121582260
  -OEChem-06192423263D

 36 36  0     1  0  0  0  0  0999 V2000
   -3.8606   -1.7627   -0.0870 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7370   -0.5532    1.3771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3610   -0.0104   -0.0591 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2926   -0.3465   -0.4313 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0175    0.4606   -0.3657 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8683    1.9357    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0575   -0.4072    0.3206 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3812   -1.8697    0.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5294   -2.2579   -0.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5151    2.4417   -0.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0106    2.1088    1.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9577    2.7584   -0.7069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7083   -1.3443   -0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5358   -0.4261    0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414   -0.3344   -0.8170 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9152   -0.3926   -0.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9258    0.3499   -1.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2867   -0.0566    1.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7250   -1.9942    1.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4562   -2.5646    0.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1179    0.6455    0.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8356   -3.2898   -0.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -2.1883   -1.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7357    2.1733   -1.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5545    3.5368   -0.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3236    2.0908    0.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1418    1.7571    2.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9026    1.6160    1.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1055    3.1743    1.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9796    2.5477   -1.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9597    2.5858   -0.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7675    3.8325   -0.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2313   -0.3055   -1.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4034   -0.2182   -1.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7162   -0.3242   -1.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1959   -0.5075    0.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 14  2  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 21  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 33  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 13  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
121582260

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
8
3
7
2
9
5
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
13 0.57
14 0.62
15 -0.14
16 -0.3
2 -0.57
21 0.37
3 -0.73
33 0.37
34 0.15
35 0.15
36 0.15
4 -0.73
5 0.3
7 0.3
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 16 hydrophobe
1 2 acceptor
1 3 donor
1 4 donor
4 6 10 11 12 hydrophobe
6 3 5 7 8 9 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
6

> <PUBCHEM_CONFORMER_ID>
073F32B400000001

> <PUBCHEM_MMFF94_ENERGY>
43.8717

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.521

> <PUBCHEM_SHAPE_FINGERPRINT>
10989021 7 18338518671778308060
11680986 33 17905327686562911259
12553582 1 18337099180892733259
14614273 12 18189898604322429909
14817 1 17401703888461785641
15669948 3 18335696096876083306
15775835 57 18043816381650174312
15848700 24 18271235135890640239
16752209 62 18336533941605211423
16945 1 18336254691664094743
17134986 127 17615126581662514052
17357779 13 18199731665753556221
193761 8 17905885882045661903
19868273 325 18409733979948466638
20510252 161 18413108342521655634
20871998 184 18272653424175108686
20871999 31 18409165497934776036
21029758 11 18341890857124668863
21029758 27 18263089962637344087
21041028 32 18196107731779959083
21296965 67 18338796826982578303
21524375 3 17756990008553061824
22112679 90 18196116480048358189
22802520 49 17915464891728839806
228727 97 18113336422941429202
2297311 6 18270695233274976910
23402539 116 18413666915792912046
23419403 2 17774138215317563153
23557571 272 18272380776157914548
23559900 14 18127968608521627726
23598294 1 18336257942848823714
2748010 2 18193256706465921037
3071541 250 18193563495657932511
559249 180 18191866713774613002
6049 1 17917985075659208840
68521 5 18408885135623529301
7364860 26 17694501842152706251
77492 1 17603866655213292034
81228 2 18339374006036089946

> <PUBCHEM_SHAPE_MULTIPOLES>
307.57
6.09
2.97
1
7.38
1.27
0.3
-2.46
-0.99
-2.95
-0.15
0.18
0.32
-0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
615.744

> <PUBCHEM_SHAPE_VOLUME>
180.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
