64981468
  -OEChem-04262405573D

 34 36  0     0  0  0  0  0  0999 V2000
   -5.9967   -0.7631    0.0179 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6809   -2.0477   -1.4081 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1244   -1.0802    0.3188 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0705    1.2058   -0.4177 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8475    2.4808   -0.8968 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1049    0.1847   -0.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0044   -0.0708    0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4644   -0.9975    0.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5702    0.0257   -0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2736    1.2544   -0.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365    0.7670    0.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5068    0.2599   -0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6613   -1.0218   -0.7179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2636   -2.0900    0.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1255    0.6538    0.9648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0676    1.7989    1.7548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2809   -0.8471    0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6583   -2.0231    0.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0502   -1.1351   -0.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7824   -0.2974    0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2283    3.7429   -0.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0121    1.1726   -0.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1099   -1.6821   -1.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8007   -3.0221    0.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7117    1.2998    1.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6482    2.4410   -1.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7464    2.1805    2.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2047    1.3827    2.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7506    2.6524    1.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2427   -2.9005    0.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8638   -0.3856    0.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0398    3.8919    0.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8833    4.5514   -0.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2813    3.8323   -1.1966 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  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 12 22  1  0  0  0  0
 13 19  2  0  0  0  0
 13 23  1  0  0  0  0
 14 18  2  0  0  0  0
 14 24  1  0  0  0  0
 15 20  2  0  0  0  0
 15 25  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 18 30  1  0  0  0  0
 19 20  1  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
64981468

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
3
6
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.18
10 0.41
11 -0.14
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.14
17 0.18
18 -0.15
19 0.19
2 -0.19
20 -0.15
21 0.37
22 0.15
23 0.15
24 0.15
25 0.15
26 0.4
3 -0.62
30 0.15
31 0.15
4 -0.62
5 -0.87
8 0.31
9 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 5 donor
3 3 4 9 cation
3 4 5 10 cation
6 3 4 6 8 9 10 rings
6 6 8 12 14 17 18 rings
6 7 11 13 15 19 20 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>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
16

> <PUBCHEM_CONFORMER_ID>
03DF89DC00000001

> <PUBCHEM_MMFF94_ENERGY>
73.4532

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.619

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17686911513970872684
10319926 262 18192688113378913928
11370993 144 18060426793788684353
11552529 35 17130142246184983783
11578080 2 14402902364919888434
11646440 116 18409455804361286009
11833330 49 18187081750064020453
12236239 1 16443339867173581610
12403259 226 18342171155122052360
12553582 1 18187638133297003419
12623949 98 17774174507569805159
12788726 201 17968089794519484537
13140716 1 18116716403473967329
13402501 40 18413672404750696470
13533116 47 17775006803622769971
13544592 145 18413392037933544411
13862211 1 18260823826444585411
14022347 108 18040432226361374097
14386348 63 18411699910881182866
14866123 147 17122562947725968370
15848702 151 17989209248072556455
15885798 251 18334575780526971825
15961568 22 18115869771263890316
16752209 62 17749096778002065441
17357779 13 18338502110595515581
17804303 29 18410576179885020675
1813 80 17603584161939059461
18222031 100 18335135449288896311
19049666 15 18269828719048278048
19141452 34 18200876283450193111
200 152 17418093213222929555
20510252 161 18338510850785520921
20600515 1 17750227187265911724
20645477 70 17775569711022222414
21033648 29 18059846307916453539
21065201 7 18263077739297413954
21267235 1 18261401074322925643
21285901 2 18341338816140396519
221357 26 18343584014773885622
2215653 11 18342455945972063671
2297311 6 18335428958215344366
23366157 5 17173209081942511973
23402539 116 18412536639905062967
23557571 272 18335415772840091588
23559900 14 18409166627832843652
2838139 119 15912770463067039097
2871803 45 18407760322270053026
3004659 81 17822014241314007974
314173 85 18335425685851054937
3286 77 17918278661868772001
335352 9 18333732455746849399
4340502 62 15697725886935749455
474 4 15265627777275444914
5104073 3 18271800160814068746
59755656 215 18334009459151297991
6049 1 18343015571657798872
621550 34 18271798077670838784
68521 5 18260546706390444797
7364860 26 17831304170066481725
81228 2 18260272919210112457
9709674 26 18412542102707733526
9971528 1 18339640161307443765

> <PUBCHEM_SHAPE_MULTIPOLES>
411.82
10.31
2.72
1.06
1.54
2.38
-0.16
-5.19
0
0.99
0.57
-0.94
0.18
1.96

> <PUBCHEM_SHAPE_SELFOVERLAP>
901.75

> <PUBCHEM_SHAPE_VOLUME>
226.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$