NMPC 372-3-O-benzoylhosloppone (10477133)
  -OEChem-10152314493D

 61 64  0     1  0  0  0  0  0999 V2000
   -3.3037   -0.7377   -0.5316 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3169    2.5734    0.6435 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9723    2.6914    0.0599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6961    0.8429   -2.1584 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8569   -0.0466    0.5738 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1557   -1.7821    0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3706   -1.4760    0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8845   -0.6241   -0.6426 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0105    0.9934   -0.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5116    0.7515   -0.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3836    0.2034    0.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7082    0.1288    2.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7398   -2.0190    1.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4729   -3.0869   -0.6998 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2793   -2.4182   -0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2310   -0.9617   -0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6915   -2.1800   -0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9918    1.4145    0.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6738   -0.8370   -0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2886    0.3514   -0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4626    1.5737    0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0253    0.2308   -1.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7672    0.5210   -0.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3065    0.4649   -0.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2393    0.0180   -1.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5011   -0.2000    0.8652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8705    1.7237   -0.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8945   -0.5853    0.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0750    1.9420    0.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0991   -0.3670    0.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6893    0.8967    0.8816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6208   -0.6747   -1.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2878    1.0167   -1.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1485    2.0026    0.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8773    0.8850    0.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9850    1.5596   -0.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1721   -0.7038    2.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1822    1.0499    2.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3308    0.1963    2.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0985   -2.6861    2.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8766   -1.0967    2.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7306   -2.4870    1.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0351   -3.0620   -1.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1056   -3.9804   -0.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5540   -3.2229   -0.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9991   -3.4271   -0.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090   -3.0506   -0.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2516   -1.7467   -0.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0446    1.5795   -0.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9592    3.3037    0.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3083    0.2200   -1.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0945   -1.0615   -1.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7057    0.5233   -2.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5774   -0.0022    0.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1564    0.1463    1.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3678   -1.2866    0.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3998    2.5461   -1.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4629   -1.5816    0.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5342    2.9261    0.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5792   -1.1815    1.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6274    1.0665    1.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 22  1  0  0  0  0
  2 18  1  0  0  0  0
  2 50  1  0  0  0  0
  3 21  2  0  0  0  0
  4 22  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  2  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 16  1  0  0  0  0
 11 18  2  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 17  1  0  0  0  0
 15 46  1  0  0  0  0
 16 17  2  0  0  0  0
 16 19  1  0  0  0  0
 17 47  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  2  0  0  0  0
 19 48  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 49  1  0  0  0  0
 24 27  2  0  0  0  0
 24 28  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 27 29  1  0  0  0  0
 27 57  1  0  0  0  0
 28 30  2  0  0  0  0
 28 58  1  0  0  0  0
 29 31  2  0  0  0  0
 29 59  1  0  0  0  0
 30 31  1  0  0  0  0
 30 60  1  0  0  0  0
 31 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10477133

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
16
5
20
17
11
8
12
18
10
4
7
13
2
9
15
14
3
19
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.43
11 -0.14
15 -0.15
17 -0.15
18 0.09
19 -0.15
2 -0.53
20 -0.12
21 0.54
22 0.63
23 0.14
24 0.09
27 -0.15
28 -0.15
29 -0.15
3 -0.57
30 -0.15
31 -0.15
4 -0.57
46 0.15
47 0.15
48 0.15
5 0.28
50 0.45
57 0.15
58 0.15
59 0.15
6 0.14
60 0.15
61 0.15
7 -0.28
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 donor
1 3 acceptor
1 4 acceptor
3 23 25 26 hydrophobe
3 6 13 14 hydrophobe
6 11 16 18 19 20 21 rings
6 24 27 28 29 30 31 rings
6 5 6 7 8 9 10 rings
6 5 7 11 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
3

> <PUBCHEM_CONFORMER_ID>
009FDE4D00000001

> <PUBCHEM_MMFF94_ENERGY>
103.7834

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.712

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17603871104356370427
10050765 1 18123750022211551560
10165383 225 18408042905253062447
10369192 42 18409166593731692183
10411042 1 17763465011297830686
106641 1 13118006617228043046
10670039 82 15123513567713611361
11135926 11 18338784646503352326
11456790 92 18335976481358512512
11497681 19 18199460138829068871
11578080 2 17558253586907071344
11796584 16 13758066415894789437
11828422 8 16555633161681542536
12202916 173 10592042445048873428
12236239 1 17703788116019665879
12730499 353 18334296448338327154
12788726 201 17275108275976905755
12838862 33 18269537421592280648
13914758 101 15554457270740780162
13947920 75 15985108500835747787
14020679 6 17458909348378032313
14790565 3 18341333288897450001
14849402 71 18410015459495107177
14856354 85 18343021121346129575
14933364 13 18409731751335368977
15183329 4 18273209785822920341
15357212 105 17170417348821106612
15927050 60 18410008858030724763
16090146 7 16558478564113047567
18608769 82 18260831514261588563
19611394 137 17897178012484212979
20715895 44 18412823603781094056
21033648 29 18264763436889072688
21315764 119 16272212976579489804
22224240 67 13695589961891738456
22393880 68 18340761663352827006
23559900 14 18200304554815467648
24771293 8 17915438675744740272
249057 3 18341895212390481108
2838139 119 18411129260103842405
3009799 131 16702299070577406954
3178227 256 18408889524768876122
335352 9 18411981382301125550
350125 39 18411980226427752673
4073 2 18115029722176990923
4093350 32 17417813907421118118
4098825 35 18411982477037991275
4258327 124 16806471226125135108
4340502 62 16732703822364961187
437815 12 10592040259089613835
5104073 3 18261381303918478338
5385378 56 18335698300379474922
563151 248 15791448240263935274
59755656 215 18411138017990584228
59755656 520 17168139065790492642
6086070 43 17203323464013040803

> <PUBCHEM_SHAPE_MULTIPOLES>
614.49
20.17
2.52
1.24
7.71
0.59
0.02
-9.35
-0.47
-0.17
0
0.28
0.02
0.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
1335.466

> <PUBCHEM_SHAPE_VOLUME>
331.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
