617879
  -OEChem-03272311513D

 44 48  0     1  0  0  0  0  0999 V2000
    2.8617    1.9722    1.6161 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2466    0.9133   -0.4335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9034    2.2804   -1.0324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5325    0.9671    0.1602 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9896   -2.3148    0.2988 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.8449   -0.8547    0.0753 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4791   -0.7535   -1.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6768   -0.0667    1.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6919   -2.9718   -0.9832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6288   -0.4034    0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1867   -2.0043   -2.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0897    1.3209    0.6105 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2359   -2.8124    1.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8800    1.2340   -0.7078 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3855    0.1704   -1.6464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6037   -1.1792    0.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2607   -2.5200    1.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0368    0.7826   -0.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9451   -0.7576    0.8356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3609    1.1646   -0.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2887    0.4183    0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2729    3.2645    1.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2807    2.1498   -0.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5882   -0.6217    1.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1275    0.0408    2.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3785   -3.1569   -1.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062   -3.9362   -1.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4082   -1.8295   -2.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0867   -2.3910   -2.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1848    1.9177    0.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6465   -2.3609    2.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3966   -3.8908    1.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8682    2.1986   -1.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8650    0.1025   -2.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6751   -2.5844    2.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7534   -3.2929    0.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3400    1.3995   -1.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6957   -1.3512    1.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2722    0.0783    0.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6157    3.8058    2.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4434    3.8311    0.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1169    3.2218    0.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9101    2.1163   -1.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5571    3.0300   -0.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 22  1  0  0  0  0
  2 14  1  0  0  0  0
  2 39  1  0  0  0  0
  3 20  1  0  0  0  0
  3 23  1  0  0  0  0
  4 21  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  2  0  0  0  0
  8 12  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 16  1  0  0  0  0
 10 18  2  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 13 17  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  2  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 20  1  0  0  0  0
 18 37  1  0  0  0  0
 19 21  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  2  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
617879

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
9
5
8
6
1
4
7
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.56
10 -0.14
11 0.14
12 0.28
13 0.27
14 0.42
15 -0.29
16 -0.14
17 0.14
18 -0.15
19 -0.15
2 -0.68
20 0.08
21 0.08
22 0.28
23 0.56
3 -0.36
34 0.15
37 0.15
38 0.15
39 0.4
4 -0.36
5 -0.81
6 0.55
7 -0.28
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 cation
5 3 4 20 21 23 rings
5 5 6 7 9 11 rings
6 10 16 18 19 20 21 rings
6 5 6 10 13 16 17 rings
6 6 7 8 12 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
00096D9700000002

> <PUBCHEM_MMFF94_ENERGY>
69.5224

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.315

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18049200809970468265
10764073 3 17250860608795133376
10871710 139 16466991809538846940
10948715 1 18412261778565954222
1100329 8 17114384737077959304
11640471 11 16010178572318068126
11725454 13 18271801375883695690
12716301 132 18116162232175320706
12730499 353 18342748403438262025
12788726 201 17174065614000193330
13134695 92 17909252594875739590
13140716 1 18261944180904622785
13294875 104 18115870689684874970
13464514 151 18268440031361701252
13681431 1 17699860514008333150
13878862 14 17466494617791830557
13911987 19 17556059911307900630
13965767 371 17604414203018870781
14178342 30 17967818249744317731
14790565 3 12357437611820584067
14817 1 13627146290849620734
16945 1 17971197173008506442
17974551 9 17895739790591736608
17980427 23 17836604649088136795
1813 80 16125023399648122894
18219364 16 17701839888546771234
21524375 3 18410856581283652022
21731228 192 18337094765702691936
22149856 69 17824281315456217545
23419403 2 17697922289772778910
23557571 272 18188787161650259675
23559900 14 18188216386065705445
238 59 17988646276496313533
25 1 18272379645864162032
2748010 2 18196673979572054494
427121 178 18260554406849834713
474 4 18273209802976695209
495365 180 18201145564724262073
5262128 65 17699859414596665759
5265222 85 18118142475056996798
5895379 119 16697518174787127249
7364860 26 18193556666459874551
7808743 9 18042699462277595284
81228 2 17548124988765783178
84936 182 18192994816239614161
90316 7 17614848847507502634

> <PUBCHEM_SHAPE_MULTIPOLES>
444.87
6.42
3.51
1.63
3.28
0.49
-0.18
-6.44
-0.13
-0.81
0.65
-0.91
0.45
2.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
993.148

> <PUBCHEM_SHAPE_VOLUME>
236.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$