78639
 OpenBabel05082101303D

 32 32  0  0  0  0  0  0  0  0999 V2000
   -3.0158    1.3614   -0.3581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743    0.6761    0.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2123   -0.2576   -0.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2637    0.1472    0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5110    0.7239    1.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3788    2.1147   -0.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6745    0.1829   -0.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4492   -1.2067   -0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2927    1.0544    0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6928   -0.9458   -0.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7525   -1.6862   -0.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5960    0.5748   -0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5205   -1.9435    0.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8258   -0.7956   -0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1729   -1.2446   -0.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9673   -0.3802   -1.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1910    1.3696    2.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5184    1.1094    1.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4491   -0.2728    2.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3090    2.1399   -1.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3147    2.5830   -0.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3587    2.8230    0.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6611   -1.9464   -0.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1770    2.1222    0.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6891   -0.4936   -0.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6218   -1.4408   -1.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9331   -2.7536   -0.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4332    1.2669   -0.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3394   -1.4397    1.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6913   -2.6322    0.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4240   -2.5538    0.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8408   -1.1691   -0.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  9 12  2  0  0  0  0
  9 24  1  0  0  0  0
 10 13  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 14  2  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
78639

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
19
23
36
12
5
31
26
35
2
34
11
37
4
25
3
38
18
14
24
13
30
20
6
21
29
16
32
15
27
22
10
28
9
8
17
33
7

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 0.06
11 -0.15
12 -0.15
14 -0.15
2 0.14
23 0.15
24 0.15
27 0.15
28 0.15
3 0.06
32 0.15
4 -0.14
7 0.45
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 13 hydrophobe
3 2 5 6 hydrophobe
6 4 8 9 11 12 14 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
0001332F00000017

>  <PUBCHEM_MMFF94_ENERGY>
49.3992

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
11543360 7 17531253889070164518
11769659 78 18341326725664928990
12032990 46 18410577305187713702
12119455 92 11747205892149526674
12932764 1 17313377873171507877
13296908 3 18411980256297085175
13705890 14 18334573564186586542
14252887 29 17560809848415123966
14325111 11 18410853252673331284
14350558 41 18410580608054461734
15375462 189 17917429886289957611
15852999 172 15791737369252110146
16945 1 18128524036953215524
17834074 16 18409166649170952151
18186145 218 17312818264581356117
19422 9 18342460335132929037
200 152 18130784538671225350
20201158 50 18408603668920612218
20281407 28 18272928336589405707
20281475 54 18340772537650500282
20645477 70 18201149979813622895
20871999 31 18260256426920467309
21501502 16 18265899051632260264
221490 88 18410580578448847270
22213442 358 18336264651735315821
23402539 116 16226040081330542582
23402655 69 18261955124719020492
23557571 272 18336547127197125645
23559900 14 18266451023860328170
25610 137 18341897415344628936
2748010 2 18412535518216757821
2871803 45 18334005121107624527
3312278 4 18341050735514306185
5104073 3 18412822461066619082
633830 44 12252170823684684251
7364860 26 18123187072153161405
83771 10 18342459278866522707
8809292 202 18335141955758362739
9709674 26 18340207388516009910

>  <PUBCHEM_SHAPE_MULTIPOLES>
282.24
6.86
1.92
0.93
0.83
0.03
0.35
2.81
-0.7
0.44
0
0.35
-0.11
0.37

>  <PUBCHEM_SHAPE_SELFOVERLAP>
573.437

>  <PUBCHEM_SHAPE_VOLUME>
164.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
