71538896
  -OEChem-04242407373D

 28 28  0     1  0  0  0  0  0999 V2000
   -4.9093   -0.6527   -0.6928 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8025    2.6873    0.9390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8983    2.6273   -0.5586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1262    0.5352    0.4514 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2231   -0.0966    0.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2306   -0.1047   -0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3222   -0.7500    0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6621   -1.1924    0.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0220    0.4198   -0.8703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1431    2.0400    0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2928   -1.3706   -0.8736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6472   -0.9557    1.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9004   -1.7719    0.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2603   -0.1596   -1.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6994   -1.2554   -0.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3193    0.4360    1.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1019   -0.0370   -1.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0480   -1.6046    1.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6994    1.2613   -1.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9907   -1.2296   -1.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3783   -2.4472   -0.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4251   -0.2571    1.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7857   -0.8304    2.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0095   -1.9763    1.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2421   -2.6255    1.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8810    0.2398   -1.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6631   -1.7071   -0.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7925    3.6544    0.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 10  1  0  0  0  0
  2 28  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  6 17  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 18  1  0  0  0  0
  9 14  2  0  0  0  0
  9 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  2  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71538896

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
25
35
7
19
3
34
5
20
22
11
29
23
17
36
24
30
26
18
31
12
10
14
4
32
33
16
6
28
37
21
27
13
8
9
15
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.29
10 0.66
11 0.43
12 0.14
13 -0.15
14 -0.15
15 -0.15
17 0.15
18 0.15
19 0.15
2 -0.65
25 0.15
26 0.15
27 0.15
28 0.5
3 -0.57
4 0.34
5 -0.14
6 -0.29
7 -0.28
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 12 hydrophobe
1 2 acceptor
1 3 acceptor
3 2 3 10 anion
6 5 8 9 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
044398D000000001

> <PUBCHEM_MMFF94_ENERGY>
28.9685

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.431

> <PUBCHEM_SHAPE_FINGERPRINT>
12202030 40 17058943143252746894
12251169 10 12175619581347899319
12507560 40 13686303447912973874
12553582 1 18411991259950965811
13538477 17 18119250550095400656
15375462 189 18337685173218558187
15848700 24 18272642446491823031
15906896 17 17975988561330648329
16752209 62 18264483997078136919
16945 1 18041010565383063610
18186145 218 16805044016608114355
18410436 195 18273492398892118001
200 152 18260548896639194726
20361792 2 18343580759014660543
20369508 70 18339912814242142815
20645477 70 18199183069844816079
20671657 53 18342455971810114119
20711985 327 18060143153900568755
20871998 22 18343575261356236328
20871999 31 18260824848409158965
21296965 67 18413666898501947917
22112679 90 18056508134173620024
228727 97 18190767317677671052
23402539 116 18411141307983259086
23419403 2 16959507804251481112
23526113 38 17603865641495612923
23557571 272 18130221558937778842
23598291 2 18058161907642437855
57096353 35 18187944862739333238
6049 1 17824830177230462459
7164475 11 18190175681294762478
7364860 26 17986388017110103553
74978 22 18269837682777211791
81228 2 18266183824737737697

> <PUBCHEM_SHAPE_MULTIPOLES>
298.82
7.02
2.3
1.18
4.6
1.95
-0.13
-4.49
2.08
-0.41
-0.4
0.18
-0.17
-0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
601.841

> <PUBCHEM_SHAPE_VOLUME>
175.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$