167812
  -OEChem-12171808083D

 39 41  0     1  0  0  0  0  0999 V2000
    0.4227   -0.4037   -1.1221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5835    0.3563   -2.1229 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8717   -0.6289    0.2318 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4478    0.7208    0.7475 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0788   -1.5654    0.2978 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3948   -1.1139    0.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8918    0.7404    0.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2226   -0.6894   -0.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8001    0.3523   -0.9422 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6394    1.9278    0.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4691   -0.3903    0.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4268    1.7486   -0.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9498   -2.8525   -0.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7781   -0.4626    0.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0443    3.2713    0.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7969    0.2907   -0.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3195   -1.3015    1.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4832    0.6947    1.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2804   -1.8214    1.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3785   -0.8687    2.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5272   -2.1933    0.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5785    1.0715    1.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0219    1.4242   -0.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2832   -0.7298   -1.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1917   -1.0160    0.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0515    2.5844   -0.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8778   -3.4315   -0.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1434   -3.4815   -0.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7442   -2.6540   -1.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3654    4.0621    0.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0511    3.5308    0.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0377    3.2700    1.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0282   -0.5042   -2.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2052   -0.3452   -1.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6305    0.5957    0.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4128    1.2166   -0.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8267   -0.6647    2.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0476   -2.0203    1.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5581   -1.8736    2.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  1  0  0  0  0
  2 33  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 18  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 19  1  0  0  0  0
  6 11  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 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 12  2  0  0  0  0
 10 15  1  0  0  0  0
 11 14  2  0  0  0  0
 12 26  1  0  0  0  0
 13 27  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
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
167812

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.56
10 -0.28
11 -0.28
12 -0.29
14 -0.28
15 0.14
16 0.14
17 0.14
2 -0.68
26 0.15
3 0.28
33 0.4
4 0.14
6 0.14
9 0.84

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 2 donor
3 14 16 17 hydrophobe
5 3 4 5 7 8 rings
8 1 3 4 6 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
00028F8400000001

> <PUBCHEM_MMFF94_ENERGY>
44.6057

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.579

> <PUBCHEM_SHAPE_FINGERPRINT>
10980938 120 18340769329183271298
11471102 20 18411694404711809020
11471102 22 18337116786073722177
11640471 11 16987719172154631761
116883 192 17767406781529754951
12423570 1 9930231359398407416
12716301 132 16807260615270963309
13134695 92 18342734100786099445
13140716 1 18050286161090959344
13538477 17 16343408609546864231
14761567 1 17536857893504584279
14790565 3 18268157628984317656
14817 1 16229101190263647917
15219456 202 18334011717765460274
15501101 241 18188782763271146835
15906896 17 17407393637786871684
16945 1 18341890839554448560
17357990 137 16700638859517037257
17844478 74 18186803577695022920
18721546 61 17337002924930662141
19049666 15 18261383404526594569
20511035 2 17682407197151664752
20588541 1 18334298690500932378
21061003 4 18411140246603811624
21501502 16 18124040018355937194
21524375 3 17338724090135527545
22721475 48 18259985950737809731
22802520 49 17982446001915927562
22892500 29 18411130368595943989
2334 1 17689714581346987448
23419403 2 18042946813612135764
23526113 38 18189597381207391847
23559900 14 18041559127460294266
2748010 2 18268134375845805604
568465 68 18336829796232416026
7364860 26 18268155433885711881
77492 1 17131829889026905823
81228 2 17907013976437894688

> <PUBCHEM_SHAPE_MULTIPOLES>
338.11
4.83
2.66
1.26
2.74
1
0.28
-1.62
-0.58
-1.82
-0.47
0.75
-0.02
0.97

> <PUBCHEM_SHAPE_SELFOVERLAP>
727.534

> <PUBCHEM_SHAPE_VOLUME>
190.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$