57369298
  -OEChem-04192403053D

 40 41  0     0  0  0  0  0  0999 V2000
    2.5848   -4.0954   -0.2713 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0102    3.7871   -0.3756 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5363    2.2579   -0.4864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9188   -2.0715   -0.4226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8151    0.3954    0.0707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1220    4.4877    0.5667 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2816    3.6783    0.5912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7720    4.4705   -1.6904 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9488    1.6032    0.1004 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.9079    2.3923    0.2760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4610   -2.1899    0.1322 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0862   -0.5249    0.1873 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9117   -1.5781    0.0494 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7065    1.4335    0.1456 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.2629    0.1523    0.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5388   -0.2253    0.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860    1.5403    0.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1643   -0.8572    0.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8156   -1.6436   -0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6725   -2.5992   -0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3023   -1.3943   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9778   -4.0647   -0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6536    0.7327    0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8107   -0.0990    0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1715   -2.4754   -0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1882    0.1151    0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5491   -2.2614   -0.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0574   -0.9662   -0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8768    1.5038    1.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5206    2.0738    1.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4075   -4.2835   -1.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6898   -4.3457    0.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0647   -4.6535   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5499   -2.5226   -0.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4011    1.7858    0.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1374    0.7470    0.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2396   -3.0934   -0.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1359   -0.8373   -0.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0774    5.4565    0.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8236    4.4800    0.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  2  0  0  0  0
  3 17  1  0  0  0  0
  4 19  2  0  0  0  0
  5 23  2  0  0  0  0
  6 39  1  0  0  0  0
  7 40  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  2  0  0  0  0
 11 18  1  0  0  0  0
 11 20  2  0  0  0  0
 12 13  1  0  0  0  0
 12 18  2  3  0  0  0
 13 21  1  0  0  0  0
 13 34  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 23  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
 22 31  1  0  0  0  0
 22 32  1  0  0  0  0
 22 33  1  0  0  0  0
 23 35  1  0  0  0  0
 24 26  2  0  0  0  0
 24 36  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
 27 37  1  0  0  0  0
 28 38  1  0  0  0  0
M  CHG  2   9  -1  14   1
M  END
> <PUBCHEM_COMPOUND_CID>
57369298

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.18
10 -0.52
11 -0.66
12 -0.49
13 -0.46
14 0.91
15 -0.12
16 0.03
17 0.42
18 0.65
19 0.56
2 1.51
20 0.39
21 0.1
22 0.06
23 0.5
24 -0.15
25 0.18
26 0.13
27 -0.15
28 -0.15
3 -0.55
34 0.4
35 0.06
36 0.15
37 0.15
38 0.15
39 0.5
4 -0.57
40 0.5
5 -0.57
6 -0.77
7 -0.77
8 -0.7
9 -0.52

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 10 acceptor
1 11 acceptor
1 13 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
1 9 anion
3 11 12 18 cation
4 2 6 7 8 anion
6 11 15 16 18 19 20 rings
6 21 24 25 26 27 28 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
036B62D200000001

> <PUBCHEM_MMFF94_ENERGY>
49.8732

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.177

> <PUBCHEM_SHAPE_FINGERPRINT>
10670039 82 18336280007040458884
11045515 52 18334573577224540909
12107183 9 17399230855231466618
12788726 201 18261391083595798115
1361 2 17979068611274815688
138480 1 15384437206399479489
14955137 171 18263662731439775555
15196674 1 18412545431022889034
15320467 1 18411419510010442552
15961568 22 18336549421432439028
19611394 137 17609786653461750194
19930381 70 18122341543447810088
20642791 178 18045229494330687813
20775438 99 17763977555345514885
21033648 144 18412538804209838726
22113638 7 17906167713636228364
23559900 14 18342735196251037226
24771750 20 17611473321583609461
3380486 145 18336561511469555955
350125 39 18123193406986771353
4073 2 18115029727115958682
5104073 3 18408888442485337858
9709674 26 18342183215385997294

> <PUBCHEM_SHAPE_MULTIPOLES>
515.07
11.47
6.04
0.74
5.83
3.86
-0.13
-2.23
0.1
-1.94
-1.01
-0.18
0.46
0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
1073.192

> <PUBCHEM_SHAPE_VOLUME>
294.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$