71721515
  -OEChem-04242405473D

 40 43  0     0  0  0  0  0  0999 V2000
   -0.2212   -2.6765    0.8489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4102   -2.6104   -1.4443 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4761    0.6276   -0.2037 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7744   -1.7646   -0.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2016   -1.7086    0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2067   -2.5743    0.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8622   -0.5735   -0.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4942   -0.7498   -0.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2933    0.3811   -0.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3022    1.6450    0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7095    1.7235   -0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0856   -2.0854   -0.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7406    0.2189   -0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4673    2.8095    0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3004    2.9793    0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4906    0.2719   -1.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3757    0.0106    1.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1501    4.0525    0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5357    4.1371    0.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8761    0.1166   -1.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7610   -0.1447    1.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5112   -0.0916    0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7803   -3.9942    0.8663 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6374   -2.3206   -1.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9590   -2.1992   -0.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5593   -0.8333    0.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8782   -2.2625    1.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2904   -3.6474    0.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5526    2.7888    0.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3841    3.0723    0.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0110    0.4332   -2.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8056   -0.0337    2.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4472    4.9503    0.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0258    5.1029    0.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4602    0.1577   -2.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2556   -0.3072    2.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5898   -0.2126    0.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8256   -4.3309    1.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1441   -4.6810    0.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7944   -3.9785    0.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 23  1  0  0  0  0
  2 12  2  0  0  0  0
  3  7  2  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 29  1  0  0  0  0
 15 19  1  0  0  0  0
 15 30  1  0  0  0  0
 16 20  1  0  0  0  0
 16 31  1  0  0  0  0
 17 21  2  0  0  0  0
 17 32  1  0  0  0  0
 18 19  2  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 22  2  0  0  0  0
 20 35  1  0  0  0  0
 21 22  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71721515

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.43
11 0.31
12 0.63
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 0.28
24 0.1
25 0.1
26 0.1
27 0.1
28 0.1
29 0.15
3 -0.62
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
4 -0.07
5 -0.2
6 -0.2
7 0.28
8 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
6 10 11 14 15 18 19 rings
6 13 16 17 20 21 22 rings
6 3 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
0446622B00000001

> <PUBCHEM_MMFF94_ENERGY>
84.5362

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.404

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17973183986431081253
10411042 1 18339643313333670486
104564 63 17979637836133193278
10930396 42 17903312067522924178
10967382 1 18411701027862869204
1100329 8 18409447020451850666
11582403 64 16669309414108447501
11680986 33 18267308814243297666
11725454 13 17028200970165707781
12403259 226 18261109677850156103
12553582 1 18340775853581556838
12788726 201 17615678545200589313
13009979 54 17704077295867057747
13134695 92 18409165489381966005
13140716 1 18051692445449049240
138480 1 18411418410308663804
13911987 19 18334581192027951654
13965767 371 16692486784019201697
14178342 30 17910667992905946984
14223421 5 17904207279671307331
14787075 74 18114191821566120178
14790565 3 18267321978593379772
15042514 8 17690565186883095696
16945 1 18339080509541194372
1813 80 18058463014355255468
20028762 73 18272936050879385671
20510252 161 18125721180567704354
20739085 24 18267890326961359753
21041028 32 18339649914740777749
21421861 104 17468489118339395979
2334 1 18339927004893502372
23558518 356 17691691507464248228
238 59 17977345556606594301
2748010 2 18268136562095279948
283562 15 18122064196124542514
3091708 16 8997303109252761120
34934 24 18411698833503501854
350125 39 17401495238861368112
3886686 26 16904084975124120360
474 4 18126848424493829545
6443956 14 18337958866115623861
81228 2 17762628286810744673

> <PUBCHEM_SHAPE_MULTIPOLES>
456.61
6.02
5.13
1.05
2.6
2.74
0.05
-2.55
-0.06
-3.33
-1
0.73
-0.45
0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
1015.458

> <PUBCHEM_SHAPE_VOLUME>
245.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$