91681
  -OEChem-04192411093D

 48 50  0     1  0  0  0  0  0999 V2000
   -3.0987   -1.9090    0.0531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9047   -0.8088    1.8795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8970    0.2951    2.2906 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6078   -2.4704   -0.5329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3722    0.3972    0.0131 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8036    0.4026    0.1269 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6133    1.0405   -0.9606 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5086    1.6994    0.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5880   -0.9634    0.5872 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9149    0.4608   -1.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1183   -0.8319    0.4472 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8850    0.3497    0.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5395    0.4234   -0.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3338   -0.8019    0.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1585   -1.7258   -0.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9509    1.6956    0.3179 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5369    0.3435    1.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2401   -2.7812   -0.8665 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4638   -2.0762   -0.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4892    1.5432    0.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8553   -0.2038   -2.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1686    2.8886   -0.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6292    3.0327   -0.9921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1019    1.5426   -1.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9162    2.6051    0.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3862    1.7100    1.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3788   -1.5937    1.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6472    1.2761   -1.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3231   -0.2529   -0.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5935   -0.8772    1.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9748    0.4289   -0.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2334    0.3443   -1.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6357    0.4661   -0.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1224   -1.0604   -1.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1701   -2.1849   -0.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4803    1.8929    1.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3573   -3.0534   -1.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0503   -3.6666   -0.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9264    2.4540    0.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5409    0.5123   -3.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1401   -1.0326   -2.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8391   -0.5947   -3.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8377    3.8090   -0.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5662    2.7889   -1.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4435   -2.7205    0.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2765    3.0246   -0.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9578    2.2476   -1.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7839    3.9871   -1.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 45  1  0  0  0  0
  2 14  2  0  0  0  0
  3 17  2  0  0  0  0
  4 19  2  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 27  1  0  0  0  0
 10 21  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 11 30  1  0  0  0  0
 12 17  1  0  0  0  0
 12 20  2  0  0  0  0
 13 16  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 15 18  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 20  1  0  0  0  0
 16 22  1  0  0  0  0
 16 36  1  0  0  0  0
 18 19  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 23  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91681

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
38
40
47
26
15
34
22
16
32
30
25
44
21
28
42
43
23
45
37
11
33
6
8
17
19
18
39
14
49
36
48
5
31
4
27
35
29
46
20
41
12
3
24
9
13
2
10
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.65
10 0.09
11 0.06
12 -0.12
14 0.72
16 0.14
17 0.62
18 0.06
19 0.45
2 -0.57
20 -0.29
24 0.1
25 0.1
26 0.1
3 -0.57
31 0.37
39 0.15
4 -0.57
45 0.5
5 -0.58
6 0.15
7 -0.19
8 -0.2
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 21 hydrophobe
1 23 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 donor
3 1 2 14 anion
5 9 11 15 18 19 rings
6 9 11 12 13 16 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
6

> <PUBCHEM_CONFORMER_ID>
0001662100000001

> <PUBCHEM_MMFF94_ENERGY>
39.4725

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.912

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 17313094251096498637
11405975 8 18260832561932935457
116883 192 18051978022056132856
12403259 415 17676496050715688945
12553582 1 16486981704162279089
13257819 101 17531518910417859996
13583140 156 17895188874826006643
13911987 19 18123200262050910188
13944108 23 16310753861595929581
15342816 4 16630515258855397937
15475509 84 8285662921294552366
15502722 9 18411145753047368520
15537594 2 17560515222633714111
15842332 3 17631188414877182088
15961568 22 17386007337942528332
167882 2 18336555992953837260
17138139 8 17343757542677121263
17349148 13 18059568023415076170
18186145 218 17749394723983268737
18222031 100 18057599872564886606
200 152 17774433876454902347
20645477 70 18409725166480344379
21709351 56 18340201865245595988
21860390 5 17894627080466604444
221490 88 18337403698611320530
23557571 272 17458351878866190053
23559900 14 18410852136250937906
23598288 3 17417269627722233169
3004659 81 18129930179460807959
312423 11 18131636660277820833
312425 83 18263343846818012173
3472631 163 17240749727489231709
4280585 95 17910964539398029934
46194498 28 18335691707393302781
463206 1 17560499782126396119
5161694 15 18113621140591938051
5281201 14 18260838089344887257
53917941 68 17910389825708402452
6287921 2 18115884059801834860
633830 44 18188770548774872057
7471813 234 18129940070971145496
9709674 26 18410853218519275661

> <PUBCHEM_SHAPE_MULTIPOLES>
444.87
10.48
3.02
1.67
5.87
0.17
0.24
1.48
4.71
-5.08
1
2.35
-0.01
0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
934.652

> <PUBCHEM_SHAPE_VOLUME>
251

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$