70680652
  -OEChem-05102422283D

 45 46  0     0  0  0  0  0  0999 V2000
   -4.1302   -0.3253   -0.8436 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9001   -2.5756    0.4903 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2598    0.3335   -2.1303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8355   -1.5713   -0.6056 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4640    2.0237   -0.2008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5014    0.7942    0.4146 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6417   -0.3767   -0.0230 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0319   -0.2244    0.2375 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1200    2.2151    0.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2887    0.3561    1.8173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4065   -0.6399   -0.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0059   -1.6817    0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4499    0.1542   -1.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2467    2.9532   -0.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2603    1.0757    2.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3082   -1.1354   -0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6485   -1.9293    0.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0926   -0.0936   -1.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7055   -1.3908    0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1974   -2.6512    0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8326   -0.8851    0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7799    1.4754    0.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2974    1.1569    0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0874    2.9425   -0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8681    2.7206    1.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2136    2.2791   -0.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4766   -0.7192    1.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2558    0.5473    2.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7337   -2.3079    0.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7384    0.9698   -1.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9765    4.0034   -0.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1618    2.9201    0.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4781    2.5251   -1.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1954    0.6617    3.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2916    0.9526    2.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0603    2.1476    2.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3759   -2.7380    1.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6344    0.5358   -1.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6813   -3.5978    0.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8309   -0.8231    0.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1097    1.1891    1.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3272    0.8615   -0.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7759    3.2501   -1.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1616    3.1275    0.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5647    3.5775    0.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  5 23  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 19  1  0  0  0  0
  7 21  2  0  0  0  0
  8 21  1  0  0  0  0
  8 23  1  0  0  0  0
  8 40  1  0  0  0  0
  9 14  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 15  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 29  1  0  0  0  0
 13 18  2  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  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 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 20  2  0  0  0  0
 20 39  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70680652

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 1.45
10 0.36
11 -0.01
12 -0.15
13 -0.15
16 0.05
17 -0.15
18 -0.15
19 0.17
2 -0.08
20 -0.11
21 0.44
22 0.06
23 0.57
29 0.15
3 -0.65
30 0.15
37 0.15
38 0.15
39 0.15
4 -0.65
40 0.37
5 -0.57
6 -0.85
7 -0.57
8 -0.49
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 24 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 8 donor
5 2 7 19 20 21 rings
6 11 12 13 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0436804C00000002

> <PUBCHEM_MMFF94_ENERGY>
35.4152

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.54

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17458060504264123316
10595046 47 18411972581275475655
10670039 82 16487260941250292056
10912923 1 18201431459016975267
11135609 201 18341618165076660242
12390115 104 18338526351797161182
12523318 42 16153433856976475297
12596602 18 18336835208382183483
12839892 36 13695586641707744459
13073987 5 18334575733119145539
13167372 99 18410851054372853160
13631057 29 18196927997277289223
13675066 3 17458629969261348831
13690498 29 17201628081233388871
13955234 65 18188486866491426954
14251751 18 8502657013035074228
14251764 75 18341620351747691920
14790565 3 18264773332357001220
15163728 17 17274556338240477239
15183329 4 16200156495407660564
15188451 53 13840268138543878139
17844677 252 18337955567200783047
18927931 339 10807941500322025117
20621476 91 16081381768991532273
21033648 29 17313098610377294223
21033650 10 15985110712459412667
21315759 148 17749967565373012811
21585482 111 18333729088155749972
23569914 152 10732823780603701953
268830 7 18262507087987842815
2748736 6 18339350968507130576
2838139 119 18342171202841699628
34797466 226 18060704982983895751
4258327 124 18131068191856290229
445580 204 17917717920362341768
46194498 28 13109520547772114361
465052 167 8718554947775982312
5104073 3 17967530142963913514
543368 44 18343581875785122733
57724786 102 17986685778518456643
6034566 193 18202567271992985599
633830 44 18268422447792615327
636775 72 18196929097290135480
6608658 132 17274825722689656017
7970288 3 8500925269606139105
90127 26 18115871806534393511

> <PUBCHEM_SHAPE_MULTIPOLES>
469.06
16.92
3.17
1.44
14.9
1.03
0.6
14.85
2.7
2.83
0.2
-3.3
0.35
-0.94

> <PUBCHEM_SHAPE_SELFOVERLAP>
945.265

> <PUBCHEM_SHAPE_VOLUME>
277.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$