21462300
  -OEChem-06192423203D

 25 26  0     0  0  0  0  0  0999 V2000
    1.3216    2.2713    0.5069 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2998    0.9989   -0.3904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0098    1.7706   -0.3409 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8259   -0.7857   -0.5970 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4143   -0.1169   -0.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1834    0.5089   -0.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8945   -0.1423   -1.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1915    0.7912    0.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9288   -1.4130   -0.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4574    0.4572    0.8985 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1891   -1.7563   -0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9414   -0.8317    0.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9615   -0.1490   -0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7527   -1.0249    0.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8832   -0.5783    1.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4274    0.5865   -2.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4973   -0.9106   -2.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3565   -2.1512   -1.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0486    1.1752    1.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6187   -1.7373   -0.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5817   -2.7546   -0.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9190   -1.1141    1.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4028   -2.0309    0.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4551   -1.2233    1.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2673    0.4199    1.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  2 13  2  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  2  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21462300

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 0.18
10 -0.15
11 -0.15
12 -0.15
13 0.62
14 -0.14
15 -0.3
18 0.15
19 0.15
2 -0.57
20 0.37
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
3 -0.51
4 -0.73
6 0.11
7 0.48
8 0.04
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 15 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 donor
5 1 3 5 6 8 rings
6 5 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
01477D1C00000001

> <PUBCHEM_MMFF94_ENERGY>
23.1962

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.503

> <PUBCHEM_SHAPE_FINGERPRINT>
10980938 120 18130502024212170020
11086676 242 18131348596699919920
11471102 22 18411419548247923058
11796584 16 16879331338902544250
12006461 19 17749114430370575219
12251169 10 18273495701774514671
124424 183 18336818706969969813
12507560 40 18409165515584338221
12633257 1 18339933705095128051
12644460 14 18338245980189319272
12670546 177 7853570180643385089
12824470 246 17387402455136455202
12892183 10 18201723955137613587
13296908 3 18334009480229923911
13675066 3 18410288103759990285
14252887 29 18342458114956941130
15375462 189 18335412461536396474
15422964 175 18335702685129270134
15501101 241 18337102458084155492
15527383 91 18411984671460142529
15653759 3 18333452041057231317
15885798 251 18259991465945459161
16945 1 18198036219224478068
17844478 74 18334848390559315020
18915474 69 14129061438947824643
20281407 28 17603581894096041575
20645477 70 18263627597937342279
20871998 22 18271250404710224734
21065199 12 18410576210451003929
231179 274 12175625070437305898
23184049 59 17988644073199391023
23382010 3 11097866215017440069
2748010 2 17984118402368095740
42 15 18408045113187973363

> <PUBCHEM_SHAPE_MULTIPOLES>
296.71
8.09
1.85
1.14
7.33
0.63
0.01
-2.91
-3.83
-1.27
-0.1
0.57
-0.08
0.59

> <PUBCHEM_SHAPE_SELFOVERLAP>
619.378

> <PUBCHEM_SHAPE_VOLUME>
169.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
