55401795
  -OEChem-05102401083D

 51 53  0     0  0  0  0  0  0999 V2000
    4.4148    1.8508   -0.0384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9544   -1.8506    1.2256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7129   -0.6050   -0.5292 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8200   -0.3356    0.4968 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3502    1.7463    0.8263 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3334    0.8963    1.0275 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1247    2.7396   -0.0447 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1227    2.5460   -0.4551 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8993   -1.4395   -1.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5034   -2.3089   -0.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2361   -1.8101   -2.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5703   -2.5442    0.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3933   -0.8745   -1.8813 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0822   -1.2775    1.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8294   -0.8834   -0.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7118    1.0585    0.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6607    1.5961    1.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5670    1.4380    0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8868    0.9117    0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2885   -0.2260    0.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7695    1.5367   -0.8630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5732   -0.7388    0.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4558   -0.1139   -0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0538    1.0237   -1.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9925   -2.4287    2.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5525    0.0928   -1.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8751   -0.3787   -1.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1100   -1.5611   -2.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6100   -1.8780    0.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1950   -3.2915   -0.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5055   -2.8523   -2.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1076   -1.7438   -3.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3956   -3.1312    0.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1266   -3.1839    1.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1335    0.1467   -2.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2595   -1.1637   -2.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2315   -0.8102    1.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7794   -1.5650    2.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1293   -1.8849   -0.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7271   -0.2584   -0.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9401    2.6126    1.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5037    1.0277    2.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5759   -0.6857    1.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4840    2.4245   -1.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6851    1.5605   -1.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4647   -3.3019    2.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7267   -1.7454    2.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1149   -2.7953    1.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5120   -0.4342   -1.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1491    0.0638   -2.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7591    1.1140   -1.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 22  1  0  0  0  0
  2 25  1  0  0  0  0
  3 23  1  0  0  0  0
  3 26  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  2  0  0  0  0
  7  8  2  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 17  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 43  1  0  0  0  0
 21 24  2  0  0  0  0
 21 44  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55401795

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
114
53
113
84
17
21
67
70
117
64
51
92
27
58
45
18
59
106
47
78
103
10
16
22
98
19
87
62
81
4
60
90
39
7
93
32
115
37
68
69
72
95
65
66
34
116
63
15
55
41
108
83
80
74
118
49
100
23
3
33
36
99
6
89
96
50
107
29
30
91
109
14
82
24
40
101
111
52
44
112
48
12
104
105
28
43
110
94
102
13
11
26
25
31
85
61
56
35
76
86
1
77
9
79
75
20
88
2
54
73
38
71
42
46
8
57
97

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.57
14 0.3
15 0.3
16 0.57
17 0.32
18 0.46
19 0.05
2 -0.36
20 -0.15
21 -0.15
22 0.08
23 0.08
24 -0.15
25 0.28
26 0.28
3 -0.36
4 -0.66
43 0.15
44 0.15
45 0.15
5 0.58
6 -0.71
7 -0.42
8 -0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
3 6 8 18 cation
5 5 6 7 8 18 rings
6 19 20 21 22 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
034D5D4300000005

> <PUBCHEM_MMFF94_ENERGY>
74.6338

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.451

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18410297973399885047
12553582 1 18264787483899266539
12596602 18 15554439730189347291
12778500 126 15482405152786473083
13150687 139 18267594684022059988
13224815 77 18201157654909429454
13402501 40 18409728477968941875
13464513 79 18131631162962255574
13533116 47 17203604913140487985
1361 2 18201994435331018655
13617811 41 17385438800990314133
14251740 57 17489587848654088367
14251757 17 18334007268622414843
14251764 30 16342317752610558470
14386348 63 18407477769387971795
14617045 38 18334298656405042187
14840074 17 17988923396724469437
15183329 4 18337100169499849165
15635459 17 18342457015112958498
15664445 248 18259990383566838884
17357779 13 18200326437193714730
17492 54 18338537312849015796
20403669 9 18411417293616907053
20511986 3 16081370790623042415
20645477 70 18201994439150939364
21197605 99 17912074259556374255
2215653 11 18409156728249893341
22849339 104 17749678480078620435
23557571 272 18335983073521589324
23559900 14 18188766270887374113
239999 70 18342454846734488884
2871803 45 18410292489127288976
3004659 81 17604419692250507850
3737641 26 16341753681823718414
463206 1 18129932511823222143
5895379 119 16227163696272625356
59755656 215 18334849524683881933
6669772 16 18271804671094068678
6823239 73 18335704970157100674
9709674 26 18261948674115543505

> <PUBCHEM_SHAPE_MULTIPOLES>
492.55
12.11
2.9
1.79
10.6
0.15
0.24
-2.84
3.81
-1.45
-0.56
-0.48
-0.96
2.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
1027.43

> <PUBCHEM_SHAPE_VOLUME>
277.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$