34624
  -OEChem-05042401563D

 43 45  0     0  0  0  0  0  0999 V2000
    0.5773   -0.9738    0.0630 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5337   -2.2578   -1.0631 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2561   -1.1362    0.0171 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4320   -0.2300    0.7501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7916    0.9023   -1.9542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2323    0.4231   -1.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2439    1.2464    0.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8165   -0.7909    0.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3836    1.7834   -0.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5908   -0.5210   -0.6767 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1013    2.1028    1.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3279   -1.6925    1.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1739    3.1555   -1.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8582   -1.1371   -0.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3065    3.4650    1.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5763   -2.2945    1.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1708    3.9910    0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3456   -2.0138    0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8749   -0.6010    0.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9144   -1.4084   -0.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2930   -1.8819   -0.6857 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7445   -0.1307    0.9574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2523   -0.3846    1.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7106    1.4666   -2.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0985    0.0617   -2.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4905   -0.0792   -2.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8921    1.2980   -1.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2187    1.7126    2.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7439   -1.9373    2.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2847    3.5844   -2.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4821   -0.9286   -1.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5743    4.1134    2.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9422   -2.9796    2.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3297    5.0513   -0.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3215   -2.4733    0.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9825   -0.8029    1.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0838    0.4491    0.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9119   -2.4036    0.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9109   -1.1778   -1.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8717   -2.6160   -1.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4074   -0.6182    1.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9415    0.3640    1.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3070    0.6229    0.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  2  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  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 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6 10  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 28  1  0  0  0  0
 12 16  1  0  0  0  0
 12 29  1  0  0  0  0
 13 17  1  0  0  0  0
 13 30  1  0  0  0  0
 14 18  1  0  0  0  0
 14 31  1  0  0  0  0
 15 17  2  0  0  0  0
 15 32  1  0  0  0  0
 16 18  2  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 20  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
34624

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
8
15
2
3
14
13
6
4
11
10
16
7
5
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.56
10 -0.14
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.34
2 -0.57
20 0.57
21 0.3
22 0.3
28 0.15
29 0.15
3 -0.66
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
4 0.57
5 0.14
6 0.14
7 -0.14
8 -0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
6 7 9 11 13 15 17 rings
6 8 10 12 14 16 18 rings
7 4 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
0000874000000001

> <PUBCHEM_MMFF94_ENERGY>
69.0416

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.399

> <PUBCHEM_SHAPE_FINGERPRINT>
10670039 82 18338813252035030964
10764073 3 16265774056404691579
11045515 52 18409167705495120844
11101153 10 18337406993658156884
12788726 201 18122332480876781553
13134695 92 18200031879809943305
13533116 47 18051139378758837947
13544653 18 18413110584362942546
13681431 1 18338524156525372137
14790565 3 17760076324939982101
14840074 17 17845654884400266068
14863182 85 16748199562158838211
17357779 13 18341037567070756054
17980427 23 17346330280228211401
17980427 26 17554607679453993517
1813 80 18059308633175688206
18785283 64 17904199578699909265
20600515 1 18189355561368754719
21041028 32 18341058492578943705
21304303 282 17395818039741878932
21339142 36 18408600336036371135
21524375 3 17044295264505879560
23175994 123 18410575106528493939
23419403 2 18190441938991665181
23557571 272 18337676300254085022
23559900 14 17605831650217892071
2748010 2 17461144720406163399
283562 15 18335987454741782778
3729539 64 17830200226265000996
458136 41 17617108339950304809
59554788 248 17034414477651394181
59755656 520 17757554053838895948
6786 2 12052224586807814933
7364860 26 18122628524625107897
7399639 24 18201993310260407786
81228 2 18193852443693180504
84936 31 17982726669291119525
9981440 41 17481386463053847770

> <PUBCHEM_SHAPE_MULTIPOLES>
436.03
7.65
4.07
1.61
6.5
4.47
-0.2
-9.65
-0.14
0.79
0.54
-0.62
0.41
1.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
932.472

> <PUBCHEM_SHAPE_VOLUME>
239.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$