7659
 OpenBabel05082101303D

 35 36  0  0  0  0  0  0  0  0999 V2000
    0.4687    0.2713   -1.1771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0175    1.7345    0.5433 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7994    0.7398   -0.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1112    0.1982   -0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6938   -0.3101   -0.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3991    0.2866    1.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0041   -0.3780   -1.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6112   -0.2140    1.6111 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2162   -0.8786   -0.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5197   -0.7965    0.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0784    0.1714    0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3149    0.8216   -0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7470    0.7571    0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6135    0.1107   -0.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2302   -1.2145    0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2034    0.9956    0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5069   -1.7764    0.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4801    0.4336    0.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6317   -0.9523    0.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9254    1.1300   -1.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5084    1.6162   -0.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5576   -0.7378    0.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9371   -1.1390   -1.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6967    0.7366    1.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7756   -0.4479   -2.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8473   -0.1507    2.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9235   -1.3329   -1.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4632   -1.1866    1.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6884    1.8011    0.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6036   -0.9128   -0.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3839   -1.8938    0.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1050    2.0780    0.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6257   -2.8553    0.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3562    1.0750    0.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6258   -1.3897    0.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  2  0  0  0  0
  7 25  1  0  0  0  0
  8 10  2  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  3  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 17  1  0  0  0  0
 15 31  1  0  0  0  0
 16 18  2  0  0  0  0
 16 32  1  0  0  0  0
 17 19  2  0  0  0  0
 17 33  1  0  0  0  0
 18 19  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7659

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
50
37
45
26
41
55
53
6
29
59
22
5
48
30
28
35
4
56
47
15
39
57
13
51
12
25
60
27
11
2
33
8
24
40
52
19
34
23
42
21
10
9
61
18
16
46
20
14
43
32
17
36
31
7
44
54
38
3
58
49

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.43
10 -0.15
11 0.03
12 0.71
13 -0.18
14 -0.14
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 0.14
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
4 -0.14
5 0.28
6 -0.15
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
6 11 15 16 17 18 19 rings
6 4 6 7 8 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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>
00001DEB00000025

>  <PUBCHEM_MMFF94_ENERGY>
58.9378

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17703503372319629064
10299344 5 17603307046195898250
10354089 29 15769775758780493760
10688039 33 17132116814813293704
11045977 3 17989203780531612138
11315181 36 18411705396303415321
11524674 6 18060137656997266351
11719270 70 18343303656151543022
12166972 35 17749112205213987212
12236239 1 17967817153921060820
125118 31 16415204455250584265
12516196 113 18131633383022575729
12596602 18 18341891913649746544
12616971 3 17774715454421378492
12670543 26 13623521351109481413
13288520 33 18334859429189592517
13533116 47 17168139014915048944
13668630 136 17240203231107173682
13862211 1 18113054943389948827
13955234 65 15625950785929513782
1420 363 17988928868132885503
14251752 14 17531239544375235573
14251764 18 18186802504575619884
14341114 176 17060339626220439528
14848160 23 18202565077016335475
15048467 5 12247679374567058902
15119646 104 17168138997234299282
15183329 4 15864066572499886073
15188451 53 18408036304173002576
15348495 7 17774716579649834979
15716309 27 18272932734498805935
17834072 8 13551191091072818816
17857418 61 17894347778357865634
18222031 100 18041002838884896908
19489759 90 18410858746406079241
20281389 69 11527952235610809182
21150785 3 11819281052666972502
220451 1 17458348532748959043
22061861 79 14779263111621121410
221357 26 14417848146740560790
2215653 11 14779267514257927304
22224240 67 16343702136491880223
22956985 138 17755295678932700738
23035841 295 18260267447511129875
23081809 10 17676214567038313125
23198884 109 15502094155387566245
23402539 116 17821727234957418837
23522609 53 17460343003924546324
23536379 177 17022902341652523157
23559900 14 15575008319948574948
2767999 5 13110962024321613314
29717793 49 16443066080409961486
3004659 81 18186806893868848060
3014965 18 12901814013624306880
3472631 163 10591748923147138146
351380 3 17676483951924587402
397830 11 17702654613351076034
4340502 62 17203612579625612966
465052 167 17894916226560587182
5104073 3 18268721665679795257
559249 180 18259984882119257963
5718773 13 18197777911650281687
59682541 35 17346310552799965714
59755656 215 18341338803535543582
7062679 6 10880001263234411811

>  <PUBCHEM_SHAPE_MULTIPOLES>
379.27
20.84
1.29
1.07
1.71
0.16
0.13
6.77
3.1
1.41
0.08
-1.87
0.03
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
799.538

>  <PUBCHEM_SHAPE_VOLUME>
212.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
