16204532
 OpenBabel05082101323D

 29 30  0  0  0  0  0  0  0  0999 V2000
   -1.7878   -0.8915    0.7710 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2434    0.8258   -0.9019 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1386    0.4024    0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3636    1.2791    0.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4853   -1.0858    0.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5569    0.8897   -0.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6802   -1.4713   -0.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8929   -0.5920   -0.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0239    0.7750    1.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3436    0.3407    0.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0585    1.1841   -0.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9727   -1.2497    0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6876   -0.4063   -0.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8510    0.5877   -0.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6418    1.1880    1.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1213    2.3341    0.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6345   -1.7120   -0.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7140   -1.3207    1.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4284    1.4923   -0.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3337    1.1184   -1.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4061   -1.3799   -1.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9379   -2.5223   -0.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7075   -0.8504   -1.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2550   -0.7919    0.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0566    1.8609    1.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1041    0.3324    2.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7089    2.1755   -0.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3301   -2.2397    0.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6396   -0.6951   -1.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  1 12  1  0  0  0  0
  2 11  2  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  2  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
16204532

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
21
1
11
16
6
8
12
15
20
3
4
19
7
17
5
10
14
13
18
9

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.62
10 0.17
11 0.16
12 0.16
13 0.16
2 -0.62
27 0.15
28 0.15
29 0.15
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
00F742F400000001

>  <PUBCHEM_MMFF94_ENERGY>
21.7758

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.301

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18335698355754905764
10799339 124 9799693696753146814
12897270 3 18407760343491259784
12932764 1 17894632513225316553
13296908 3 18413389843046545875
13705890 14 18413108364275988800
15219456 202 18410292535976303313
15775835 57 12179854904506737254
18186145 218 18187646873064612888
200 152 17917709097628706894
20201158 50 18413108342337201522
20279233 1 18409729577643872570
20281475 54 18131634495456106547
20361792 2 16487248872360515465
20645477 56 18186800262455524501
20645477 70 18273215274595978550
20671657 53 18272657801126493524
20871999 31 18187075179301595183
221490 88 18338805618991876650
22169311 14 10519992560102051732
22485316 2 17632292397628904253
23402539 116 17603577535147373884
23402655 69 18411698755550772276
23557571 272 18040436628877016461
23559900 14 18338228263897375882
2748010 2 17474389552667992762
2871803 45 18336259158573007567
4028521 119 17676477320658658621
57812782 119 18409729569117215364
58051976 378 18339361976112385540
581208 293 18201153347357762464
8030462 33 17989490701474158624
93112 12 18335420149232151892

>  <PUBCHEM_SHAPE_MULTIPOLES>
257.57
7.22
1.5
0.91
0.06
0.15
-0.03
0.86
1.9
0.37
0.02
-0.23
-0.06
0.46

>  <PUBCHEM_SHAPE_SELFOVERLAP>
528.726

>  <PUBCHEM_SHAPE_VOLUME>
145.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
