20975611
  -OEChem-05072416573D

 35 35  0     0  0  0  0  0  0999 V2000
   -1.2645    3.2382    0.0242 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4764   -0.9314   -0.0558 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1676   -1.3987    0.0104 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8308   -1.2023   -0.0241 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1612    0.9826   -0.0190 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2267    0.7490    0.0152 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9151   -1.0948   -0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7018   -0.1694   -0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2402   -0.3292    0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4258   -1.2762    0.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2141   -0.3591   -0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0192   -0.5776   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4965   -0.8728    0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0913    1.4659    0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5063   -2.0042    0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4680    3.7799    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8468   -1.7448    0.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8980   -1.7567   -0.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7459    0.4529   -0.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7321    0.4980    0.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3401    0.2821   -0.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2513    0.3537    0.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180   -1.9441   -0.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4600   -1.9562   -0.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3621   -0.7098    0.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3705   -1.8767    1.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6704   -0.2296   -0.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6518   -0.2696    0.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0075   -2.3995    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3952   -2.6181   -0.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3786   -2.6589    0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5259   -1.6069    0.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9990    3.4141    0.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9716    3.4312   -0.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4971    4.8729    0.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  2 23  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 29  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  2  0  0  0  0
  5 11  2  0  0  0  0
  5 14  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 13 15  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20975611

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.33
11 0.72
12 0.72
13 0.37
14 0.72
16 0.23
2 -0.87
23 0.4
29 0.4
3 -0.87
4 -0.62
5 -0.62
6 -0.62
8 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 10 hydrophobe
1 16 hydrophobe
1 2 donor
1 3 donor
4 2 4 5 11 cation
4 3 4 6 12 cation
6 4 5 6 11 12 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
9

> <PUBCHEM_CONFORMER_ID>
01400FFB00000001

> <PUBCHEM_MMFF94_ENERGY>
30.089

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.565

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18410575119334099109
10756046 70 17844243149987510927
10989021 7 18339361967195565561
11265709 11 18410294726625863033
12107183 9 17325481109025228370
12841375 25 18410855494862479045
13257819 101 13398084020228525235
13288520 33 18410856559930284295
13740256 8 18335986484110880563
13862211 1 18411699924056618479
14508225 48 18409719664865219741
15242439 84 11818998478843681702
167882 2 18048318039789056709
17492 89 18266457595197818362
18006028 8 18411697699373880759
187816 3 17894631465327493683
19433438 28 18272925000170047810
200 152 18186517704746050502
20510252 161 18269837527946990136
21029758 11 18409447016087973641
21029758 27 18410857689516901365
21267235 1 18409737274009463250
21304253 13 18272092695289894353
21426921 1 18338516314147341060
2297311 6 18341339916153079886
2306618 200 18129384804561093432
23352939 185 18272378615299222168
23402539 116 18413385427962876431
23557571 272 18271250426353703796
23558518 356 18045794381319452266
23559900 14 18264202685167499128
23845131 108 17405723479962618553
4214541 1 18266740178480884234
5104073 3 18199743636397525506
573450 72 18116987794273804914
68521 5 18409730625531717597
7364860 26 18123753320878673901
77188 2 18339080496698841301

> <PUBCHEM_SHAPE_MULTIPOLES>
308.22
11.47
3.36
0.6
11.17
4.92
0
-11.34
0.33
-2.28
0.03
0.02
0.03
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
588.588

> <PUBCHEM_SHAPE_VOLUME>
190.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$