44142139
  -OEChem-04262415513D

 34 37  0     0  0  0  0  0  0999 V2000
    3.2068    2.7972    1.1815 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6886   -1.0879   -1.5123 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1216    1.4718   -1.1297 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.1346    0.2266    0.6782 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5587    0.9000   -0.1115 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3382   -0.8205   -1.3068 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6718   -3.1110   -0.1656 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5282    0.9281   -0.1670 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.0803   -2.4209    0.9099 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6356   -3.8436    0.9562 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4383   -3.4174    1.6099 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0497    1.6584    0.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1206    0.8726   -0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3736    1.4739    0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3512    1.3976    0.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1551   -0.2795   -0.9454 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4987    2.7298    1.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0548    2.0689   -0.8233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0691    0.6982    1.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4313    1.8880   -0.9578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4457    0.5176    1.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1268    1.1124   -0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4549   -0.2042   -0.8723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3766   -2.2473   -0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7246   -3.3087   -1.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9155    3.4832    1.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5271    2.6755   -1.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5531    0.2271    1.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9288    2.3659   -1.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9542   -0.0943    1.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3916   -0.6583   -1.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2745   -3.6059   -2.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3985   -4.0947   -0.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2765   -2.3717   -1.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 17  1  0  0  0  0
  2 16  1  0  0  0  0
  2 24  1  0  0  0  0
  3  8  1  0  0  0  0
  4  8  2  0  0  0  0
  5 15  1  0  0  0  0
  5 23  2  0  0  0  0
  6 16  2  0  0  0  0
  6 23  1  0  0  0  0
  7 10  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  2  0  0  0  0
 10 11  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 17 26  1  0  0  0  0
 18 20  1  0  0  0  0
 18 27  1  0  0  0  0
 19 21  2  0  0  0  0
 19 28  1  0  0  0  0
 20 22  2  0  0  0  0
 20 29  1  0  0  0  0
 21 22  1  0  0  0  0
 21 30  1  0  0  0  0
 23 31  1  0  0  0  0
 25 32  1  0  0  0  0
 25 33  1  0  0  0  0
 25 34  1  0  0  0  0
M  CHG  2   3  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
44142139

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
4
10
9
11
5
2
3
7
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.08
10 -0.42
12 -0.05
14 0.05
15 0.3
16 0.41
17 -0.11
18 -0.15
19 -0.15
2 -0.16
20 -0.15
21 -0.15
22 0.13
23 0.47
24 0.24
25 0.26
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.52
30 0.15
31 0.15
4 -0.52
5 -0.57
6 -0.62
7 0.31
8 0.91
9 -0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 3 acceptor
1 3 anion
1 4 acceptor
1 6 acceptor
3 5 6 23 cation
3 7 9 24 cation
5 1 12 13 15 17 rings
5 7 9 10 11 24 rings
6 14 18 19 20 21 22 rings
6 5 6 13 15 16 23 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>
1

> <PUBCHEM_CONFORMER_ID>
02A18E3B00000001

> <PUBCHEM_MMFF94_ENERGY>
61.5137

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.909

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 17548984806816440972
10688039 33 17687184609703557443
108634 29 18268713994235318486
1100329 8 18337943490238504658
11578080 2 14131290277792940948
116883 192 17834956747261040582
12035758 1 18341054102906128736
12156800 1 17767929333263916651
12236239 1 16343985801512261608
12422481 6 17909297967517312875
12553582 1 17043737812010032543
12592029 89 18337104575376418953
12730499 353 18336265640126946217
12788726 201 17689417700264531689
13140716 1 18129092498183569488
13149001 5 18199487578736364388
14787075 74 18343587334667743164
14866123 147 18335971030992798586
14955137 171 18049147874826320522
16728300 4 17390479945385921602
17134984 74 18195781121414064983
17138139 8 17556263454239947503
17357779 13 17767683124300297342
19591789 44 18410573967987419219
20567600 347 18113901520383695595
20600515 1 14453324327482489633
20642791 13 17908973658129371877
20691752 17 18336811082986314085
20905425 154 17975415711303256988
21033648 29 18337941346749578548
21197605 99 17984709076304244839
21421861 104 17691141335070694481
22393880 68 18341041931279950693
23419403 2 16765969705830555604
23558518 356 18050557744795072588
23559900 14 17684918112331904667
238 59 18338514127929619237
2871803 45 18341334375091730957
3052486 1 18189611825019072759
3060560 45 18336261267090427712
3298306 158 18335134246328664945
3383291 50 18127136265245660806
350125 39 17479735366062149728
4340502 62 18272651285877636737
469060 322 17604698002116169375
5283268 108 17542798949950878747
6669772 16 18340194259428181362
70251023 43 17552090497884560631
81228 2 17976256064709809410
9896288 288 17333915467206789058

> <PUBCHEM_SHAPE_MULTIPOLES>
475.58
7.62
4.34
1.39
3.38
4.29
0.05
-4.59
-1.25
0.77
1.17
-0.01
0.41
1.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
1029.567

> <PUBCHEM_SHAPE_VOLUME>
262.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$