44249597
  -OEChem-10101915553D

 34 36  0     0  0  0  0  0  0999 V2000
    1.1392    3.2557    0.7861 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6658   -3.4623    0.0788 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.6582   -2.9854    0.8278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1935    1.9660    0.3609 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8823    0.7766    0.1002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7582   -2.6352    0.3364 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.4493   -0.5458   -0.7686 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2107    1.0295    0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4261    1.4418   -0.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9893   -0.3214    0.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4200    0.5033   -0.7513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9829   -1.2599    0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2103    1.8715    0.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1983   -0.8475   -0.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6903    2.8819   -0.7708 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2332    1.0408    0.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2200    0.0286   -0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5669    2.3288    0.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9466   -1.3129    0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4753    0.3572   -0.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9232   -2.2714   -0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1470   -1.8400   -0.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0527   -0.6368    0.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5547    2.9040    0.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3729    0.8078   -1.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9952   -1.5503   -0.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6405    3.0190   -1.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9065    3.2957   -1.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7449    3.4606    0.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5376    2.7761    0.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9816   -1.6335    0.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7643    1.3781   -0.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7329   -3.3228    0.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9423   -2.5479   -0.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 18  1  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 24  1  0  0  0  0
  5 13  2  0  0  0  0
  5 16  1  0  0  0  0
  6 12  1  0  0  0  0
  7 20  1  0  0  0  0
  7 22  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  2  0  0  0  0
 10 23  1  0  0  0  0
 11 14  2  0  0  0  0
 11 25  1  0  0  0  0
 12 14  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 30  1  0  0  0  0
 19 21  2  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 22  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
M  CHG  2   2  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
44249597

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
62
110
66
8
40
13
22
35
106
43
84
14
55
7
69
26
57
2
37
107
34
31
109
5
17
91
51
27
104
42
54
12
63
32
6
50
3
59
81
53
105
48
11
41
4
52
72
85
15
30
102
80
33
19
28
68
76
60
9
56
21
82
90
10
47
64
18
97
24
36
83
108
88
38
25
78
46
93
58
103
29
45
89
39
77
23
79
87
20
65
98
94
74
96
16
92
99
73
49
86
75
95
61
101
44
67
100
71
70

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.08
10 -0.15
11 -0.15
12 0.13
13 0.46
14 -0.15
15 0.14
16 0.17
17 0.05
18 -0.11
19 -0.15
2 -0.52
20 0.16
21 -0.15
22 0.16
23 0.15
24 0.4
25 0.15
26 0.15
3 -0.52
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.58
5 -0.57
6 0.91
7 -0.62
8 0.1
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 2 anion
1 3 acceptor
1 4 donor
1 7 acceptor
3 4 5 13 cation
5 1 5 13 16 18 rings
6 7 17 19 20 21 22 rings
6 8 9 10 11 12 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
2

> <PUBCHEM_CONFORMER_ID>
02A331FD00000001

> <PUBCHEM_MMFF94_ENERGY>
70.1815

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.753

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18411703205179199286
10693767 8 17841405302456758991
10764073 3 17755904894362518937
107951 10 17241618212952490201
10803635 8 18042400240411179604
11458722 379 18336546019179848387
12553582 1 18340491062805652344
12555020 224 18338227177170234981
12596602 18 13542164066671176078
12633257 1 18271821111369210259
12788726 201 17982165622119240544
13402501 40 18412545392420807655
13533116 47 18129941316616968001
13544592 145 18409721872757821909
13989917 61 17328588830785716643
14251740 79 18341613659993563465
14251757 5 18336549304824490036
14790565 3 17763750892599510497
14866123 147 17911524186067705473
14910302 57 18334282180509828133
14931854 50 18335698291288244335
15163728 17 15866014796200086071
15196674 1 18411699851052028812
15352361 1 18413389821935686726
15880784 105 16343406371879309492
17492 89 18267582596918127135
17859628 97 18120091689480838641
20286276 3 18338802320177723777
20403669 9 18272657830901322550
20693207 138 18410007771065654940
20871999 31 18335702702367128948
21250096 35 18271804584377409004
21315764 371 15410025419195439342
221357 26 18410571807977825327
221490 88 18339364187973011680
2215653 11 18341321219981274461
22393880 68 18407755937282120906
23379529 103 18200326407593589934
23559900 14 18340196492184083769
3004659 81 18189054201457958342
314173 41 18412831287266856388
335352 9 18341329977546522725
350125 39 18336829685381385057
4214541 1 18410011000849191925
4280585 95 18335695010745301304
44062 13 18411699885332912415
46194498 28 17822010964301739604
474144 1 17533482453158888458
4921388 177 16805899453950198011
5104073 3 18273494572266993648
5486654 36 18340220630063415329
56633871 153 17977398445187889427
6433294 58 18267867357707992210
6823239 73 18341604945626025192
9709674 26 18339635762981559145

> <PUBCHEM_SHAPE_MULTIPOLES>
424.94
11.06
4.01
0.82
5.85
0.8
0.02
4.92
3.23
-1.97
-0.81
-0.03
-0.13
1.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
916.38

> <PUBCHEM_SHAPE_VOLUME>
236.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$