90720
 OpenBabel05082101313D

 41 41  0  0  1  0  0  0  0  0999 V2000
    3.0700    0.4983   -0.1689 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8945   -0.7789   -0.7828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.1408    0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2325    1.5649    0.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6444   -0.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2797    0.7770   -0.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1449   -0.7065   -0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7206   -1.2243   -0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8658    1.7621    1.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4220    1.7566   -1.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2827   -0.9004   -0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6743   -2.7350   -0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7816   -0.1023   -0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1878   -0.6209   -0.1516 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5212   -1.5016    1.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4014    0.2013   -0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1965    1.2669    0.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3785    2.6375    0.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4066    1.4045    1.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1815    0.9487   -1.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2834    1.1186   -0.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7395   -1.2622   -0.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5850   -0.9113    0.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4598    1.0409    1.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0765    2.4110    0.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4384    2.4586    1.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5694    2.8436   -1.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    1.5908   -1.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0675    1.3613   -2.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1181   -1.9701   -0.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9027   -3.1084   -1.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4226   -3.1383    0.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7195   -3.1572    0.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7836    0.9662   -0.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3067   -1.1755   -1.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4975   -0.9231    1.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8260   -2.3414    1.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5238   -1.9346    0.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9105    1.3170    1.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0315    2.2296   -0.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2608    1.0225    0.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
  2 16  2  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 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 12  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  2  3  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  6  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 17  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
90720

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
19
47
54
41
52
4
55
13
43
12
33
40
37
53
27
44
28
38
29
46
2
32
10
57
36
30
42
23
51
14
49
34
11
5
3
24
15
31
35
59
9
60
26
8
16
22
58
45
20
25
7
17
50
56
6
39
21
48
18

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.43
11 -0.15
12 0.14
13 -0.29
14 0.42
16 0.66
17 0.06
2 -0.57
3 0.14
30 0.15
34 0.15
5 -0.14
7 0.14
8 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
000162600000002F

>  <PUBCHEM_MMFF94_ENERGY>
54.5437

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18260264144533774645
10366900 7 17632570539853476747
10498660 4 18411417285190866512
10616163 171 18411139155640686863
11132069 177 18408325488246900348
11961588 58 16951944208330570357
12173636 292 18267582408102953765
12236239 1 18040715865790780314
12390115 104 18057057813205870761
12403814 3 17968094184160774357
13214271 11 18201437008235404695
13897977 58 18409732863151487589
15196674 1 18411700971695575656
15669948 3 18411972568538156051
15775835 57 18260833648459395088
16945 1 18341619196538509201
200 152 18343862229611793423
20300324 65 18272369789088232591
20510252 161 18272374118526082553
20645477 56 18337395950147069717
20645477 70 16988572256218776782
20871999 31 18411407420030432231
21267235 1 18336838571141108815
21339142 51 18341612642133552877
21652331 79 18335137583671552980
2297311 6 18272384078317904078
23402539 116 18337103566075103918
23557571 272 18272099304906445950
23559900 14 18343864399219215202
3312278 4 18410857680848144419
34934 24 18260822692214126723
3545911 37 18410295787651577310
4214541 1 18411702063049921990
441001 317 18342457058336775848
474 4 17677057953240480556
5104073 3 18335421227358634274
58051976 100 18412548674208526958
77779 3 18412829075395563766
9709674 26 18272378533547241286

>  <PUBCHEM_SHAPE_MULTIPOLES>
338.11
9.79
2.18
0.92
11.03
0.52
-0.02
-0.67
0.48
-1.59
-0.16
0.11
-0.24
0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
676.714

>  <PUBCHEM_SHAPE_VOLUME>
199.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
