68856
  -OEChem-04262405433D

 46 48  0     1  0  0  0  0  0999 V2000
    3.1662   -3.1081   -3.0628 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9763    3.2048   -0.1194 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2500    1.9150   -1.0521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4167    0.5065    1.5056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5478    3.3540   -0.4448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3070   -3.3109    1.7158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2917   -1.2873    0.5197 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1224    1.3993   -0.0239 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2135   -2.0133    1.6859 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9208   -0.8471   -0.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1722   -1.6853   -0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1871    0.9769   -0.4843 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0759    0.5298   -0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7026    0.0578    0.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001    0.9463    0.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9416   -1.2935   -1.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1758   -2.9793   -0.8751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9863    2.2300   -0.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8957   -2.2977    1.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9079   -2.5755   -2.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8511   -3.4203   -1.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7823    2.2810    0.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2384   -0.0080    1.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0212    2.6673    0.9351 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4773    0.3784    1.5593 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8687    1.7159    1.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1281    3.0279   -1.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9936   -2.8802    2.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4818    2.5156   -1.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1582    0.4956   -1.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7651   -0.6332   -1.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0074   -3.6621   -0.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7986   -4.4221   -2.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9530   -1.0518    1.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6817   -1.2161    1.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3254    3.7088    0.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1343   -0.3608    2.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8324    2.0170    1.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7127    3.6895   -2.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2313    3.5816   -0.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8091   -2.2986    2.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3998   -3.6909    1.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3653   -3.2974    3.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9016    1.8375   -0.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3921    1.9441   -2.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1799    3.3421   -1.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 22  1  0  0  0  0
  3 18  1  0  0  0  0
  3 27  1  0  0  0  0
  4 14  2  0  0  0  0
  5 18  2  0  0  0  0
  6 19  2  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 19  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 19  1  0  0  0  0
  9 28  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  2  0  0  0  0
 16 20  2  0  0  0  0
 16 31  1  0  0  0  0
 17 21  2  0  0  0  0
 17 32  1  0  0  0  0
 20 21  1  0  0  0  0
 21 33  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 34  1  0  0  0  0
 24 26  1  0  0  0  0
 24 36  1  0  0  0  0
 25 26  2  0  0  0  0
 25 37  1  0  0  0  0
 26 38  1  0  0  0  0
 27 29  1  0  0  0  0
 27 39  1  0  0  0  0
 27 40  1  0  0  0  0
 28 41  1  0  0  0  0
 28 42  1  0  0  0  0
 28 43  1  0  0  0  0
 29 44  1  0  0  0  0
 29 45  1  0  0  0  0
 29 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68856

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
65
10
62
43
42
60
64
53
48
47
54
66
49
25
16
41
55
44
11
52
23
38
4
50
51
40
12
3
35
61
37
63
36
34
2
39
13
31
59
28
32
57
58
26
56
14
29
17
18
30
33
21
46
45
8
20
19
22
7
15
9
27
6
24
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.18
10 0.09
11 0.12
12 0.37
13 0.28
14 0.57
15 0.09
16 -0.15
17 -0.15
18 0.66
19 0.69
2 -0.19
20 0.18
21 -0.15
22 0.19
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 0.28
28 0.3
3 -0.43
31 0.15
32 0.15
33 0.15
34 0.15
35 0.37
36 0.15
37 0.15
38 0.15
4 -0.57
5 -0.57
6 -0.57
7 -0.24
8 -0.7
9 -0.73

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 12 anion
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 8 acceptor
1 9 donor
6 10 11 16 17 20 21 rings
6 15 22 23 24 25 26 rings
7 7 8 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00010CF800000001

> <PUBCHEM_MMFF94_ENERGY>
100.28

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.695

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17484835892985794832
108634 29 18333449829428785311
10906281 52 18408887369181096773
11227688 84 17267532499271053519
11297750 10 18122376568764275175
11421498 54 13123415157669934401
12293681 160 17115241261104563358
12293681 25 18340213985812402471
12422481 6 18267881646895498683
12597179 24 18410003308810567629
13004483 165 17335029727108583118
13140716 1 18340783554062396842
13149001 5 18124049935156070103
133893 2 17274266028637377526
13540713 4 18339938042700834303
13583140 156 17753592831298141466
13965767 371 17840321226159975490
14840074 17 17762628681989531152
15420108 30 17117217620402490425
15775530 1 18339095790965962935
17980427 26 17758088438123483861
1979834 28 17767159701095010011
20600515 1 17460883040680804647
20775438 99 18126822951438378495
21197605 99 18339631331033992709
22182313 1 18340781385198916175
23419403 2 18057909972997393830
23559900 14 18264503788324217924
23598288 3 18119232107648314904
238 59 18128813053945148565
244849 19 18340776935866083159
2748010 2 18341346516969382566
352729 6 18411695508629791036
376196 1 18051657058765409620
4017518 198 17489288791263234574
59444896 2 17472920339035728687
59554788 248 18271526519609908780
59554788 62 18056773237088802783
9862522 239 18128250284654750778
9981440 41 18129358480527272528

> <PUBCHEM_SHAPE_MULTIPOLES>
552.98
8.26
5.27
2.38
2.7
1.27
-0.09
-6.46
0.9
0.76
-1.38
0.57
2.41
6.62

> <PUBCHEM_SHAPE_SELFOVERLAP>
1189.68

> <PUBCHEM_SHAPE_VOLUME>
303.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$