93771
  -OEChem-10091910283D

 45 46  0     0  0  0  0  0  0999 V2000
    0.0018   -1.8359    0.0023 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0422   -1.3613    0.0727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0423   -1.3689   -0.0789 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5070   -1.1173   -1.1548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5191   -1.1161    1.1515 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5738    0.0960   -0.6375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5507    0.0796    0.6442 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2983   -0.7085   -0.9102 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5531    2.8277    0.1879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3012   -0.7028    0.9106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5499    2.8282   -0.1887 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6467   -0.6219    1.5525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6495   -0.6217   -1.5521 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6828    0.8655   -0.3432 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6830    0.8681    0.3429 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2666   -2.9327    0.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2733   -2.9380   -0.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4676   -2.1765    1.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4729   -2.1799   -1.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8755    1.4805   -0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9642    2.6543    0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8746    1.4867    0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9613    2.6588   -0.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9444    0.3867   -0.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5669    2.1610    0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9454    0.3914    0.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5649    2.1631   -0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1335   -0.6328    0.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1363   -0.6332   -0.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8371   -3.5712    1.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5547   -3.5463   -0.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8423   -3.5765   -1.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5603   -3.5499    0.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1696   -1.5369    1.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2191   -2.8936    1.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1722   -1.5440   -1.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2232   -2.8975   -1.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4543    1.1431    0.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5563    1.7447   -0.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1724    3.5275   -0.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0696    2.9265    1.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4540    1.1500   -0.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5550    1.7524    0.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1680    3.5325    0.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0662    2.9310   -1.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 18  1  0  0  0  0
  2 28  1  0  0  0  0
  3 19  1  0  0  0  0
  3 29  1  0  0  0  0
  6 14  1  0  0  0  0
  6 28  1  0  0  0  0
  7 15  1  0  0  0  0
  7 29  1  0  0  0  0
  8 24  2  0  0  0  0
  9 25  2  0  0  0  0
 10 26  2  0  0  0  0
 11 27  2  0  0  0  0
 12 28  2  0  0  0  0
 13 29  2  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 19  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 21  1  0  0  0  0
 20 24  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 25  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 23  1  0  0  0  0
 22 26  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 27  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
93771

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 1.09
10 -0.57
11 -0.57
12 -0.57
13 -0.57
14 -0.08
15 -0.08
16 0.11
17 0.11
18 0.28
19 0.28
2 -0.43
20 0.06
21 0.06
22 0.06
23 0.06
24 0.57
25 0.57
26 0.57
27 0.57
28 0.87
29 0.87
3 -0.43
4 -0.65
5 -0.65
6 -0.19
7 -0.19
8 -0.57
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 10 acceptor
1 11 acceptor
1 4 acceptor
1 5 acceptor
1 8 acceptor
1 9 acceptor
5 14 20 21 24 25 rings
5 15 22 23 26 27 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
6

> <PUBCHEM_CONFORMER_ID>
00016E4B00000001

> <PUBCHEM_MMFF94_ENERGY>
46.3033

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.618

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18260269634029506187
10625338 131 18339356362453369800
10939801 23 18407760347929256124
11456790 92 18260541230792329272
12596602 18 17895757297311237067
13668630 136 10735878361196513855
13690498 29 17486764453108103567
14394314 77 18410578353972974565
14565420 104 17967812726121639266
15183329 4 18343578547212108489
15188451 53 10665223756875761966
1577012 14 18411975866777698847
15840311 113 18335140843535854855
17686467 74 18114183065108355427
19438510 23 18186238441767194834
20058555 10 18337388245561874613
20691028 202 18335983168184670244
21298829 104 18336827584788917156
21424621 283 18334858324613325490
21585482 111 18261389984380173469
21774942 28 18343578569493982064
270888 7 18410572885645559335
2838139 119 18341610442788648294
3014063 24 9511467723322896866
3627633 1 17764023962647398495
3918712 181 18339921511746706641
406291 66 9223231844875311501
4366758 26 18410301306358797709
5385378 56 17894906322688204642
5911458 16 18411139134144348545
59682541 52 16486978388996301942
636775 72 18196084672175010288
6438161 24 9079107852675226395
9689198 14 18410298012028113006

> <PUBCHEM_SHAPE_MULTIPOLES>
520.26
26.6
3.66
1.03
0.05
0.55
0
23.7
-0.01
-0.02
0
0
-0.45
-0.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
1067.218

> <PUBCHEM_SHAPE_VOLUME>
299

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$