222593
  -OEChem-10101915133D

 38 37  0     0  0  0  0  0  0999 V2000
   -0.1051   -1.7212   -1.1879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1141   -1.8500    1.0743 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0161    0.3451    0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6740    0.4154   -0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6220    0.4600   -0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3065    0.8757   -0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2596    0.9053   -0.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7530    0.9245    1.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8687    0.9942   -0.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.1186    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7145    1.5085   -0.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0740   -0.9029   -0.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4493    0.3390    1.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0641   -1.1751    0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0334    0.6749    1.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2734    1.9739   -0.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2874    0.5922   -1.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1944    2.0006   -0.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2461    0.6738   -1.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0007    0.4604    2.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6174    2.0110    1.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7312    0.6955    1.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8236    0.7036   -0.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8293    2.0890   -0.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8679    0.6422   -1.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4828   -1.5642   -0.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2473   -1.5806    0.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8308   -1.4143    0.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8591    1.6408   -1.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4461    2.4829    0.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6766    1.2124    0.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5017   -1.7452   -0.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1172   -1.0997   -0.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0220   -0.9280   -1.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4317    0.2139    1.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0168    1.2508    1.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8657   -0.5178    1.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1688   -2.6995   -1.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 38  1  0  0  0  0
  2 14  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
222593

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
14 0.66
2 -0.57
3 0.06
38 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
3 1 2 14 anion
4 4 8 9 10 hydrophobe
4 5 11 12 13 hydrophobe
5 3 4 5 6 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0003658100000001

> <PUBCHEM_MMFF94_ENERGY>
47.9205

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.507

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18114185207004851749
11132069 177 18410567379576353801
11543360 7 15625928885174053565
12491281 212 17989218031090604027
12932764 1 18130788975066558492
13538477 17 17677046979356069218
13571099 22 18340769252000531964
14144814 61 18261392286366001340
14325111 11 18409166605983668597
14993402 34 18114461257458869324
15219456 202 18041571238866668153
15309172 13 18336273396019809040
15775835 57 18411982451030706597
16945 1 18260270792889661720
18175812 5 17894918390622529325
18186145 218 17704356575783372248
20279233 1 14779540214331719544
20645477 70 18337669694188240846
20653085 51 16343434967597603480
21028194 46 18342739619591877137
23402539 116 18410849963166466532
23419403 2 17331183373246906358
23557571 272 16844146043073866178
2748010 2 18116706314421845740
276578 36 18334294241014865192
305870 269 18261672575905449051
3248919 1 17676204684297361648
3286 77 17917139533726310624
5084963 1 18410009935696964553
57812782 119 16702302351663486384
63268167 104 18341614784852813321
633830 44 18113620049401141758
69090 78 18059847415369266286
7364860 26 18054224328406121607
81228 2 17907852152032595538

> <PUBCHEM_SHAPE_MULTIPOLES>
276.37
6.33
1.66
1.2
0.41
0.55
-0.36
-2.31
0.29
-0.16
0.1
0.07
-0.02
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
527.008

> <PUBCHEM_SHAPE_VOLUME>
170.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$