1511959
  -OEChem-04242405443D

 38 40  0     0  0  0  0  0  0999 V2000
   -2.4696   -2.2543    0.2578 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0431    2.2229    1.6478 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5144   -3.5182    1.0806 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1449    1.0686   -1.3583 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.3770    0.8083   -2.6334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3276    0.5829    0.5705 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5059    0.4107   -0.1306 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1579   -0.6164   -1.1237 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1198    0.6951   -1.5682 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284    0.7989   -1.5062 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.3963   -0.4706    0.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7979   -1.7498    0.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416   -0.1495    0.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1283   -0.7811   -0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0693    1.2730   -1.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1391    1.7256    1.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7975    0.1693   -0.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6279   -0.1682    1.8841 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1413   -2.8751    0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5350    2.6040   -1.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1521    0.4724   -0.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3688    2.3626    1.9854 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9822    0.1348    2.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7443    0.4552    0.8998 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6072   -3.2013   -1.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3144    0.1784   -1.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0471   -0.4179    2.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9924    3.3777   -0.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4475    2.6589   -1.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7714    2.8427   -2.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1710    2.5387    3.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2528    1.7252    1.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5664    3.3224    1.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4431    0.1209    3.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7963    0.6858    1.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1897   -2.5022   -2.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2828   -4.2121   -1.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6976   -3.1341   -1.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 16  2  0  0  0  0
  3 19  2  0  0  0  0
  4 10  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
 10 21  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 19  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 15 20  1  0  0  0  0
 16 22  1  0  0  0  0
 17 21  1  0  0  0  0
 17 26  1  0  0  0  0
 18 23  2  0  0  0  0
 18 27  1  0  0  0  0
 19 25  1  0  0  0  0
 20 28  1  0  0  0  0
 20 29  1  0  0  0  0
 20 30  1  0  0  0  0
 21 24  2  0  0  0  0
 22 31  1  0  0  0  0
 22 32  1  0  0  0  0
 22 33  1  0  0  0  0
 23 24  1  0  0  0  0
 23 34  1  0  0  0  0
 24 35  1  0  0  0  0
 25 36  1  0  0  0  0
 25 37  1  0  0  0  0
 25 38  1  0  0  0  0
M  CHG  2   4  -1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
1511959

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
3
2
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.16
10 0.91
11 0.08
12 0.12
13 0.03
14 0.24
15 0.01
16 0.57
17 -0.15
18 -0.15
19 0.49
2 -0.57
20 0.18
21 0.13
22 0.06
23 -0.15
24 -0.15
25 0.06
26 0.15
27 0.15
3 -0.57
34 0.15
35 0.15
4 -0.52
5 -0.52
6 -0.31
7 0.44
8 -0.34
9 -0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 anion
1 5 acceptor
3 7 8 14 cation
3 7 9 15 cation
5 7 8 9 14 15 rings
6 1 6 7 11 12 14 rings
6 13 17 18 21 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
0017121700000001

> <PUBCHEM_MMFF94_ENERGY>
92.1173

> <PUBCHEM_FEATURE_SELFOVERLAP>
53.432

> <PUBCHEM_SHAPE_FINGERPRINT>
10759866 29 17967806163274090210
11640471 11 17603868935698507956
12236239 1 17822277012177409114
12714826 92 18192437582840223851
13140716 1 18124299756941162595
13149001 5 18056187222812205761
133893 2 18048039571067796962
13994607 96 16299537000265981628
14181834 199 17907000795046353458
15163728 17 17896051965546266252
15463212 79 18042688484815374890
16752209 62 18263915704127663082
16945 1 18261939817740264547
17357779 13 17489871578504576664
17492 54 17895466020881455837
17780758 139 11743018845256552548
18981168 100 17462313268894922711
20600515 1 18130494344700310904
20645476 183 17895754126976733530
20715895 44 17174023467924435797
20739085 24 15250760820910362761
21731516 1 9583219635478870688
22907989 373 18196111021102370028
2334 1 17764005253990181923
23366157 5 17825657859882904099
23419403 2 15979722190813752995
23557571 272 17982448501866703016
23558518 356 17982729671710864203
23559900 14 18124292940184738754
238 59 17632580439980136110
2748010 2 17834370678247842267
2818148 4 17630058061632546163
469060 322 18116172106758607187
474 4 16008745853196478244
633830 44 17632856442835994177

> <PUBCHEM_SHAPE_MULTIPOLES>
469.96
7.24
3.26
2.06
3.19
2.3
0.29
-3.17
3.83
-1.61
-0.38
1.22
-1.02
-0.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
1011.235

> <PUBCHEM_SHAPE_VOLUME>
260.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$