3033985
  -OEChem-04242419253D

 35 37  0     1  0  0  0  0  0999 V2000
    1.8574   -1.1014   -2.3544 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1027    3.1030   -0.5548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0388    0.5488   -0.0764 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.9890   -1.0580    0.9891 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9010    2.5684   -0.8268 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0253    0.3614    0.8917 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9810    0.0087    0.3283 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.3090    0.6180    0.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0779    1.7820    1.1847 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9343   -0.1523    0.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2765    1.8484   -0.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0990    2.5189   -0.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9510   -1.6189    0.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5458    0.0262    0.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4797    2.4111   -0.9906 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3472    2.0397    1.9907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7364    0.6232    0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7027    1.8056   -0.7025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3537   -2.1307   -1.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5495   -2.4713    1.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3552   -3.5102   -1.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5510   -3.8506    0.9825 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9537   -4.3700   -0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2257    2.1152    1.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8415    3.2498   -1.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5775   -0.9077    0.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4778    3.3475   -1.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3188    1.4950    2.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2424    1.7118    1.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4605    3.1065    2.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6079    2.2918   -1.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2440   -2.0816    2.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6662   -3.9312   -2.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2408   -4.5202    1.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9552   -5.4440   -0.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 12  2  0  0  0  0
  3  7  1  0  0  0  0
  4  7  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 25  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
  9 24  1  0  0  0  0
 10 13  1  0  0  0  0
 11 15  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  2  0  0  0  0
 14 17  2  0  0  0  0
 14 26  1  0  0  0  0
 15 18  2  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  1  0  0  0  0
 18 31  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 32  1  0  0  0  0
 21 23  1  0  0  0  0
 21 33  1  0  0  0  0
 22 23  2  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
M  CHG  2   3  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
3033985

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
7
6
4
8
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.18
10 0.28
11 0.12
12 0.57
13 0.09
14 -0.15
15 -0.15
17 0.13
18 -0.15
19 0.18
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
25 0.37
26 0.15
27 0.15
3 -0.52
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
4 -0.52
5 -0.55
6 -0.7
7 0.91
8 0.09
9 0.31

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 3 anion
1 4 acceptor
1 5 donor
1 6 acceptor
6 13 19 20 21 22 23 rings
6 8 11 14 15 17 18 rings
7 5 6 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
3

> <PUBCHEM_CONFORMER_ID>
002E4B8100000001

> <PUBCHEM_MMFF94_ENERGY>
91.1553

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.764

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 17257937520597404066
11578080 2 16592511528826475406
12035758 1 18341059600902045970
12363563 72 17192891018241254855
12553582 1 17617944625896428651
12788726 201 17255678019991753458
12839892 36 18265597948596705803
13140716 1 18339912809583211435
13533116 47 18271812268770312153
13681431 1 18054219930380404064
14115302 16 17108758544425399559
14787075 74 18266187119547788030
14863182 85 18263656215541695285
15338160 23 17046517914546028192
15906896 17 17762892564975493114
17138139 8 17123350614800382711
19591789 44 18408886265199953938
20028762 73 17838623610694167863
20775438 99 17758072023201343845
20905425 154 17908137686275094860
21452121 199 17902231113663005310
21524375 3 18268698584076815544
21731228 192 18197761388092812520
22182313 1 18042395830208111285
22620623 9 17402640909093499068
22956985 138 18262505997103534650
23184049 29 17687738338013670843
23419403 2 17050548577932764302
23557571 272 17046253507848036658
23559900 14 18190174594763202829
23598288 3 17689148337681326768
25147074 1 17321247349103026008
2748010 2 18046370748787532291
5845 1 13047601455637703688
59554788 248 18189595280683982925
6438718 38 17622443165909698244
6669772 16 18272082817170685246
7364860 26 18342173319695957249
81228 2 17404271475893523968
84936 31 18059845126167521597

> <PUBCHEM_SHAPE_MULTIPOLES>
442.65
5.5
5.13
1.57
2.28
3.59
0.29
-6.89
0.96
-0.5
-1.65
-1.09
0.54
1.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
962.626

> <PUBCHEM_SHAPE_VOLUME>
240.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$