5321003
 OpenBabel05082101313D

 38 39  0  0  1  0  0  0  0  0999 V2000
    2.8019    1.9303   -0.3495 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7704   -0.7156    0.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0910    1.7354    0.0227 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8734    0.5948    0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8187   -0.8370    0.8321 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0927   -1.4637    0.3778 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4502   -1.5277    0.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3809    1.7229    0.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7528    0.4608    1.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1496   -0.3761    0.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3275    0.8434   -0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4105    2.0031   -1.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1819   -2.4877   -0.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -0.6956   -0.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8980   -0.1517   -0.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8950   -1.0355   -1.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4502    2.6298    0.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4423   -1.5332    1.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478   -1.9784    1.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5114   -2.4221    0.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2509   -1.9363    1.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2264    2.0596    0.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2788    2.5182    1.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0630    0.3355    2.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7342    0.6369    2.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8364   -0.5584   -0.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7137   -0.2299    1.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5055    2.0886   -2.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0302    1.2418   -1.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9426    2.9564   -1.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1836   -2.9295   -0.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4710   -3.3069   -0.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9736   -2.0313   -1.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5354   -0.7923    0.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9506    0.8630   -0.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3428   -0.1271   -1.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4245   -0.9197   -2.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8903   -1.4228   -1.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  3 17  1  1  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 18  1  1  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 19  1  1  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 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 12 28  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
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5321003

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
2
6
7
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
10 0.06
11 0.49
14 -0.28
15 0.14
16 -0.3
2 -0.28
3 0.14
37 0.15
38 0.15
4 -0.12
5 0.14
6 0.14
7 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
5 2 4 6 10 11 rings
7 2 3 4 5 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <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>
13

>  <PUBCHEM_CONFORMER_ID>
0051312B00000005

>  <PUBCHEM_MMFF94_ENERGY>
35.0869

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.245

>  <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18412541016249734717
11206711 2 18043818576088195486
11578080 2 17772437215089868569
12423570 1 16386194184575445329
12524768 44 18335150799116994490
13299463 15 18335406963767046661
14250199 8 18411144619028296270
144361 1 18338223869670876945
14617773 55 18202284671528855273
14817 1 9140980378199233061
15279308 51 18056201263223962950
16945 1 18342187699204149570
18186145 218 17894904097388236015
200 152 18201429281499600582
20201158 50 18334289877069843778
20525323 117 18413105035454756168
21501502 16 18340211765430017024
22802520 49 18261674766201405655
2334 1 18336834095595068200
23402539 116 18337375111103334650
23419403 2 14431267634311802675
23493267 7 17241324819236012368
23559900 14 17836673051792854476
25 1 18261384607075051021
2748010 2 18048048655355826162
353137 74 18261097544050508713
528886 8 18189043343326908041
63268167 104 18410854408056418257
6992083 37 17626118438028415450
77492 1 18059860575491920011
81228 2 18115309947291928752

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
4.76
2.36
1.31
0.31
0.26
0.13
-0.94
0.53
-1.01
0.49
0.78
0.05
-0.26

>  <PUBCHEM_SHAPE_SELFOVERLAP>
669.619

>  <PUBCHEM_SHAPE_VOLUME>
186.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
