3692
  -OEChem-05122414063D

 21 21  0     0  0  0  0  0  0999 V2000
   -1.4726    0.2473   -0.6949 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3812    0.0191   -1.0287 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9402    0.9499    0.9087 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8090    1.4368   -0.3644 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4718   -0.5458    0.8742 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5922   -1.6024   -0.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -0.5412   -0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8246   -1.2644    0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9483    0.0209    1.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1781    0.9238   -0.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0741    0.3560    0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5896   -1.7923   -1.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9072   -2.5396    0.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4859   -2.0986   -0.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8356   -1.1554    1.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3807   -0.1787   -2.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5478   -0.1747    2.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9042    1.5271   -0.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7449    1.6003   -0.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4387    2.1089   -1.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4209   -0.3123    1.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  2 16  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  2  0  0  0  0
  4 11  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 11  2  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  2  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3692

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.37
10 0.04
11 0.64
16 0.27
17 0.15
18 0.15
19 0.4
2 0.03
20 0.4
21 0.4
3 -0.57
4 -0.85
5 -0.85
6 0.18
7 -0.33
8 0.23
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 donor
1 4 donor
1 5 donor
3 2 3 10 cation
3 4 5 11 cation
5 2 3 7 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00000E6C00000001

> <PUBCHEM_MMFF94_ENERGY>
10.428

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.484

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17967540073223434047
11031198 65 17917719006260898198
12932764 1 18060418010681024423
13764800 53 18409737291457994315
14252887 29 11746938668132909788
14325111 11 18409730651438554455
14390081 3 18272086085044587815
15775835 57 18410849971170513512
177051 138 11602827886788419041
18186145 218 17560806536694560627
20281407 28 8718833097498556782
20767249 442 18410005516544986141
21028194 46 18411984654280435554
21119208 17 14764355937308860552
22485316 2 9727637189257516092
230 275 18201994404769803338
23402539 116 18060125553652246900
23402655 69 15697732436101388816
25 1 17704081698034625150
81228 2 17908693282675644054
94968 8 9799395759188136381
9882013 296 17967819392068513835

> <PUBCHEM_SHAPE_MULTIPOLES>
210.3
6.52
1.37
1.01
3.59
0.21
0.09
-2.95
0.56
0.21
-0.1
-0.33
-0.04
0.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
410.303

> <PUBCHEM_SHAPE_VOLUME>
128.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$