5452284
  -OEChem-04242416203D

 44 47  0     0  0  0  0  0  0999 V2000
    5.9393   -2.4243   -0.6943 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4598   -1.9742    1.9760 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4451    0.9513   -0.1342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1414    0.4321    0.1428 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2308   -3.3117    0.6069 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1256   -3.1330    1.8495 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8010    1.7684   -0.1999 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0913    3.1276   -0.2940 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1521    2.8446    0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9644    3.7682   -0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4394    1.4928    0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7656    0.7789   -0.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4396    3.1284    0.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5247    2.1469    0.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5856    0.3195    0.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6122   -0.4359    0.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8277    5.2517   -0.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9018    0.9848   -1.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6282    2.3536    1.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7440   -1.0189   -0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3471    1.1400    1.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -1.4320    0.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8719   -0.0112   -1.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7122   -1.2197   -0.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2711   -2.1352    0.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3935   -1.2072   -1.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4454   -3.4190   -0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5677   -2.4912   -1.9875 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3733   -2.6782    0.9847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0936   -3.5971   -1.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7453    4.1711    0.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7686   -0.6122    1.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1474    5.5423   -0.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8025    5.7147   -0.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4344    5.6083    0.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0456    1.9153   -1.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9157    3.2363    1.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3014    0.8979    1.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7461    0.1696   -1.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7700   -0.3579   -2.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0820   -4.2919    0.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0722   -2.6300   -2.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2292   -4.5966   -1.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0963   -4.1483    1.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 11  2  0  0  0  0
  5 29  1  0  0  0  0
  5 44  1  0  0  0  0
  6 29  2  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
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 17  1  0  0  0  0
 12 16  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 31  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  1  0  0  0  0
 15 21  2  0  0  0  0
 16 22  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 23  2  0  0  0  0
 18 36  1  0  0  0  0
 19 21  1  0  0  0  0
 19 37  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  2  0  0  0  0
 21 38  1  0  0  0  0
 22 24  2  0  0  0  0
 22 29  1  0  0  0  0
 23 24  1  0  0  0  0
 23 39  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 40  1  0  0  0  0
 27 30  1  0  0  0  0
 27 41  1  0  0  0  0
 28 30  2  0  0  0  0
 28 42  1  0  0  0  0
 30 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5452284

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
35
70
71
9
94
84
37
74
95
65
91
77
41
27
79
87
86
34
83
14
92
69
93
80
85
90
31
17
28
89
82
13
64
54
38
66
50
61
42
40
24
46
39
60
63
56
75
88
45
72
18
36
62
58
73
30
48
53
32
67
11
33
55
22
10
15
78
47
68
43
29
59
76
52
81
3
23
20
49
51
4
26
25
57
21
6
44
8
7
19
16
2
5
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
41
1 -0.18
10 0.37
11 0.62
12 0.12
13 -0.11
14 0.09
15 0.09
16 -0.15
17 0.06
18 -0.15
19 -0.15
2 -0.18
20 0.05
21 -0.15
22 0.09
23 -0.15
24 0.18
25 0.18
26 -0.15
27 -0.15
28 -0.15
29 0.63
3 -0.28
30 -0.15
31 0.15
32 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.57
40 0.15
41 0.15
42 0.15
43 0.15
44 0.5
5 -0.65
6 -0.57
7 -0.11
8 -0.51
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 8 acceptor
3 5 6 29 anion
5 3 14 15 19 21 rings
5 7 8 9 10 11 rings
6 12 16 18 22 23 24 rings
6 20 25 26 27 28 30 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
005331FC00000001

> <PUBCHEM_MMFF94_ENERGY>
106.2245

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.842

> <PUBCHEM_SHAPE_FINGERPRINT>
10462674 125 16121556893068443038
10483366 6 18049417294541864933
10622 236 18058435673158348135
10764073 3 17970940846267795803
10928967 22 18337964393479804522
11069576 57 17909535504708903957
11186622 123 18410295834838390126
12107183 9 18270696294364306569
12553582 1 18335700494637868552
12788726 201 18046913680125065200
12969540 37 18264766739075988148
14279260 333 17824272501539995170
14844126 61 17902784163806454856
14904385 45 18265336286647834715
15250474 111 18409727335692465262
15537594 2 18335999570385159904
16628084 112 18189894211330320253
16728300 4 17681838397911937185
17492 89 18197218255350538263
19315092 285 16771542048076772963
20775438 99 17335310102490134463
20775530 9 18342176712946857731
21133410 171 17758346964684444738
21133410 221 15021573098031921011
21703447 108 18056749060712424225
23379529 103 18127706928642925158
23559900 14 18340479088637615625
23569914 152 17771027723721596599
3146121 3 18337665327657687770
3246872 21 18410012117846838698
3729539 64 18261938671421944231
4017518 198 16753794379831967382
4280585 95 18337379496380793664
44880168 125 17773607004982568439
4573279 79 11164810122841409279
4616759 239 17845081888681662736
46194498 28 16735248264175652551
463206 1 18334868194616496106
4756261 7 17476597303988116352
5309563 4 17977959204349150459
6058803 2 18128270063391443617
70251023 43 18196653119411835123

> <PUBCHEM_SHAPE_MULTIPOLES>
587.69
11.79
6.2
1.39
4.98
3.56
0.07
-11.41
-2.58
-0.15
0.1
-0.83
-1.21
-2.89

> <PUBCHEM_SHAPE_SELFOVERLAP>
1290.119

> <PUBCHEM_SHAPE_VOLUME>
319.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$