13905
  -OEChem-05052414043D

 29 29  0     0  0  0  0  0  0999 V2000
   -3.0897    1.9283   -0.4772 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8917    1.6709    0.0153 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5151   -2.3539   -0.0792 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7157   -0.3578   -0.0280 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6723   -0.3227   -0.2610 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4411    1.7364   -0.2127 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1753    0.9963    0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6657   -3.1467    0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6918    0.9994   -0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4891   -0.9428   -0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3191    1.9954    0.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3298   -4.6274    0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5710    1.0158   -0.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0107    1.4089    0.9985 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1802    0.4079    1.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3326    0.3099   -0.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1973   -2.8759    0.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3445   -2.9691   -0.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8639    2.6832   -0.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4254   -2.7930   -0.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3528    2.5890   -0.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2039    2.6875    1.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2765    1.4770    0.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3290   -4.8499    0.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1812   -4.9464   -0.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2414   -5.2230    0.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2109    0.3347    0.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9642    1.9421    1.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4415    1.6440    1.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  2 19  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 20  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 10  2  0  0  0  0
  5 13  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  2  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13905

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
38
39
22
40
30
34
41
17
28
32
6
4
24
7
37
21
13
15
20
33
14
23
31
29
8
3
27
5
19
35
26
42
36
18
2
25
9
16
11
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.33
10 0.72
13 0.72
14 0.23
19 0.4
2 -0.87
20 0.4
3 -0.87
4 -0.62
5 -0.62
6 -0.62
7 0.37
8 0.37
9 0.72

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 14 hydrophobe
1 2 donor
1 3 donor
4 2 4 6 9 cation
4 3 4 5 10 cation
6 4 5 6 9 10 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0000365100000001

> <PUBCHEM_MMFF94_ENERGY>
30.1068

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.488

> <PUBCHEM_SHAPE_FINGERPRINT>
12500047 106 18339634663839501888
12532896 13 18341334469633382196
136203 1 17978791534091428107
15042514 8 17976259363245283850
16945 1 18122618354010773109
19021347 4 18338797917661665322
19591789 44 18410579482768080063
204376 136 18410294718025957097
20510252 161 18199468933824604417
20645476 183 18115039605334303116
20645477 56 18337952393726989908
20645477 70 18118391844815890597
20871998 22 16897078942643848322
21426921 1 17977665639228989580
21524375 3 18273212014963850413
21665056 4 18337946891762379982
23402539 116 18054782047300113463
23557571 272 17984436401731484444
23598294 1 18263915717138834648
257057 1 17185589663916245070
2748010 2 18336557061424527087
3071541 12 17979070488007069629
3071541 250 17690849955893864327
3091708 16 9336523328288509890
43471831 8 18410008810637092099
458136 41 18338809900805264945
54173680 148 17833547177686109358
58807428 26 18411694370552459696
7364860 26 18123185701789009959
81228 2 17835505395136935569
81539 233 18261954038086987165

> <PUBCHEM_SHAPE_MULTIPOLES>
267.06
5.66
4.76
0.71
2.17
7.16
0.07
-6.14
1.11
-4.96
0.19
0.42
-0.1
0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
510.349

> <PUBCHEM_SHAPE_VOLUME>
164.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$