15887183
  -OEChem-10181907233D

 38 39  0     1  0  0  0  0  0999 V2000
   -0.0310    0.3552    1.1534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2033   -2.3135   -0.1621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7420   -0.8173   -1.8078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0204    1.3263    0.7638 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3749    2.6083    0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9912    0.6756   -0.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5309    2.3093   -0.9727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4013    1.1251   -0.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7952    1.6724    2.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    0.2279    0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6119   -0.5972    0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8968   -0.8681    0.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5473    0.8900   -1.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0409   -1.0865   -0.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3643   -0.2099   -1.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5515   -1.8180    1.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5694   -1.2264   -0.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9351   -2.2533    0.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2397    3.0683    1.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1347    3.3453   -0.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7777    1.3888   -0.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4681    0.4159   -1.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1481    3.1913   -1.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0630    2.1026   -1.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6844    2.2755    1.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0873    0.7822    2.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1586    2.2444    2.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8424   -1.3414    0.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1970   -0.3940    1.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8117    1.5673   -2.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2504   -0.3658   -1.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1453   -2.7453    1.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311   -2.0536    2.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8123   -1.4163    2.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4497   -2.1328    1.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3671   -3.1894    0.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7048   -2.3554   -0.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8128   -2.7182   -0.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2 17  1  0  0  0  0
  2 38  1  0  0  0  0
  3 17  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 11  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 11 17  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  2  0  0  0  0
 12 16  1  0  0  0  0
 13 15  2  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15887183

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
11
9
22
6
7
16
23
2
19
15
14
12
5
8
24
10
18
1
20
13
3
4
21
17

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.36
10 0.08
11 0.06
12 -0.14
13 -0.15
14 -0.14
15 -0.15
16 0.14
17 0.66
18 0.14
2 -0.65
3 -0.57
30 0.15
31 0.15
38 0.5
4 0.28
7 0.14
8 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
3 2 3 17 anion
6 1 4 5 7 8 10 rings
6 8 10 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00F26B4F0000000B

> <PUBCHEM_MMFF94_ENERGY>
51.1544

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.533

> <PUBCHEM_SHAPE_FINGERPRINT>
10618630 7 17988637510647598719
11221954 11 13191778413822811998
11471102 22 13901905579286268512
11578080 2 18268127817252254368
11582403 64 16302876367530584116
11725454 13 16011272642528501564
11769659 78 18342459218483695060
11806522 49 18409164420409563938
12202030 40 16988010362383964406
12363563 72 17632002135544855623
12400797 292 18263084481847416479
12553582 1 18412268341513489395
12596599 1 18197230165147222070
12633257 1 14692569939944558983
12824470 246 18342182189082894313
12892183 10 12823296827380427703
13083527 12 18042945680347385696
13583140 156 16126951999226085922
14576447 43 18337397135880115278
14787075 74 17842555421019382296
16752209 62 18201148859349046687
16945 1 17605294895127259584
18186145 218 16443069382696486369
19433438 48 18192437364039179538
200 152 18113902611342084190
20157964 124 10303276585934597339
20291156 8 18413109476435343175
20361792 2 18130784603180170053
20388580 30 18340766065409124479
20671657 53 18335700567878977565
21452121 199 17917141818601829225
21634736 98 18338242685986183662
21713013 43 17822567317744614935
21731516 1 18343304790386320913
22112679 90 18269289992272920200
23402539 116 17969792886860579578
23419403 2 15508220646815016488
23503958 8 17916024560153491722
23557571 272 18195221387367845760
23559900 14 18128806465966489184
23598291 2 18336278842144017341
238 59 17459475626614525071
2748010 2 17251781286675325996
3323516 105 17897447409564863843
568465 68 15554165865957865334

> <PUBCHEM_SHAPE_MULTIPOLES>
352.82
6.58
2.68
1.59
1.74
0.19
-0.26
-5.55
2.3
0.58
-0.11
0.48
0.12
-1.76

> <PUBCHEM_SHAPE_SELFOVERLAP>
743.325

> <PUBCHEM_SHAPE_VOLUME>
199.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$