65849642
  -OEChem-05032423243D

 39 40  0     1  0  0  0  0  0999 V2000
   -1.1486   -3.5656   -0.2643 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4788   -1.4913   -1.9699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8246    1.8390    0.8356 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.9942    2.8051    0.1036 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2007   -0.2201   -0.1700 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4041    2.3427   -2.0658 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6494    1.7770    0.4004 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.2813    1.1508   -0.1056 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5941   -0.1566   -0.5571 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4401    1.2060    1.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3536   -1.3754   -0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829   -0.0185    1.9520 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5294   -1.3219    1.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5759    2.4055   -0.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2506   -0.8923   -0.9223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1405   -0.8414   -0.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7368    0.4094   -0.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8495   -1.9982   -0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0420    0.5035    0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1548   -1.9043    0.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7510   -0.6534    0.5621 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2954    1.1455   -0.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6347   -0.2253   -1.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4604    1.2792    1.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9964    2.1081    1.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8363   -2.3038   -0.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3447   -1.4183   -0.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2192    0.0183    3.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2213    0.0064    1.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413   -2.1701    1.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5538   -1.4289    1.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1628    3.2954   -0.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5939    2.5224   -0.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9215    0.2037    0.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3142    2.2735   -2.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9854    3.2110   -2.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1704    1.3001   -0.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7207   -2.7964    0.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7694   -0.6184    0.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 15  2  0  0  0  0
  3  7  1  0  0  0  0
  4  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  5 34  1  0  0  0  0
  6 14  1  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 37  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
M  CHG  2   3  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
65849642

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
46
17
28
20
24
45
34
54
5
44
29
47
52
15
33
16
40
21
2
42
13
3
8
39
26
48
10
31
55
27
43
38
12
37
22
4
6
9
32
7
14
25
18
30
50
11
36
53
41
19
23
35
49
51

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.18
14 0.27
15 0.54
16 0.09
17 -0.15
18 0.18
19 0.13
2 -0.57
20 -0.15
21 -0.15
3 -0.52
34 0.37
35 0.36
36 0.36
37 0.15
38 0.15
39 0.15
4 -0.52
5 -0.73
6 -0.99
7 0.91
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 3 anion
1 4 acceptor
1 5 donor
1 6 cation
1 6 donor
6 16 17 18 19 20 21 rings
6 8 9 10 11 12 13 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>
2

> <PUBCHEM_CONFORMER_ID>
03ECC92A00000001

> <PUBCHEM_MMFF94_ENERGY>
44.0484

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.752

> <PUBCHEM_SHAPE_FINGERPRINT>
10759866 29 18335149729892053900
12173636 292 18341610451595094431
12251169 10 18335697282266152966
12363563 72 14346338139394661302
12403260 363 18411974759187612167
12507560 40 18201433697153547714
12553582 1 17764032758507616927
12633257 1 18187641375596196664
12788726 201 18049161369471107059
12892183 10 18336820987391979610
13103583 49 18188750779166801874
13583140 156 17458343069919726137
14178342 30 18337377349171816162
14252887 29 14129068019090806070
14289901 80 18262804106419484434
14420673 8 18119808006902598434
14787075 74 16602105265916308438
16110190 28 18336251355155300122
17492 89 18334861661776911162
18186145 218 16271655567350170438
19078846 21 18260266326709249412
20510252 161 18271816752178059915
20715895 44 18193553360037157273
21033648 29 17703774926101416386
21065199 12 18341325669409234962
212916 134 18270949146945473771
21427221 339 18260265261314727828
21503847 285 18334299768943801472
21524375 3 18201998773062805719
2255824 54 17677332848400880302
22749437 52 18272371932113714537
235170 7 14333121949562854257
23557571 272 17988371471603852428
23558518 356 18410290358460305807
23559900 14 18271539593200539294
23598288 3 18200023092164528782
23598291 2 18261108642742036438
238 59 11743562162798334324
238918 7 17469016892289525900
312423 11 18041846223995034502
474 4 18198911305804758193
495365 180 17274818000512290094
58807428 26 18336829676332456427
6328613 192 18342462517868047264
7097593 13 18261100873025040962
7615 1 18188764088727087238
90316 7 17967809427549501061

> <PUBCHEM_SHAPE_MULTIPOLES>
401.49
8.73
3.24
1.47
0.87
0.02
-0.12
-3.16
3.88
1.95
-0.47
-1.64
-0.17
-1.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
829.099

> <PUBCHEM_SHAPE_VOLUME>
229.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$