16800367
  -OEChem-04232411333D

 48 50  0     0  0  0  0  0  0999 V2000
   -3.7790    1.4469   -0.7025 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5790   -3.4342   -1.4630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8219    3.0152   -0.1730 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7204    0.3365   -0.4571 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4300   -2.1239   -1.0648 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8676   -0.6868    0.7658 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7354    2.6146   -1.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0240    4.1278   -0.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5622    3.3881    1.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5542    1.4217   -0.7712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0891   -0.9318    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1278   -1.9071    0.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3161   -1.6395    0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8539    3.7417   -1.8240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6190    3.8082    2.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0120   -1.0859   -0.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2246   -0.3892    0.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4417   -1.2161    0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5194   -3.1664    0.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1121   -2.4875   -0.9020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8721   -3.4504    0.9098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8331   -2.4754    0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3601   -0.7703   -0.5151 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8089    0.6412    1.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9308    0.2587    0.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1564    0.9637    1.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4196    3.4230   -1.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2155    2.2777   -2.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5644    5.0268   -0.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7538    4.3921    0.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2776    4.1971    0.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1338    2.5354    1.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7221    0.4923   -0.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3549    2.7776   -1.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2603    3.7023   -2.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6342    4.4933   -1.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2050    3.0976    2.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2090    4.8115    1.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1675    3.8398    3.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7832   -3.9349    0.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2491   -0.5217    0.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0097   -2.6442   -1.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1768   -4.4302    1.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8859   -2.6980    0.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9703   -1.3172   -1.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2165    1.2022    2.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9785    0.5111    0.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6011    1.7662    1.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 20  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 33  1  0  0  0  0
  5 16  1  0  0  0  0
  5 20  1  0  0  0  0
  5 42  1  0  0  0  0
  6 13  2  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 14  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 15  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  2  0  0  0  0
 12 13  1  0  0  0  0
 12 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 17  1  0  0  0  0
 16 23  2  0  0  0  0
 17 24  2  0  0  0  0
 18 22  1  0  0  0  0
 18 41  1  0  0  0  0
 19 21  1  0  0  0  0
 19 40  1  0  0  0  0
 21 22  2  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 25  1  0  0  0  0
 23 45  1  0  0  0  0
 24 26  1  0  0  0  0
 24 46  1  0  0  0  0
 25 26  2  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16800367

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.57
10 0.57
11 0.12
12 0.09
13 0.36
16 0.12
17 0.18
18 -0.15
19 -0.15
2 -0.57
20 0.63
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
3 -0.81
33 0.37
4 -0.55
40 0.15
41 0.15
42 0.37
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
5 -0.55
6 -0.63
7 0.33
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 cation
1 4 donor
1 5 donor
1 6 acceptor
6 11 12 18 19 21 22 rings
6 16 17 23 24 25 26 rings
6 5 6 13 16 17 20 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>
8

> <PUBCHEM_CONFORMER_ID>
01005A6F00000001

> <PUBCHEM_MMFF94_ENERGY>
76.6367

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.702

> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 18120652436538387651
10165383 225 17327769204694772356
10498660 4 18263073344970935253
1100329 8 18335708260640482793
12035759 4 14880613469477260303
12403259 226 18343019987026746850
12422481 6 17619316124976746936
128993 33 17474948723124592180
13140716 1 18410855511720777057
13402501 40 18341324548126968481
138480 1 15886578699258565941
140371 6 18410582794699113525
14123250 116 17769090151028080273
14363568 33 17761507184582676136
14466204 15 17182488500182233426
14713325 29 18339934710159634058
19311894 1 16327095877460210191
19591789 44 16751007731681846309
20465049 17 16758329873780729421
20510252 161 18409165472413021851
20905425 154 17902804289938736141
21033648 29 18059564854172103002
23536364 44 17484827934675458334
23557571 272 18410299116088013302
23558518 356 17695339283508414473
238 59 16676384367057777701
23845131 108 17760661261310494337
3524813 1 18201431532326396578
469060 322 18260843587040339425
57091435 65 17614282594850772452
6287921 2 17478607275109173042
81228 2 18263660501650200235

> <PUBCHEM_SHAPE_MULTIPOLES>
503.41
7.08
6
1.47
3.66
5.61
0.14
-4.31
1.23
-2.08
-0.62
0.4
1.07
1.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
1078.301

> <PUBCHEM_SHAPE_VOLUME>
277.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$