27501
  -OEChem-10101916443D

 39 40  0     0  0  0  0  0  0999 V2000
    1.2193    3.3090   -0.2567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8378   -0.6904    0.2088 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1732    1.4779    0.4045 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0744    2.1640   -0.4915 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8917    3.6495    0.6261 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7844    0.2080   -0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8772    0.6130    0.8925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2561   -1.9004    0.7886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7447   -1.0332   -0.8861 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4063    1.1138   -0.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3341   -2.8186    1.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3589    0.2130   -1.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0531    2.8374    0.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9805   -0.2380   -0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7227   -0.7335    0.9482 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7858   -1.0326   -1.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2675   -2.0163    0.8908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3304   -2.3154   -1.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0714   -2.8072   -0.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2029    1.1372   -0.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2010   -0.2547   -1.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3856   -0.2327    1.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4561    1.1227    1.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6326   -2.4451    0.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6364   -1.6726    1.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2432   -1.6196   -1.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5874   -1.6265   -0.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0485   -2.2760    1.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8811   -3.3423    0.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8738   -3.5931    1.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7410    0.8995   -0.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6592    0.7500   -2.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2073   -0.0726   -2.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8810   -0.1260    1.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2112   -0.6595   -2.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8440   -2.3994    1.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1776   -2.9315   -2.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6017    4.6054    0.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4953   -3.8061   -0.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 13  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4 10  2  0  0  0  0
  5 13  2  0  0  0  0
  5 38  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 14  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 34  1  0  0  0  0
 16 18  2  0  0  0  0
 16 35  1  0  0  0  0
 17 19  2  0  0  0  0
 17 36  1  0  0  0  0
 18 19  1  0  0  0  0
 18 37  1  0  0  0  0
 19 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
27501

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
19
15
13
25
18
14
6
21
24
10
23
22
17
9
16
7
1
12
11
4
26
5
20
2
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.09
10 0.41
13 0.65
14 0.09
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.81
3 -0.47
34 0.15
35 0.15
36 0.15
37 0.15
38 0.4
39 0.15
4 -0.51
5 -0.85
6 0.27
7 0.37
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 cation
1 5 donor
3 3 4 10 cation
3 3 5 13 cation
5 1 3 4 10 13 rings
6 14 15 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
00006B6D00000003

> <PUBCHEM_MMFF94_ENERGY>
55.8944

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.765

> <PUBCHEM_SHAPE_FINGERPRINT>
11265709 11 18339077077777448120
11322862 65 17476086721895882660
116883 192 18270113488038382853
12363563 72 18340770347127982991
12553582 1 18267320758389228610
12707595 3 18408893953033736359
12788726 201 18195807371114791809
13004483 165 18123447420074921202
13083527 12 18339906161532980208
14848160 33 18411417349599863599
15163728 17 16372437962993964020
16752209 62 17901099724935385201
19591789 44 17402057089539966866
20028762 73 17912091543327647705
20600515 1 17900783194367325841
20626108 58 17986362638512608367
20642791 13 18126550237424563928
20645477 70 18268145547229991415
21452121 199 18411689989670032296
21524375 3 17401775618858204032
23184049 29 18265900163928303400
23419403 2 17829004885184107900
23526113 38 18335971073883896771
23557571 272 18126848188650059642
23559900 14 18335973238346928072
23728640 28 17470456131651265594
238 59 17836625789196606359
257057 1 18339638936904368640
3060560 45 17833833050667562053
314173 41 18408328782608480019
621550 34 17686342379870530699
6338986 31 18341046320150795340
7399639 24 17543907262736277113
81228 2 18124880062155819801
9709674 26 18335695104997510183

> <PUBCHEM_SHAPE_MULTIPOLES>
365.22
6.59
4.22
1.28
4.15
2.81
0.16
-5.67
1.15
-0.64
-0.79
0.44
-0.66
0.72

> <PUBCHEM_SHAPE_SELFOVERLAP>
752.624

> <PUBCHEM_SHAPE_VOLUME>
211.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$