70637351
  -OEChem-04182422583D

 32 33  0     0  0  0  0  0  0999 V2000
   -5.2815   -1.7895   -0.4926 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7947   -0.1136    0.1526 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7157    0.7890   -0.5953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1683   -0.1296   -0.7005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6204   -1.6540   -0.3071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0048    0.0560    1.6345 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6130   -0.2359   -0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1107   -0.1674    0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7888    0.7943    0.7171 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8953   -1.1934   -0.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3219    0.7929    0.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8484    1.6111   -0.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4384   -0.0267    1.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3873   -1.1042   -0.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3917    0.7898   -0.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5083    1.6096   -0.9825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9184   -0.0283    0.7456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2394   -1.2440    0.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4639   -0.0792   -1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2699   -0.3468    1.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4831    0.8407    0.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9036    0.6171    1.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1955    1.7991    0.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5437   -2.2046   -0.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7206   -1.0296   -1.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5273    2.2526   -1.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7968   -0.6713    1.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7762   -0.1140   -0.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9289   -1.8471   -0.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6008   -1.2929    0.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714    2.2487   -1.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5615   -0.6907    1.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  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  2  0  0  0  0
  3 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 14  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 26  1  0  0  0  0
 13 17  2  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70637351

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
17
59
13
70
79
81
46
45
55
57
58
90
5
65
68
48
87
29
15
85
9
39
69
22
64
37
66
11
6
28
67
19
26
10
23
42
32
71
52
80
12
88
4
35
91
30
3
56
73
83
7
76
24
43
31
40
82
63
16
1
20
77
47
74
34
25
75
72
8
86
54
84
51
36
53
60
38
62
61
41
50
27
49
44
33
14
78
21
18
89

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 0.01
11 -0.14
12 -0.15
13 -0.15
15 0.08
16 -0.15
17 -0.15
2 1.51
26 0.15
27 0.15
3 -0.35
31 0.15
32 0.15
4 -0.28
5 -0.28
6 -0.7
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 14 hydrophobe
1 6 acceptor
4 1 2 4 5 rings
4 7 8 9 10 hydrophobe
6 11 12 13 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0435D72700000002

> <PUBCHEM_MMFF94_ENERGY>
34.3496

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10087517 78 8790891773868990294
106641 1 13254788070904232903
11128504 68 17458349654326150372
11315181 36 17989488537042529193
117890 112 8935001477888053638
12403259 118 15338846369281228721
12596602 18 17131832075529529882
12670543 26 17313095324415985022
12714333 28 13767927918878858916
13288520 33 18341894091182230277
13675066 3 15339125640723665168
13740256 8 18413108372834268404
13760787 19 14418126335972500289
13862211 1 18187358827315642194
14178000 29 18408603694985841364
14251764 18 13326561978363046160
14350574 20 18412824681912980296
14508225 48 17749106699171389484
14911166 2 17240480325127363537
15209294 21 10663825182342748741
15501527 24 17240484702331793924
15880784 105 18200875179136565995
17834072 8 16950282918568412766
18222031 100 18187639224092115448
187816 3 17022904540791790744
19784866 240 18412265073217249047
200 152 18335133237507397937
20281389 69 10231759989728707214
20374829 77 18334853909666039106
20645477 70 17968932132211379381
20735858 18 12967128332939936901
20871999 31 17022901225029688924
21150785 3 14418136240066779819
21267235 1 18187085087949447771
21637258 2 18059847372656924462
22224240 67 12103845666121674933
23035841 295 18335138682819054010
23379529 103 17827927548414881283
23402539 116 17676207940309788164
23402655 69 13118271573248869093
23522609 53 18123221007149131728
23559900 14 18269547393963250697
23590187 198 18272934937991075971
26918003 58 17489588960865812593
270888 7 8502116053541542631
2767999 5 10231753371110114722
2838139 119 11169918303287563822
293599 30 8718829794990388092
33382 64 18130790032203812106
441001 317 8358262553105454415
465052 167 17989489641181453222
559249 180 18342457041563192415
59682541 35 10375582755409610631
59682541 52 14129334028565849002

> <PUBCHEM_SHAPE_MULTIPOLES>
334.07
15.2
1.59
1.05
15.88
0.19
-0.19
10.67
2.22
-0.57
0.46
-0.51
-0.13
0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
658.617

> <PUBCHEM_SHAPE_VOLUME>
201.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$