2796220
  -OEChem-09192621283D

 37 38  0     0  0  0  0  0  0999 V2000
    2.1708   -1.6011    2.5259 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9877   -1.3937   -0.9153 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1155   -1.3109   -2.3541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3108   -2.6124   -0.2056 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2088    1.4769   -1.3670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8467   -0.0925   -0.2032 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5686    0.1550    0.4763 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6730    0.0538    1.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7285    1.2143   -0.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7359    1.0000    1.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7912    2.1776   -0.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6918    2.3529    1.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3356   -0.9386   -0.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2078   -1.3878    0.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3905   -0.1393   -1.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5133   -1.0280    1.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6960    0.2207   -1.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2575   -0.2237    0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4345    0.9509   -0.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7689    1.1260    0.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6841    0.4613    1.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7831   -0.9173    1.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8833    1.0780   -1.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7351    1.6464   -0.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5897    1.1388    2.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7291    0.5540    1.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7877    1.7946   -0.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6837    3.1499   -0.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5123    2.9854    1.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7558    2.8674    1.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3680   -2.0137    1.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0301    0.2192   -2.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1980    0.8449   -1.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9242   -0.1992    1.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6308    1.6333    1.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4297    1.7285   -0.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2319    0.1492    0.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  2 13  1  0  0  0  0
  5 19  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 34  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 31  1  0  0  0  0
 15 17  2  0  0  0  0
 15 32  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 17 33  1  0  0  0  0
 19 20  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2796220

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.18
13 -0.01
14 -0.15
15 -0.15
16 0.18
17 -0.15
18 0.12
19 0.57
2 1.45
20 0.06
3 -0.65
31 0.15
32 0.15
33 0.15
34 0.37
4 -0.65
5 -0.57
6 -0.85
7 -0.55
8 0.36
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 7 donor
6 13 14 15 16 17 18 rings
6 6 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
2

> <PUBCHEM_CONFORMER_ID>
002AAABC00000002

> <PUBCHEM_MMFF94_ENERGY>
33.3638

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.465

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 16916804993258875403
10382601 240 17749387010564896442
10498660 4 17703225109910416921
11370993 144 16516522188212699656
11640471 11 18339914910159640667
12633257 1 15647352830660442345
12788726 201 18268694169304901791
12892183 10 17386298571379788161
13583140 156 17894633647503247713
14123260 362 18343018891308679661
14178342 30 16660658340250527723
14251751 93 18343024427516268856
14251764 75 16841375012238556449
14739800 52 18199442481706520032
15209294 21 18259701207612818148
15534591 1 18410298029218557690
17349148 13 10879991372146073988
17357779 13 14692855796104007106
1813 80 11892202816169534371
18186145 218 14764336137551914995
19784866 240 10087637117618670897
19862831 5 13182739217003341804
20645477 56 17561090236511868439
21618674 53 18335706048125456210
21756936 100 18334863852715815616
22393880 68 14189281617554848881
23493267 7 17989207053286382458
23557571 272 16700019843002498207
23559900 14 16415492528230503918
25 1 16056329306279435479
27216 239 18335711524688988505
5104073 3 17314222453744343112
6049 1 16056024887176194034
633830 44 18186243939868359910
7615 1 18192685956324668362
7808743 9 18059860523915707809
85463 6 11602827916731909873

> <PUBCHEM_SHAPE_MULTIPOLES>
389.74
9.34
2.27
1.95
8.13
0.08
-0.29
-6.97
-1.97
-1.2
-0.22
-0.78
0.54
-1.93

> <PUBCHEM_SHAPE_SELFOVERLAP>
787.326

> <PUBCHEM_SHAPE_VOLUME>
228.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$