18633075
  -OEChem-04232404483D

 31 32  0     1  0  0  0  0  0999 V2000
    0.2841    1.9799    0.0814 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0391   -2.2900   -0.6481 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6682   -0.7465   -0.9369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2427   -1.8320    1.0019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5566   -0.9088   -0.6158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1143   -0.5545    0.4601 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6921    0.5021    1.0790 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9373   -0.2909    0.6596 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2483   -0.1854   -0.3693 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4373    1.3412   -0.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9500   -1.3022    0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210    0.3029   -0.3228 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3119    1.7531    0.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9791    1.9663   -1.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4843   -0.9944   -0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8828    1.2594    0.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5195    0.5907    2.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4535   -0.7394    1.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9792   -0.4514   -1.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4270    0.8180   -1.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3065    2.8403    1.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3569    1.4632    0.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9824    1.2891    1.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0453    3.0578   -1.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    1.7300   -2.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9860    1.5947   -1.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4589    0.7415    1.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6082    1.6578   -0.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3576    2.0958    0.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1667   -1.2056   -0.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0331   -2.3642    1.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  1  0  0  0  0
  3 30  1  0  0  0  0
  4 15  1  0  0  0  0
  4 31  1  0  0  0  0
  5 15  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 19  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 12 16  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18633075

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
6
3
5
4
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.45
10 0.23
11 0.58
12 0.28
15 0.66
2 -0.57
3 -0.68
30 0.4
31 0.5
4 -0.65
5 -0.57
6 -0.59
7 0.44
8 0.05
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
3 10 13 14 hydrophobe
3 4 5 15 anion
7 1 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
011C517300000001

> <PUBCHEM_MMFF94_ENERGY>
43.6608

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.653

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18408042930864734041
11206711 2 18335976523748879245
12138202 97 18188762826075111477
12423570 1 11614173618326194288
12897270 3 18340484461472631532
12932764 1 18041564620380230224
13140716 1 17978228592765098714
13296908 3 18131633370364423100
13299463 15 18413105048038977368
13380535 21 18197508337077589747
13380535 239 18339644442830681927
14614273 12 18261664900703809317
15852999 172 17761732275085994577
16945 1 17821731658409716984
17357779 13 18267570472567829151
17844478 74 18339931514192107122
18186145 218 18342178822050353228
18511873 20 10303825292984654268
19868273 325 18408041814183870836
20525323 117 18410855447380449089
21501502 16 18339922589234384643
22721475 48 18411982489917436419
22802520 49 18200600172691813196
2334 1 18338794516116262211
23402539 116 18268416009968272046
23419403 2 14681516699916586259
23557571 272 18411136939875022308
23559900 14 18200876163818531334
2748010 2 18340756126628246984
353137 74 18259978288621570843
528886 8 18341331085310000624
8030462 33 17630307671708778281
81228 2 18261396624573042929

> <PUBCHEM_SHAPE_MULTIPOLES>
304.66
5.39
2.29
1.09
2.82
0.03
-0.07
0.08
-0.67
-0.87
-0.17
-0.27
0.23
0.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
620.653

> <PUBCHEM_SHAPE_VOLUME>
180.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$