3371117
  -OEChem-05052412053D

 36 38  0     0  0  0  0  0  0999 V2000
   -0.1616   -0.4776   -2.5500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9213    0.9202    0.5764 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9105    0.0259   -1.6814 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9844   -0.9577    0.7747 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2466    4.1189   -1.1296 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2337   -1.3430   -0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2235   -0.4427    0.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1670   -0.9066   -0.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7792   -0.0158   -0.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3069   -0.5200    0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6117   -0.4246   -1.6043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5513   -2.6841   -0.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9021    1.8639    0.9744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5341   -0.8843    0.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8619   -3.1257   -0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0959    0.4294   -0.7218 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1790   -0.5755    1.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8534   -2.2258    0.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2908    3.2529    1.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9553    0.3693    0.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4978   -0.1332    1.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7075    3.7359   -0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9521    1.2047    0.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7871   -3.3943   -0.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3414    1.5839    1.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7106    1.9179    0.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2614    0.3740   -2.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3402   -0.2238    0.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1106   -4.1702   -0.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4601    0.8197   -1.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8358   -0.9622    2.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8737   -2.5705    0.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0633    3.9534    1.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5140    3.2362    1.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9812    0.7128    0.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1676   -0.1799    2.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  2 23  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 27  1  0  0  0  0
  4  8  2  0  0  0  0
  4 10  1  0  0  0  0
  5 22  3  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  2  0  0  0  0
  7 14  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  2  0  0  0  0
 10 17  2  0  0  0  0
 12 15  1  0  0  0  0
 12 24  1  0  0  0  0
 13 19  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 18  1  0  0  0  0
 14 28  1  0  0  0  0
 15 18  2  0  0  0  0
 15 29  1  0  0  0  0
 16 20  1  0  0  0  0
 16 30  1  0  0  0  0
 17 21  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 22  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 21  2  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3371117

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.57
10 0.18
11 0.63
12 -0.15
13 0.37
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.2
2 -0.87
20 -0.15
21 -0.15
22 0.36
23 0.4
24 0.15
27 0.37
28 0.15
29 0.15
3 -0.55
30 0.15
31 0.15
32 0.15
35 0.15
36 0.15
4 -0.63
5 -0.56
6 0.09
7 0.1
8 0.36
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 cation
1 2 donor
1 3 donor
1 4 acceptor
1 5 acceptor
6 3 4 8 9 10 11 rings
6 6 7 12 14 15 18 rings
6 9 10 16 17 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
6

> <PUBCHEM_CONFORMER_ID>
0033706D00000001

> <PUBCHEM_MMFF94_ENERGY>
71.176

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.702

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17262768345304353353
11578080 2 17393011334786018151
11582403 64 17052976041808485800
11595378 159 18334581226308042248
11725454 13 17559093407436848486
11833330 49 18339363075644872083
12107183 9 17976251336552632698
12236239 1 17968094291234633595
12788726 201 18335431217452733091
13009979 54 18041006180053065250
13583140 156 17845638301479016170
13965767 371 17682971989572774553
14178342 30 18336259059946970034
15484559 13 14036240431635268960
15961568 22 18124311877260432496
17876694 64 18041290936458461485
17980427 23 17773037677714413839
200 152 17096073813752158682
20600515 1 18128833017407008971
21033648 29 16989120959633749874
21304303 282 17978196436962073701
23366157 5 17398108735159003271
23402539 116 18200871876766131831
23419403 2 17830987463620352389
23557571 272 18130805459277485279
23559900 14 18129680641971998798
238 59 15912189894440499480
3187 122 18268693077828879313
350125 39 17907597830461362627
469060 322 18266481921891940859
633830 44 13686305716235682066
7808743 9 18339936913346299976
81228 2 18198932295463129155
90316 7 18411140268447926339
9925002 15 16697506483980469455

> <PUBCHEM_SHAPE_MULTIPOLES>
426.96
8
3.92
1.6
7.73
4.68
-0.55
-1.34
2.84
-6.39
-0.22
1.04
0.18
-0.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
928.115

> <PUBCHEM_SHAPE_VOLUME>
228.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$