44200882
  -OEChem-07012623213D

 44 46  0     1  0  0  0  0  0999 V2000
    6.1777   -1.4279    1.0636 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2788    0.9561   -0.3951 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9357    4.1538    0.2608 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2376    1.6263   -0.1199 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1694    1.3273    1.5118 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3968    0.7777    1.8318 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9331   -4.5632   -0.5013 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1721   -2.0116   -0.6325 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9453    1.9370   -0.7092 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8690    3.4529   -0.9848 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1443    1.4129    0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8177    0.3753   -0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0277    3.9657   -1.8343 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0613    0.1329    0.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1417   -0.6544   -0.8336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0102    0.5776    0.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6288   -1.1393    0.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7711    1.2520    1.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7093   -1.9263   -0.9047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9530   -2.1689   -0.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3070    0.0318    0.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1281   -0.3842    1.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7471   -0.0828   -0.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3894   -0.9147    1.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0083   -0.6135   -1.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8296   -1.0293   -0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4945   -3.4918   -0.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1222   -1.5713   -0.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8457    1.4670   -1.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0895    3.6983   -1.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6387    2.3210    0.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9878    3.8867   -1.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8886    5.0298   -2.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0917    3.4250   -2.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1720   -0.5377   -1.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8351    5.1020    0.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2915    1.4528    2.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8325    1.0782    1.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7495    2.1646    0.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1681   -2.7181   -1.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8055   -0.3041    2.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1363    0.2302   -1.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0182   -1.2343    2.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3379   -0.6966   -2.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 11  1  0  0  0  0
  2 16  1  0  0  0  0
  3 10  1  0  0  0  0
  3 36  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 31  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  2  0  0  0  0
  6 16  2  0  0  0  0
  7 27  3  0  0  0  0
  8 28  3  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
 10 13  1  0  0  0  0
 10 30  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 15 35  1  0  0  0  0
 16 21  1  0  0  0  0
 17 20  2  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 20  1  0  0  0  0
 19 40  1  0  0  0  0
 20 27  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 41  1  0  0  0  0
 23 25  2  0  0  0  0
 23 42  1  0  0  0  0
 24 26  2  0  0  0  0
 24 43  1  0  0  0  0
 25 26  1  0  0  0  0
 25 44  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44200882

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
57
71
3
36
53
86
98
101
75
16
91
2
40
22
52
94
27
97
30
103
80
49
12
77
73
38
43
47
66
24
9
28
19
74
85
4
17
7
35
95
88
20
78
8
64
104
48
81
83
82
61
69
87
76
93
105
25
10
92
68
42
63
14
32
67
72
11
29
89
55
54
56
96
84
107
59
21
41
50
13
106
60
37
65
62
90
45
79
23
5
102
39
58
15
26
70
33
51
99
46
31
44
100
6
18
34

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.18
10 0.28
11 0.3
12 0.1
14 -0.14
15 -0.15
16 0.43
17 0.18
18 0.14
19 -0.15
2 -0.28
20 0.07
21 0.05
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 0.07
27 0.48
28 0.48
3 -0.68
31 0.4
35 0.15
36 0.4
4 -0.87
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
5 -0.34
6 -0.34
7 -0.56
8 -0.56
9 0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 acceptor
1 3 donor
1 4 cation
1 4 donor
1 7 acceptor
1 8 acceptor
5 2 5 6 11 16 rings
6 12 14 15 17 19 20 rings
6 21 22 23 24 25 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
02A273B200000001

> <PUBCHEM_MMFF94_ENERGY>
70.8056

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.674

> <PUBCHEM_SHAPE_FINGERPRINT>
10670039 82 14996549673966784079
11497681 19 18199474273481978790
11828532 37 16878792750610092179
12107183 9 18197794215203355529
12166972 35 18342177773729978507
12202916 173 18113892780594935506
12363563 72 18115320981463449008
12403259 226 18195526983550576010
12623949 98 17988369152976206118
13533116 47 18339645663345419553
13782708 43 17749964374845658907
13911852 28 18339081479987389071
13955234 65 18197782317674557441
14251740 57 17775017755715541678
14341114 328 16630524059543925016
1454969 45 18410016559586542156
14863182 85 17632308894883281508
15183329 4 14345789427089001827
15250474 111 17985542497601953031
15510800 12 18260838098204581875
17492 89 18197215850411763858
17857418 61 17988925617681581167
1813 80 18270412610940540157
19315092 285 17988924423248403938
19841028 212 18342175553554659747
20028762 73 18130790001601757422
20645477 70 18188211025836120081
20691028 202 10014995687423673954
21033650 10 16589435176680273164
21133410 58 18335132125196232263
22224240 67 18129656534795222472
23559900 14 16878511253773468541
2838139 119 8718829764873363435
3004659 81 17988374766424277293
4017518 198 15377089200604406034
44802255 64 15293013403909959700
46194498 28 17968371355453654477
5104073 3 17774724147403219067
5309563 4 18337956662565493790
57035037 87 14996566244377912516
5718773 13 18262231111007543554
57527573 199 15395666175183114152
59682541 52 18335415833728997229
6025842 7 18191309483836506485
613672 6 18187936045087331970
6442390 28 11023811890816139748
70251023 43 18408322207456732961
7970288 3 18339081492994246863

> <PUBCHEM_SHAPE_MULTIPOLES>
541.45
16.74
4.42
1.39
24.22
1.46
-0.19
-18.08
-0.14
-7.12
1.98
0.3
0.47
-0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
1163.04

> <PUBCHEM_SHAPE_VOLUME>
299.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
