127024
  -OEChem-05132404363D

 37 39  0     1  0  0  0  0  0999 V2000
    4.2432   -1.7779   -1.4482 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2183    0.4963    0.6384 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2918    1.9581    0.1959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3970    1.9580   -1.9338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2918    0.3041    0.4595 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8747   -0.1560   -0.8780 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8650   -0.8018    1.3311 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3357   -0.0605   -0.9981 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6080   -0.8731    0.1062 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3323   -0.7296    1.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3783   -1.6010   -0.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3572   -2.0343    0.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8453   -0.5444    0.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9438    1.3942   -0.9956 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7770   -1.2166   -0.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2623    0.4339    1.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1329   -0.9087   -0.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6180    0.7418    1.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5533    0.0706    0.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9746    3.3466    0.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3539    0.4436   -1.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3273   -0.7283    2.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0327   -0.4607   -1.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6802   -1.9358   -0.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9932   -1.5335    2.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1295    0.2021    1.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7690   -2.2567   -1.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4084   -1.6430   -1.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3749   -2.2969    0.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7235   -2.9122    0.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3107    0.3652    0.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4442   -1.9776   -1.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5955    1.0141    1.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9286    1.5118    1.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1021    3.5049    0.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2707    3.6632    1.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5323    3.9356   -0.3990 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 14  1  0  0  0  0
  3 20  1  0  0  0  0
  4 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 31  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 32  1  0  0  0  0
 16 18  2  0  0  0  0
 16 33  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 18 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
127024

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.18
13 -0.14
14 0.66
15 -0.15
16 -0.15
17 0.18
18 -0.15
19 0.18
2 -0.18
20 0.28
3 -0.43
31 0.36
32 0.15
33 0.15
34 0.15
4 -0.57
5 -0.9
6 0.27
7 0.27
8 0.06
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
0001F03000000001

> <PUBCHEM_MMFF94_ENERGY>
54.6047

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17471310456576226460
11132069 177 18334294253672991517
11315181 36 15285633297116967040
11640471 11 16009581339972476732
11759241 127 18340483465240620764
12236239 1 15769777982983027818
12403814 3 18272643558714396230
12623949 98 17488200337926454631
12633257 1 17131286661621693775
12969540 114 18120356689285314181
13214271 11 18413102887960603823
13224815 77 18334856125800761006
13583140 156 16558742446982263235
13681431 1 18044099174981443621
14142880 1 18042962086595403381
14181834 199 17752766015575648397
15848702 151 18131071553839405678
16752209 62 17458613506577577283
16945 1 18339634521883443913
17349148 13 16588021299780593042
17357779 13 18337095852281906061
17844478 74 18342175561679318370
1813 80 18187654634212928757
19049666 15 18197496221328489962
192875 21 14923939051170364934
19862831 5 16298104285270709538
19868273 325 18334290989745753367
200 152 15357689803847823634
20510252 161 18186796963503468096
20600515 1 17968099784323056216
21524375 3 17471005878917403517
22802520 49 18127408956459290732
23402539 116 18114733910857687722
23419403 2 17683768332507552029
23557571 272 18335136509876689114
23559900 14 18113890521389350434
3286 77 17846497058266400698
474 4 16270213077288746714
6049 1 18271806774968738764
6913067 236 18128796686299621194
7364860 26 17905049505825921545
77492 1 15626220234417500426
81228 2 18115030693008176977
84936 31 17768238377567062969

> <PUBCHEM_SHAPE_MULTIPOLES>
398.61
7.75
2.38
1.49
7.03
1.71
-0.17
-3.12
0.37
-0.95
-0.48
-0.14
0.04
1.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
841.495

> <PUBCHEM_SHAPE_VOLUME>
225.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$