166504
 OpenBabel05082101313D

 33 34  0  0  1  0  0  0  0  0999 V2000
    0.2201   -0.2767    0.8191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0465   -1.0344   -1.0069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0204   -0.1532    0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2082   -0.4384    1.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2693    1.2848   -0.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3830    0.2494    0.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7788    1.3554   -0.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8091   -1.4645    0.2832 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3042   -1.4787   -1.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3174   -1.4103    0.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8894   -0.1364   -0.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3112    1.1196    0.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8548    2.3835   -0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0459   -0.0074    2.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3944   -1.5099    1.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7293    1.5514   -1.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9703    1.9888    0.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0938    0.6484    1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9271   -0.4626   -0.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0255    1.1770   -1.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1721    2.3418   -0.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4097   -2.3183    0.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8030   -0.7735   -1.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3323   -2.4737   -1.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7680   -2.2903   -0.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5971   -1.4288    1.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9770   -0.1422   -0.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7380   -0.1181   -1.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4942    1.1338    1.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2645    1.2777    0.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6217    2.4143   -1.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9420    2.4416   -0.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4194    3.2725    0.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  1  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
166504

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.56
2 -0.56
3 0.56
8 0.28
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 13 hydrophobe
1 2 acceptor
5 1 2 3 8 9 rings
5 3 4 5 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
00028A6800000021

>  <PUBCHEM_MMFF94_ENERGY>
37.2291

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.442

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18261108530746027165
10857977 72 17168153338156181531
10980938 120 18412262852365891600
12696612 119 18335140864926158484
12932764 1 18188498977607546019
13618510 140 18409729603514507220
13897977 150 18409165528089568297
14026960 21 18262806288220724489
14648413 74 18264488390681838432
15219456 202 18334579014574094281
15375462 6 18335140886337782287
15775835 57 18270685384519373348
16945 1 18339924796831685443
17841504 4 18043526114632803010
18175812 5 18334018280728728555
18186145 218 18131641079567027256
19786989 88 18131077034169975455
19973954 147 18264772064639755945
20645476 183 18202559583806444630
20653085 51 18342183310069404070
20671657 1 18412829105592320480
20828058 43 18407764733021656722
21028194 46 18410296912669238728
21501502 16 18341044194400771451
21524375 3 18268991054417691010
2748010 2 18408886252114819436
305870 269 18334846252008330482
3286 77 17748820783351169706
369184 2 17968097461030715731
449060 62 18410862070288916081
5084963 1 18130780114501742619

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
5.06
2.04
0.97
0.46
0.71
0.07
2.09
-0.39
-1.42
0.28
0.21
-0.23
0.13

>  <PUBCHEM_SHAPE_SELFOVERLAP>
517.9

>  <PUBCHEM_SHAPE_VOLUME>
151.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
