86787
  -OEChem-10101914333D

 46 46  0     1  0  0  0  0  0999 V2000
   -4.0568   -1.7345   -0.2665 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7462    1.2069    0.3632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2213   -2.5244   -0.6095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7072   -2.2202   -0.4662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1095    0.8877    0.1033 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2114   -0.1244   -1.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7553    0.2442    1.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2173   -1.1806    1.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2570    2.1854   -0.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7998    2.5023   -0.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0956    1.2634   -0.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5584    1.6123   -0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4560    0.3792   -0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9289    0.6650    0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8381   -0.5504   -0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3047   -0.1900    0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2197   -1.3924   -0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6806   -1.0295    0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6554    1.8060   -0.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4384   -0.0375   -1.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2038   -0.0883   -1.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5341    0.7953    2.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8435    0.2138    1.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8870   -1.8470    1.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2217   -1.1959    1.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8457    3.1049   -0.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3377    1.8353   -1.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4422    3.2775   -0.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7327    2.9059    0.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2413    0.5009    0.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0111    0.8281   -1.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8994    2.3837   -0.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6463    2.0300    0.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0967   -0.4032    0.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3730   -0.0237   -1.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0189    1.0247    1.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2733    1.4794   -0.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5310   -1.3523    0.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7222   -0.9317   -1.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4256    0.1733    1.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5998    0.6278   -0.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9461   -2.2051    0.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0897   -1.7688   -1.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8520   -0.6773    1.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9946   -0.2419   -0.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3169   -1.9038    0.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 17  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 18  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
86787

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
38
10
23
25
17
4
24
30
29
43
20
3
41
48
31
22
5
2
7
12
42
44
40
6
16
32
47
15
14
27
9
37
35
11
13
28
21
19
26
34
39
8
33
18
45
46
36

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 1.09
2 -0.56
3 -0.65
4 -0.65
5 0.28
6 0.11
8 0.11
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 18 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
5 1 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
0001530300000001

> <PUBCHEM_MMFF94_ENERGY>
11.8101

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.388

> <PUBCHEM_SHAPE_FINGERPRINT>
11036077 4 18131360717683042475
11315181 36 17346593075938678297
11524674 6 17418371380900645830
13167372 99 10159692496381680806
13288520 33 18334296444011828132
13740256 8 18412261731828131892
13911882 115 17917717851521344478
14123255 352 10592050141413573689
14251732 16 18411979174973232944
14251751 18 18413389847895517992
14598715 104 11603119313953636614
14729087 3 9151163243832612478
15183329 4 18113894962454347026
15537594 2 18187085027018137347
15716309 27 18411983546827771712
15880784 105 18272370914164267728
16079462 125 11891344166671617796
17780758 139 17988928846953831753
18927931 339 18335424551737147661
21054139 6 18040152890980100634
21403212 168 18270976644365320057
21623969 137 17418094287671466926
23402539 116 17530966856538044148
23466295 7 17606131812507650635
23559900 14 18338507650914007745
270888 7 9439142948043906391
2838139 119 7997963570973166930
328310 18 13623803895717782815
351380 3 18186523210867523144
397830 11 18059278964507036704
445580 37 9511171993829707514
543368 44 9151178649284236699
559249 180 18410573990311601285
636775 72 8862358926896418790
6431902 208 18334013891272574490
7495541 125 18272931640052843912
8863177 126 18342452660780875224
9953998 17 18201719518473735928

> <PUBCHEM_SHAPE_MULTIPOLES>
356.67
20.49
2.57
0.95
46.03
0.06
-0.19
13.63
-1.79
-3.07
0.44
-1.4
0.18
-0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
664.203

> <PUBCHEM_SHAPE_VOLUME>
223.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$