97782
 OpenBabel05082101313D

 24 24  0  0  0  0  0  0  0  0999 V2000
    4.0358   -0.4158   -0.0051 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6451    0.8029    1.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6450   -0.3036   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7638   -0.4780   -0.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5818   -0.8597   -0.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7372    2.1841    0.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5192   -1.1466    0.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3783    0.5789   -1.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8354   -0.7732    0.9235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6943    0.9523   -0.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9692   -0.8176   -0.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4229    0.2763    0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7380    0.7551    1.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4755    0.6660    1.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6995   -1.6438   -1.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7426    2.9547    1.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8894    2.3829   -0.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6572    2.2904   -0.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0797   -1.9680    1.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8291    1.1173   -1.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4030   -1.2995    1.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1522    1.7690   -1.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9440   -1.6001   -1.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4477    0.5670    0.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  5  2  3  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  2  0  0  0  0
  8 20  1  0  0  0  0
  9 12  2  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
97782

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.57
10 -0.15
11 0.5
12 -0.15
15 0.15
19 0.15
2 0.14
20 0.15
21 0.15
22 0.15
23 0.06
24 0.15
3 -0.12
4 0.03
5 -0.18
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 6 hydrophobe
6 4 7 8 9 10 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00017DF600000002

>  <PUBCHEM_MMFF94_ENERGY>
24.996

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18338231562321339962
10219947 1 17703792488038059958
10465860 250 18335411319417701426
10608611 8 18408600383328666069
10857977 72 17821730567783234455
124424 183 18336540526022139254
12500047 106 17822002078330472751
12696612 119 18042962266846704196
12932764 1 18260259763540519075
14648413 74 18337951302546288240
15219456 202 18337670918359311016
15653759 3 18260266356246499896
15775835 57 17604147021814153401
16945 1 18340758261094831919
17357990 137 16127553586151089593
17844478 74 18334581247698638169
18175812 5 18409169943605774287
19422 9 16081374024928354146
19973954 147 18411417349414902913
20201158 50 18412545375209088303
20645464 45 18409733945815691999
20653085 51 18131061632860434917
20715346 28 18334571390822475445
21130352 189 18342453733895081456
21501502 16 18127127695803806998
23175994 123 18270408187456365414
369184 2 18413103987699117355
53812653 166 18261392208924636827
77492 1 16128655240877849095

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.09
5.81
1.5
1.02
1.3
0.71
0.03
-0.24
0.31
0.53
0.16
-0.29
0.06
0.84

>  <PUBCHEM_SHAPE_SELFOVERLAP>
492.572

>  <PUBCHEM_SHAPE_VOLUME>
140.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
