44286993
  -OEChem-05072419113D

 42 45  0     1  0  0  0  0  0999 V2000
    1.5863   -1.9967   -1.6990 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1911    1.7185    0.4195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9117   -2.0581    1.8427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9647    1.5071   -2.1457 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0065    3.8653    0.2563 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4933   -1.8371    0.5364 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5082   -1.4249    0.3591 N   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3151    1.1151   -0.8529 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6150    2.8956    2.3040 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7195   -0.7214   -0.0095 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4233   -0.9737   -0.7183 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5700   -1.1436    1.4168 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1795   -1.6635    1.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6457    0.2241   -1.3629 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7428   -0.8841    0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7489    0.0181   -0.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1668    1.6109   -0.9916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9391   -1.2210    0.9475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9714    0.7123   -1.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6623   -1.7040   -2.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1975   -0.4921    0.5740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2215    0.4079   -0.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3916   -0.8653    1.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6368    2.9104    0.9313 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2968    0.1413   -0.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9810   -0.5430    2.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4491   -1.5369    0.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1816   -2.7310    1.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6971   -1.1119    2.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6015    0.1318   -2.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5151    2.3892   -1.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730    1.7587   -1.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5366   -2.3251   -3.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6238   -1.9777   -2.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6799   -0.6588   -2.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6072   -1.9341    1.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3017   -0.3247    1.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1926   -0.6537    2.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2150    0.9959   -0.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2236    1.7680   -1.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9131    3.6993    2.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    2.0790    2.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 20  1  0  0  0  0
  2 17  1  0  0  0  0
  2 24  1  0  0  0  0
  3 18  2  0  0  0  0
  4 19  2  0  0  0  0
  5 24  2  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 27  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  8 22  1  0  0  0  0
  8 39  1  0  0  0  0
  8 40  1  0  0  0  0
  9 24  1  0  0  0  0
  9 41  1  0  0  0  0
  9 42  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44286993

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.56
10 -0.04
11 0.74
12 -0.04
13 0.46
14 0.14
15 0.11
16 -0.12
17 0.28
18 0.54
19 0.54
2 -0.43
20 0.28
21 -0.12
22 0.11
23 0.14
24 0.78
25 0.1
26 0.1
27 0.36
3 -0.57
39 0.4
4 -0.57
40 0.4
41 0.37
42 0.37
5 -0.57
6 -0.68
7 -0.84
8 -0.9
9 -0.8

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
1 6 donor
1 7 cation
1 8 cation
1 8 donor
1 9 donor
5 7 11 14 15 16 rings
6 15 16 18 19 21 22 rings
6 6 7 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
42

> <PUBCHEM_CONFORMER_ID>
02A3C41100000001

> <PUBCHEM_MMFF94_ENERGY>
87.0294

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.14

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17334530539744168736
11244481 83 18262224612373209056
11578080 2 18187365454487479813
11640471 11 16772938362992290520
12633257 1 18116697685563633673
12716301 132 16734923684991685261
13134695 92 18269259210537416452
13140716 1 17894919495151862745
13681431 1 18273218569115508044
13911987 19 17622778354201146670
14223421 5 18190743235505879075
14787075 74 18113337540007465962
14955137 171 18059304252931382166
15238133 3 18047760291146532333
15295992 7 18334857187153730929
16945 1 17981006826709542470
1813 80 16770740272008198222
18981168 100 17129868471825515842
20510252 161 17755289085518382862
20600515 1 18045217133683361244
20691752 17 17241893283885276139
21524375 3 17694498543686687096
21731228 192 17762614392781517824
23175994 123 18268424646767825994
23419403 2 17975939186603105636
23559900 14 17676483960751736725
2748010 2 17897178016252074519
31174 14 18335984259027105777
495365 180 18339910593992022645
5895379 119 16914288107910935009
81228 2 17694789519289357388

> <PUBCHEM_SHAPE_MULTIPOLES>
444.64
5.87
3.13
2.15
5.45
3.15
0.33
-1.19
-0.47
-2.69
-1.22
-0.73
-0.14
1.99

> <PUBCHEM_SHAPE_SELFOVERLAP>
977.824

> <PUBCHEM_SHAPE_VOLUME>
240.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$