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.18
10 0.28
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.18
18 0.36
2 -0.68
29 0.15
3 -0.9
30 0.15
31 0.15
32 0.15
33 0.4
4 0.27
5 0.14
8 -0.14
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 2 donor
1 3 cation
1 3 donor
3 4 6 7 hydrophobe
6 8 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
0003302F00000001

> <PUBCHEM_MMFF94_ENERGY>
31.6549

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
11401426 45 17846495950259537012
11471102 20 17989490719123350732
117890 112 18409165519842460188
12011746 2 18060425711931776676
12119455 92 17988922284211797510
12236239 1 15864070974804636084
124424 183 18341615944894838376
12500047 106 18338234967924723218
13922767 16 18272932747694950448
14943859 89 17458064871823720835
14993402 34 16128659669300309268
15048467 5 17967817180492971444
15375358 24 18342178890569155550
15375462 189 13262390098741362084
16945 1 18129122133119742778
18186145 218 18272943712851971755
187816 3 17203610393518705771
192875 21 17131836481991687856
19422 9 14996578355114814554
200 152 16487257664163584985
20201158 50 18202008745892613734
20279233 1 18341058488246949030
20645477 56 18408886260957786157
20645477 70 17774729670905455846
212916 134 18338499911398024482
21618674 57 18113612387554136144
22892500 29 17917425454010419104
23402539 116 18412255155831898637
23402655 69 17846498110644158173
23559900 14 18342742910254478126
276578 36 17240480282377975491
2916195 48 18411132554676483281
351380 180 18343298158698612781
366044 4 18260828198483642971
4028521 119 18340765958214608349
4072396 5 18201709627606930626
57005193 9 17917992784967496094
6430166 295 18186237320912267413
69090 78 18343299288570385047

> <PUBCHEM_SHAPE_MULTIPOLES>
299.71
9.65
1.56
1.08
1.96
0.45
0.3
-4.38
-1.13
0.82
0.12
0.06
0.12
0.86

> <PUBCHEM_SHAPE_SELFOVERLAP>
594.243

> <PUBCHEM_SHAPE_VOLUME>
180.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$