40024
  -OEChem-05112417133D

 41 44  0     1  0  0  0  0  0999 V2000
   -3.0344   -1.2977   -1.1454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6397    1.4467   -1.0743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4732    2.6751    0.6405 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2076   -2.4378    0.1822 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0944    0.1796    1.9730 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4829   -1.2801   -0.4943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3517   -0.7317    0.6227 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8522   -0.5609   -0.7971 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1749   -0.2416    0.6146 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9652    0.9112   -0.9899 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2652    0.3223    1.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8529   -1.5805   -1.9091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7168    1.3308    0.2823 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2146    1.2298    0.0646 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5928   -2.1234    1.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0830   -1.1122   -0.3068 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7646   -0.2714    2.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5800    1.7035   -0.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4941   -0.5493   -0.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6500    0.9269   -0.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9980    1.4607   -0.9342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5065    1.2033   -1.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7814    0.8057    2.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1632   -0.1704    1.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8199   -1.2247   -2.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3745   -2.5372   -1.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7962    1.2126    0.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1068    1.9153    0.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2573   -2.1860    2.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6605   -2.3737    1.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1002   -2.9123    0.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6896   -1.1727   -1.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7603   -1.2724    2.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2264    0.3958    2.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6866    2.7808   -0.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9232    2.8382    1.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207   -2.4210    1.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4619    0.1644    2.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3233    1.0504   -1.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    1.1907   -0.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9960    2.5523   -1.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3 13  1  0  0  0  0
  3 36  1  0  0  0  0
  4 16  1  0  0  0  0
  4 37  1  0  0  0  0
  5 17  1  0  0  0  0
  5 38  1  0  0  0  0
  6 19  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 18  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 19  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 20  2  0  0  0  0
 18 35  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
40024

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.3
10 0.38
12 -0.05
13 0.28
14 0.42
16 0.34
17 0.28
18 -0.29
19 0.49
2 -0.56
20 -0.12
21 0.14
25 0.1
26 0.1
3 -0.68
35 0.15
36 0.4
37 0.4
38 0.4
4 -0.68
5 -0.68
6 -0.57
7 0.09
8 -0.04

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
6 9 14 16 18 19 20 rings
8 2 7 8 9 10 11 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <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>
8

> <PUBCHEM_CONFORMER_ID>
00009C5800000001

> <PUBCHEM_MMFF94_ENERGY>
87.8785

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.846

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18336823105116648850
10863032 1 18343589529274452068
10948715 1 18266752281087093521
11578080 2 17417804080098212200
12173636 292 18261970603569853079
12423570 1 16262695797830690209
12491281 212 18340778073736945716
12654903 92 18196367009574327917
12808571 1 18268435637752777145
13024252 1 11963660175500428589
13140716 1 18335987480558669368
13299463 15 18200589323224784263
13583140 156 15864625210770846532
14115302 16 17845937303847457046
144361 1 18412255155747482935
14614273 12 16298664005244940795
14817 1 11314865705706427235
16752209 62 17703213062800971231
16945 1 18122631814459371136
18186145 218 17240207634017909366
18981168 100 18187362112422174600
20525323 117 18408887360200447036
21501502 16 18410012122056877460
21524375 3 18125164831831772017
22802520 49 18335994107376741246
2334 1 18335988657232002356
23419403 2 17035008244052699083
23557571 272 17984950882598512403
2748010 2 17184758433405286204
528886 8 18409456898781244160
7832392 63 18338802204160631972
90525 40 18060427906111484599
9999458 23 17827934918678247053

> <PUBCHEM_SHAPE_MULTIPOLES>
396.95
5.02
2.29
1.64
3.08
0.09
0.32
0.88
-1.21
-0.56
-0.04
-0.46
-0.38
-0.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
872.108

> <PUBCHEM_SHAPE_VOLUME>
209.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$