9580624
  -OEChem-09182618263D

 36 37  0     0  0  0  0  0  0999 V2000
    3.0210    1.7255   -0.0174 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5048    0.5133    0.0578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9902    2.4723   -0.1307 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.7975    2.3690   -0.1043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5873    0.2246   -0.0211 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4580   -0.5090    0.0183 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -1.7541    0.0301 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9226    1.8150   -0.0985 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.9608   -0.4191    0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1142    0.3655    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3702   -0.2403    0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0633   -1.8093    0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4726   -1.6306    0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3192   -2.4150    0.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6393    0.1924    0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8458   -0.3968   -0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9901    0.3960   -0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2308   -0.2317   -0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3013   -1.6196   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5957    2.4525    1.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1113   -2.3286    0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0610    0.8280   -1.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1844   -2.4482    0.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4476   -2.1094    0.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3995   -3.4975    0.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5919    1.2962   -0.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5208    1.1948   -0.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1634    0.3255   -0.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2571   -2.1308    0.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1118   -3.4130    0.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5977    2.7976    0.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6302    1.8643    1.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9731    3.3337    1.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3449    1.3930   -1.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3576   -0.0858   -1.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9497    1.4455   -1.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 20  1  0  0  0  0
  2 11  1  0  0  0  0
  2 22  1  0  0  0  0
  3  8  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  5 27  1  0  0  0  0
  6 15  2  0  0  0  0
  7 16  1  0  0  0  0
  7 21  2  0  0  0  0
  8 17  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 28  1  0  0  0  0
 19 21  1  0  0  0  0
 19 29  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 30  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  CHG  2   3  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
9580624

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.36
10 0.08
11 0.08
12 -0.15
13 -0.15
14 -0.15
15 0.3
16 0.41
17 0.13
18 -0.15
19 -0.15
2 -0.36
20 0.28
21 0.16
22 0.28
23 0.15
24 0.15
25 0.15
26 0.06
27 0.4
28 0.15
29 0.15
3 -0.52
30 0.15
4 -0.52
5 -0.46
6 -0.49
7 -0.62
8 0.91
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 anion
1 4 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
6 7 16 17 18 19 21 rings
6 9 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0092305000000001

> <PUBCHEM_MMFF94_ENERGY>
97.5101

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.841

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18261959643092882418
10595046 47 18335421296036081014
11405975 8 18411134693416839451
11595378 159 16660916673775155300
12107183 9 17832420895611729915
12403259 415 18201997767829663448
13073987 5 18335138665755469891
13167823 11 18410290307068059931
14341114 176 18411142402608796309
14528608 73 18409451418714308374
15196674 1 18409729525888350826
15250474 111 18337094718443188619
17492 89 18410855447560667523
17834072 33 18411699902322844830
17844677 252 18412831295640428785
1813 80 16805328759991595535
20645477 56 18335984182197917597
20645477 70 18341051822505678678
21065198 48 18334854995960780483
21065198 57 18411416181246855043
21267235 1 18411144657614683491
21315763 129 18410852174799959872
21709351 56 18411133666972507244
23402655 69 18410573972715189078
23557571 272 18342183271219688709
23559900 14 18270675342696048330
239999 70 18131075969804251534
3004659 81 18335140831104951458
34797466 226 17917439756330344148
3545911 37 18409730672892226925
4073 2 18113344123533221018
4214541 1 18410572851691574139
5104073 3 18410009914422731955
542803 24 17821731636866152798
543358 83 18338237051263267938
77779 3 18410573972472491963
9709674 26 18411423882171384615

> <PUBCHEM_SHAPE_MULTIPOLES>
409.35
14.96
2.73
0.72
1.78
0.51
0.03
1.07
1.53
0.91
-0.29
-0.68
0.17
0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
871.655

> <PUBCHEM_SHAPE_VOLUME>
227

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$