6440728
  -OEChem-04192415433D

 38 39  0     1  0  0  0  0  0999 V2000
    1.5491    2.4318   -1.8191 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8004   -0.2166    0.1347 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7515   -0.9644   -1.9258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4369    0.7846    0.1591 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4645    0.1231   -0.3332 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0787    1.9755    0.8602 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7936   -2.2274   -0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7961   -0.8780   -0.8568 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5585   -2.9477   -0.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9068   -3.1713   -0.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9733   -2.0018    1.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0754    0.3958   -0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0160    1.0762    0.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4206    0.7832    0.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7699    1.8728    0.8613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2005    1.3473   -0.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9743   -0.0851    1.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4569    0.8907    0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5589    1.0381   -0.7101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3326   -0.3942    1.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1249    0.1673    0.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1654   -0.7702   -1.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5817   -3.9062    0.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7272   -3.1585   -1.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030   -2.3583    0.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9013   -4.1102    0.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7780   -3.4369   -1.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8997   -2.7271   -0.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2524   -1.3433    1.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8971   -2.9575    1.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9727   -1.6126    1.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1650    1.9782    1.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6907   -0.1422   -2.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1116    2.5711    1.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4223   -0.4686    2.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4883    0.6517   -0.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1790    1.4744   -1.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7647   -1.0587    1.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 21  1  0  0  0  0
  3  8  1  0  0  0  0
  3 33  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 15  1  0  0  0  0
  5 18  2  0  0  0  0
  6 15  2  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 34  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 21  2  0  0  0  0
 19 37  1  0  0  0  0
 20 21  1  0  0  0  0
 20 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6440728

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.18
12 -0.17
13 -0.18
14 0.03
15 0.04
16 0.18
17 -0.15
18 0.37
19 -0.15
2 -0.18
20 -0.15
21 0.18
3 -0.68
32 0.15
33 0.4
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
4 0.6
5 -0.71
6 -0.57
8 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 3 donor
3 4 6 15 cation
3 5 6 18 cation
4 7 9 10 11 hydrophobe
5 4 5 6 15 18 rings
6 14 16 17 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0062471800000001

> <PUBCHEM_MMFF94_ENERGY>
75.7218

> <PUBCHEM_FEATURE_SELFOVERLAP>
38.319

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 18046914783604593106
11315181 36 16774080687803229736
11578080 2 17701256077657950664
12173636 292 18267303312226453413
12236239 1 18407760322407190256
12422481 6 17833809604968581978
12553582 1 17968079912237365008
12592029 89 18338807714809024659
12633257 1 17385723560730841281
12788726 201 18051986006368512391
13140716 1 18262518208006234520
13538477 17 18336826514756322393
13583140 156 17240202149218084979
14115302 16 18413111684238567232
14178342 30 18191570055671065624
15295992 7 18131073791654478697
15309172 13 18334294236699071569
15849732 13 18261114049916074836
16752209 62 18269549614582700599
16945 1 18270942588356079153
19141452 34 18410291402838088670
20600515 1 18131639988841318696
20645476 183 18334583481234638925
20681677 155 18411417319877373464
20691752 17 18045234746953838767
20739085 24 17975427818905897656
21033648 29 18269254816734015632
21524375 3 18409449168003700137
23184049 59 18187365393977836972
23402539 116 17988636372318196060
23419403 2 17265313830713281975
23558518 356 18045785847219084426
23559900 14 18131629007221151552
23566358 27 17315654047093513620
23598288 3 18193287505217640062
23598291 2 18042688480298913844
23728640 28 18271806864683465286
2748010 2 17470706833239774450
352729 6 18339935912549704943
404807 14 14900900739152445838
465052 167 17822021899678442761
474 4 18336550404721070881
53777708 50 18046353191182817852
59755656 215 18271243803508975653
6138700 20 18053110523538881686
6992083 37 18260545653822815980
7164475 11 18049443935273837806
7226269 152 17846779572931237200
7364860 26 17912083842107777251
7495541 125 10807061887084143821
74978 22 18337951323989515092
7832392 63 18188212112800365124
81228 2 17904189679163938161
81539 233 18265331708006215089
8272917 22 18191027794559479441
90525 40 18335991968271972810

> <PUBCHEM_SHAPE_MULTIPOLES>
415.1
8.22
3
1.37
4.89
1.88
0.23
-2.86
-1.15
-1.96
0.62
0.05
-0.12
-1.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
859.192

> <PUBCHEM_SHAPE_VOLUME>
241.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$