51722982
  -OEChem-04232408493D

 46 48  0     1  0  0  0  0  0999 V2000
    1.2344   -1.2052    2.3684 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6823   -1.3229   -2.2496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1855   -2.4262   -1.3801 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4889    0.3767   -1.5807 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3806    1.1207   -2.0620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7585    4.1119   -0.1721 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8567   -1.1414   -0.2115 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9320   -2.0465    0.5332 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4997   -2.2087    0.1123 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5727   -2.1035    0.8383 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3444   -2.5142   -0.0022 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9459   -1.5932   -1.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8046   -0.1718   -0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8935   -0.4420    2.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3471    0.1586    1.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1120   -2.0415   -0.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1682    0.5211   -1.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3041   -1.4877    0.5586 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4076    1.1328    1.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4259    0.0094    0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4591    2.2786    0.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3670    0.8637    1.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5967    0.5338   -0.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4332    2.6761   -0.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4791    2.2423    1.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7088    1.9124   -1.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6500    2.7666    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3370   -2.8857    0.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3215   -3.5739   -0.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9783   -1.7021    1.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8491    0.3348    3.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6175   -1.1971    2.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1661   -1.7147    1.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1757    0.9072    1.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2840    2.9623    0.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3043   -1.9016    0.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3914   -3.2030    0.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7779    0.8097   -2.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2333    0.4698    2.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6495   -0.1136   -1.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3994    2.3831   -0.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3145    3.7574   -0.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8132    2.7412   -1.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4320    2.9028    2.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8423    2.3085   -2.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8710    4.2977   -1.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2 12  2  0  0  0  0
  3 16  2  0  0  0  0
  4 17  1  0  0  0  0
  4 38  1  0  0  0  0
  5 17  2  0  0  0  0
  6 27  1  0  0  0  0
  6 46  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  8 30  1  0  0  0  0
  9 18  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  1  0  0  0  0
 18 20  1  0  0  0  0
 18 33  1  0  0  0  0
 19 21  2  0  0  0  0
 19 34  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 35  1  0  0  0  0
 22 25  1  0  0  0  0
 22 39  1  0  0  0  0
 23 26  2  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 27  2  0  0  0  0
 25 44  1  0  0  0  0
 26 27  1  0  0  0  0
 26 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51722982

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
19
13
11
10
3
16
12
18
4
2
5
9
7
14
6
8
17
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.45
10 0.44
11 0.28
12 0.58
13 0.12
14 0.37
15 -0.14
16 0.57
17 0.71
18 0.47
19 -0.15
2 -0.57
20 -0.14
21 -0.29
22 -0.15
23 -0.15
24 0.14
25 -0.15
26 -0.15
27 0.08
3 -0.57
30 0.37
34 0.15
35 0.15
36 0.36
37 0.36
38 0.5
39 0.15
4 -0.65
40 0.15
44 0.15
45 0.15
46 0.45
5 -0.57
6 -0.53
7 -0.39
8 -0.65
9 -0.99

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 2 acceptor
1 24 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 8 donor
1 9 cation
1 9 donor
3 4 5 17 anion
4 7 10 11 12 rings
6 1 7 10 13 14 15 rings
6 20 22 23 25 26 27 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
24

> <PUBCHEM_CONFORMER_ID>
03153AE600000001

> <PUBCHEM_MMFF94_ENERGY>
112.4708

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.286

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18343019995268047905
10670039 82 18339090379507597868
10764073 3 17338404832938435970
11059048 146 17842009788121112217
11595378 159 18261671570972772835
11640471 11 18260824895311063587
12422481 6 17971166185578868354
12596602 18 17532643744655653434
12633257 1 17750504079470306593
12978246 48 18335703892084061249
13122387 1 18410858780323309937
13224815 77 18409449189267591993
13257819 101 17345176991467987376
13583140 156 16878511120645261113
13965767 371 17969499299384945925
14251751 93 18341331201047368129
14251757 17 17775020002215233672
14251764 38 18339634538957941361
14429115 67 12685962353641547137
14739800 52 18193539276770199128
14950920 106 17095525046002029497
14957384 54 18263072224137406403
17974551 9 15073380054338093449
19930381 70 14808253273633815754
20715895 44 17904186041512105473
21095088 737 18271231786296047901
21315759 227 10663518367107068537
21427221 339 17895465934670905690
21458453 9 17979957897972377193
21860390 5 17552352177320087551
21864079 5 18409162242328485786
22749437 52 18338230471188812473
22907989 373 18201145608206418779
22956985 138 16241530349083410467
23379529 103 8934732140315264248
235170 7 16558747953161829357
23559900 14 18125436415113833935
238 59 15410314629276211738
341906 21 18408318899698340464
38570 142 16879939536895163276
392239 28 17680156458316637299
469060 322 18192448561309350323
5895379 119 18340484452750847840
6328613 192 18261114076429482084
7808743 9 18342173414074351387

> <PUBCHEM_SHAPE_MULTIPOLES>
515.21
10
3.76
2.02
1.18
1.89
-0.16
6.91
-0.65
3.14
0.18
-1.46
-0.26
-0.65

> <PUBCHEM_SHAPE_SELFOVERLAP>
1101.184

> <PUBCHEM_SHAPE_VOLUME>
285.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$