53309
  -OEChem-10091909223D

 40 41  0     1  0  0  0  0  0999 V2000
    1.5965   -0.0630    2.7861 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5469    0.9510   -0.7261 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577   -0.7469    1.1578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5510   -1.4614   -0.4080 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5838   -2.1730    0.7029 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3813   -3.2820   -1.0496 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4292    1.2013   -0.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6505   -0.1562   -0.1285 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1152   -0.0884   -0.4063 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3201    0.8410    0.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8952    0.9586   -0.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7860    2.1029   -1.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4071    1.9747    1.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1640    0.8575    0.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0078   -2.0871   -1.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0839    0.4646    1.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5701    1.2786   -0.9996 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0016   -3.2885    0.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4447    0.4935    0.9116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9307    1.3075   -1.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8682    0.9150   -0.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0762   -0.8536   -0.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9782    0.2525   -1.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6366    1.8815    0.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5484    0.5595    1.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9539    0.4640   -1.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4097    0.3228    0.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4523    1.8998   -0.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8015    2.4919   -1.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7103    1.5756   -2.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4140    2.9851   -1.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9501    1.4335    1.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4057    2.1756    1.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9050    2.9458    1.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8109   -0.9104    1.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1282   -1.6733   -2.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8562    1.6025   -1.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1568   -4.1324    0.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1773    0.1875    1.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2465    1.6412   -2.2896 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 35  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  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 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
 10 14  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  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
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 36  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 21  2  0  0  0  0
 19 39  1  0  0  0  0
 20 21  1  0  0  0  0
 20 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53309

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
27
9
40
37
33
31
11
28
50
36
42
17
30
10
8
22
49
18
48
46
26
16
24
21
7
6
14
15
4
38
44
41
12
32
47
20
5
13
2
45
19
39
23
25
3
35
43
34
29

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.18
10 0.14
14 -0.14
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
35 0.4
36 0.15
37 0.15
38 0.15
39 0.15
4 0.31
40 0.15
5 -0.71
6 -0.57
8 0.28
9 0.26

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 3 donor
3 4 6 15 cation
3 5 6 18 cation
4 7 11 12 13 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>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
0000D03D00000001

> <PUBCHEM_MMFF94_ENERGY>
58.6156

> <PUBCHEM_FEATURE_SELFOVERLAP>
38.314

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 18118978991850088609
107951 10 18187938300151253822
11370993 70 18342179968653478436
12166972 35 12751234822737802984
12236239 1 18040150738589886616
12422481 6 17687995662916947082
12500047 106 18270679883019500308
12592029 89 18334296418257452666
12633257 1 16516229761090386545
12788726 201 17904194076810210898
13257819 101 17386268910288039997
133893 2 18051983515144822283
13583140 156 16732703865784131965
13681431 1 17696194699270672767
14181834 199 17767942278426903103
14251751 93 18336550511599634358
14251764 3 17632285809117482313
15309172 13 18410576197365849561
16752209 62 18195231433365130359
16945 1 18191306180916426018
1813 80 11170197505967657329
18186145 218 17489585688216953265
20645476 183 18261109720472807274
20681677 155 18337109072919288476
21069387 34 14548745040271123220
21524375 3 18411134744982885495
21756936 100 17386292120613358740
22907989 373 18051978313902451855
23402539 116 17704077270187554856
23419403 2 17469658027737809650
23493267 7 18260833717131353896
23526113 38 17418104212739403212
23557571 272 17911790590236230976
23559900 14 17974282124001274215
23598288 3 17898865804886014814
23598291 2 17750213920570838122
298252 57 18335143106972894816
34934 24 18041274456969860524
465052 167 17754475748047388843
474 4 18336546006690416437
5845 1 16335536329625246295
59755656 215 18202002140349094047
6138700 20 18196659484748995126
633830 44 17560792230317286233
7364860 26 17984979298186610231
7495541 125 11023524953141896261
7832392 63 18188768491511930452
81228 2 17694767919793317811
81539 233 18336256835005704503
8272917 22 17241035497158788705
90525 40 18333731355169422494

> <PUBCHEM_SHAPE_MULTIPOLES>
415.1
8.03
2.91
1.72
1.78
3.26
-0.92
-6.22
1.32
-0.96
0.83
0.75
0
-0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
850.496

> <PUBCHEM_SHAPE_VOLUME>
243.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$