44237409
  -OEChem-04262419043D

 38 40  0     0  0  0  0  0  0999 V2000
   -3.1431   -4.0587    0.8278 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8770    2.3240    0.5378 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7056    1.6360   -0.7484 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0550   -0.0351   -1.9910 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6311   -0.3223   -0.5208 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7136   -2.0864   -0.7104 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230   -1.9396    1.4431 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4272   -2.1860    0.6368 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9813    0.3603    1.5763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4975    2.8139    1.8593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1127    2.8194   -0.0616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1769   -1.0522   -2.3318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5922    2.6194   -0.5736 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8593    0.1299   -1.6854 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9363   -2.1573   -1.5333 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3902   -0.0436    0.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0906    0.6501    0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4541    0.3071   -0.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2404   -1.5773    0.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3397    1.9491   -0.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3893    0.4389   -1.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5765    1.5107    1.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1743    1.0883   -1.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3614    2.1603    0.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9618    0.5864    0.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4153   -0.2234   -0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5642   -0.1250    1.7316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4643   -1.6773   -0.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6118   -1.5407    1.8256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0614   -2.3688    0.7812 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7555   -0.2301   -1.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0922    1.7091    1.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3656    0.9137   -2.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011    2.8468    1.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8637    2.7043   -1.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5223   -0.1143    2.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1946    0.4123    2.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2805   -1.9989    2.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 10  2  0  0  0  0
  2 11  2  0  0  0  0
  2 13  1  0  0  0  0
  2 25  1  0  0  0  0
  3 18  1  0  0  0  0
  4 18  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 19  1  0  0  0  0
  8 19  1  0  0  0  0
  9 16  1  0  0  0  0
  9 36  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 20  1  0  0  0  0
 13 35  1  0  0  0  0
 14 26  2  0  0  0  0
 15 28  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 23  1  0  0  0  0
 21 31  1  0  0  0  0
 22 24  2  0  0  0  0
 22 32  1  0  0  0  0
 23 33  1  0  0  0  0
 24 34  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 37  1  0  0  0  0
 28 30  1  0  0  0  0
 29 30  2  0  0  0  0
 29 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44237409

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
50
63
46
53
75
9
37
24
8
64
47
45
73
56
3
7
79
68
60
23
49
40
78
39
5
48
17
25
2
41
15
35
13
42
72
6
31
77
65
10
26
69
76
32
34
71
30
4
70
74
36
16
33
18
57
61
21
29
59
12
51
80
22
66
58
62
67
11
28
20
14
55
44
43
38
54
52
27
19

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.18
10 -0.65
11 -0.65
12 0.24
13 -0.76
14 -0.41
15 -0.41
16 0.42
17 -0.14
18 1.02
19 1.02
2 1.45
20 0.2
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.01
26 0.29
27 -0.15
28 0.29
29 -0.15
3 -0.34
30 0.18
31 0.15
32 0.15
33 0.15
34 0.15
35 0.42
36 0.4
37 0.15
38 0.15
4 -0.34
5 -0.34
6 -0.34
7 -0.34
8 -0.34
9 -0.68

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 10 acceptor
1 11 acceptor
1 13 donor
1 14 acceptor
1 15 acceptor
1 9 acceptor
1 9 donor
5 12 14 15 26 28 rings
6 17 20 21 22 23 24 rings
6 25 26 27 28 29 30 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
1

> <PUBCHEM_CONFORMER_ID>
02A3026100000001

> <PUBCHEM_MMFF94_ENERGY>
71.2052

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.941

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18343295998229530785
10616163 171 18410018727632305946
11370993 144 16629424470321900773
11552529 35 18343028795450581928
12363563 72 18270682107659617885
12422481 6 18056787381074816611
12553582 1 18336551598342236177
12633257 1 18124596379660663274
12788726 201 18201156555904418553
13224815 77 18333454218420956158
13544653 18 18272370935628554241
13583140 156 16988553564025186168
13631057 29 18337679736143278596
13911987 19 16890065128138441445
14787075 74 18199475544428307568
14950920 106 13758076337200924663
15484559 13 14714202573327966188
15788980 27 14851606587720708856
17357779 13 18339357573491065761
20775530 9 17974287926386462603
23559900 14 18265323079053641777
23728640 28 18338241449504821689
3027735 51 18342451509640157319
46194498 28 16806734086508213575
469060 322 10807925003738101341
5309563 4 18050854613362398699
613672 6 18122607612529811035
9709674 26 18410291397878457288

> <PUBCHEM_SHAPE_MULTIPOLES>
541.04
10.39
3.68
1.78
8.45
1.09
0.25
3.87
2.08
-3.85
-1.06
-1.02
0.15
-0.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
1164.71

> <PUBCHEM_SHAPE_VOLUME>
303.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$