32184
  -OEChem-05102408123D

 36 37  0     0  0  0  0  0  0999 V2000
    3.2543    0.3815    2.3576 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8654   -0.0406    0.4937 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.3977   -0.6476    0.1684 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9225    1.2117   -0.5459 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8455   -1.1047   -0.2508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8215    0.2536    0.2011 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8840   -0.6772   -0.0327 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0404    1.2813    0.7036 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1730   -0.0011   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2014    0.0066    0.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0731    2.0389   -0.5917 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8231   -2.4695    0.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2640    1.4146    0.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1086    0.9967    0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5796   -1.2515   -0.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4648    0.7416    0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9358   -1.5066   -0.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8646    3.1163   -1.6345 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8218   -3.2339   -0.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8785   -0.5102   -0.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2352    2.5053    0.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9464    1.4296   -0.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0824   -2.5567    1.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8179   -2.8741   -0.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7977    2.3181    0.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8441    1.9869    0.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8766   -2.0536   -0.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7359    3.7742   -1.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6871    2.6706   -2.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9825    3.7193   -1.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8303   -4.2937   -0.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793   -3.1412   -1.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8298   -2.8271   -0.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1995    1.5169    0.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2584   -2.4812   -1.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9344   -0.7089   -0.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7 10  2  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 11 18  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 19  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  2  0  0  0  0
 15 27  1  0  0  0  0
 16 20  2  0  0  0  0
 16 34  1  0  0  0  0
 17 20  1  0  0  0  0
 17 35  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
32184

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
33
32
18
50
34
52
53
10
6
9
4
25
22
28
43
13
62
30
29
40
54
26
45
12
59
56
37
3
47
17
49
46
57
8
24
2
16
51
58
61
31
27
41
39
7
19
23
11
42
5
38
35
21
15
63
60
64
48
20
44
36
55
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.68
10 0.58
11 0.28
12 0.28
13 0.04
14 -0.15
15 -0.15
16 -0.15
17 -0.15
2 1.49
20 -0.15
25 0.15
26 0.15
27 0.15
3 -0.33
34 0.15
35 0.15
36 0.15
4 -0.55
5 -0.55
6 0.59
7 -0.71
8 -0.57
9 -0.02

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
3 6 8 13 cation
3 7 8 10 cation
5 6 7 8 10 13 rings
6 9 14 15 16 17 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
00007DB800000001

> <PUBCHEM_MMFF94_ENERGY>
28.3808

> <PUBCHEM_FEATURE_SELFOVERLAP>
23.097

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18339927112172460085
12107183 9 17981051816814027073
12616999 72 18339361971843720424
13167823 11 18411697669251256151
13533116 47 18273211993320079043
13760787 5 18410017632827069793
13955234 65 18412265064785531456
14528608 73 18264773327428979373
15196674 1 18343299267248548571
17844677 252 18334862680052769077
18186145 218 17240202131632072771
20281475 54 18343864411756009657
20369508 70 17346594167160668850
20388580 30 18340211783000464662
20554085 129 18129376181079549032
20612939 158 18334861614605435117
20645477 70 18333448742348320218
21033648 29 13830136049132229763
21267235 1 18342181025379352939
220451 1 18059861705395392295
23081809 10 18131632288438761917
23559900 14 18412822465224792946
239999 70 18187363242531589986
25147074 1 18129117653152706112
268830 7 17821721741589096021
29717793 49 18410004421486522959
3004659 81 18411980230659422914
312423 11 18272380736817426112
3286 77 17703785873735462506
34797466 226 17894911867099969709
474 4 17314232352757801756
495365 180 16081081606565059784
5104073 3 17846779598843543907
5281201 14 18187080620402862028
6025842 7 18336267929154111038
633830 44 18113052731814178987
67856867 119 18411133662893888792
7164475 11 18410855413169118196
90127 26 17749393641952443585

> <PUBCHEM_SHAPE_MULTIPOLES>
386.74
13.53
2.84
1.26
10.62
0.59
0.5
3.19
-2.77
-5.77
-1.44
-1.83
-0.57
-1.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
773.531

> <PUBCHEM_SHAPE_VOLUME>
231.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$