65711057
  -OEChem-04182419273D

 24 25  0     0  0  0  0  0  0999 V2000
   -4.1158    2.5882   -0.6105 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0421   -2.2628    0.5403 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0388   -0.6958   -0.7988 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.0038    0.8207    0.7881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9470    1.0701   -0.2600 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0067   -0.0127    0.0059 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4136    0.0469   -0.0039 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.2052   -0.0598    0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695   -0.0979    0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9212   -0.8767   -0.8680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.7924    0.8784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9333   -1.2318    0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9940    0.0106   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3155   -0.8415   -0.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2782    0.8275    0.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3215    1.1573   -0.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4182   -1.2347    0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4101   -1.5438   -1.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3420    1.4333    1.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4047    1.9052   -0.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4333   -2.1669    0.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8402   -1.4909   -1.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7731    1.5029    1.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0219    0.0269    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 17  2  0  0  0  0
  3  7  1  0  0  0  0
  4  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  5 20  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 24  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 14  1  0  0  0  0
 10 18  1  0  0  0  0
 11 15  2  0  0  0  0
 11 19  1  0  0  0  0
 12 17  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
M  CHG  2   3  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
65711057

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.38
10 -0.15
11 -0.15
12 -0.14
13 0.13
14 -0.15
15 -0.15
16 0.5
17 0.62
18 0.15
19 0.15
2 -0.57
20 0.37
21 0.15
22 0.15
23 0.15
24 0.37
3 -0.52
4 -0.52
5 -0.54
6 -0.49
7 0.91
8 0.03
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 anion
1 4 acceptor
1 5 donor
1 6 donor
6 5 6 9 12 16 17 rings
6 8 10 11 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
9

> <PUBCHEM_CONFORMER_ID>
03EAABD100000001

> <PUBCHEM_MMFF94_ENERGY>
47.4478

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.795

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18334574620748944277
10608611 8 18341889701726017569
10646746 165 18409165497940076436
10680689 15 18261399948613836513
10912923 1 17313103068695713288
11471102 20 17632574942548382736
11796584 16 18336829663664156850
12236239 1 16732701649374837131
12403259 415 18201999954041863504
12500047 106 18336542729530071399
13167823 11 18186798071964161898
13214271 11 18413384341467863509
13675066 3 18202560709377454346
13760787 19 18114462266934439298
13760787 5 16343705435111113416
14508225 48 18264194985304104613
15219456 202 18273215287543943271
15375358 24 18273210863685430420
15653759 3 18410292531686519899
17844677 252 18336553789050123288
18186145 218 18200604609092479351
19026448 4 18342176665718028422
19026448 5 17603585227412565354
1986462 14 18408042918143082999
200 152 16630521826239980553
20279233 1 18272092686377764351
20645477 56 18335423409798372101
20645477 70 17346037753736204198
21065201 7 18335135388779552802
21426921 1 18334295379582034103
22094290 60 18334859445731164699
2306618 200 18343310262575674137
23175994 123 17632582651471574945
23402539 116 18186514410547916942
23402655 69 17702938124474814981
23493267 7 18410286978557621993
23557571 272 18410301289256939293
23559900 14 18268712710646602374
3545911 37 18339646646286184541
4214541 1 18408886217681149961
474 4 16155410890526220124
5104073 3 18341612594736101634
573450 72 18040704853605267210
77492 1 16805323292809261859
77779 3 18408041818805534960

> <PUBCHEM_SHAPE_MULTIPOLES>
321.15
9.99
1.89
0.9
5.35
0.24
-0.02
1.45
-0.35
-3.22
-0.03
0.41
0.04
1.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
683.192

> <PUBCHEM_SHAPE_VOLUME>
180.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$