NMPC 373-3-O-cinnamoylhosloppone (10049125)
  -OEChem-10152314493D

 65 68  0     1  0  0  0  0  0999 V2000
   -2.4474   -1.2669   -0.4988 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8227    2.6158    0.5428 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4589    2.9613   -0.0375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9811    0.2040   -2.1984 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6201   -0.1323    0.5867 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2142   -2.0721    0.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2753   -1.6183    0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0448   -1.0231   -0.6106 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6629    0.7849   -0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8088    0.4041   -0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1181    0.2488    0.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4441    0.0960    2.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3996   -3.4353   -0.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7833   -2.3007    1.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2721   -2.4824   -0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0749   -0.8417    0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6553   -2.1115   -0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6075    1.5137    0.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5001   -0.5852   -0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9984    0.6568   -0.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0581    1.8019    0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2509   -0.3958   -1.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4551    0.9604   -0.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9830    0.4447   -1.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2463    0.3638    0.9046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5280   -0.2966   -0.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5029    0.4972   -0.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8180    0.6713   -0.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9696    0.3419    1.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8775    1.1616   -0.9977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2144    0.5072    1.6932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1221    1.3271   -0.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2905    0.9997    0.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7697   -1.0956   -1.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9654    0.7895   -1.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7220    1.8211    0.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1929    0.5476    0.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3525    1.1375   -0.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9812   -0.6634    2.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8255    1.0732    2.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4011    0.0783    2.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0413   -3.4134   -1.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0475   -4.2656    0.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4616   -3.6797   -0.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0854   -2.8766    2.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0113   -1.3715    2.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7245   -2.8632    1.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0915   -3.5249   -0.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3546   -2.9275   -0.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1631   -1.4408   -0.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6297    2.0423   -0.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3924    3.4032    0.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4095    0.8599   -2.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9428   -0.6480   -1.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0287    0.7420   -1.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2176   -0.7314    0.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8629    0.7189    1.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2991    0.6609    0.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6245   -0.9020    0.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3556    1.0607   -1.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1558   -0.0235    1.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7626    1.4198   -2.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3450    0.2574    2.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9603    1.7106   -0.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2594    1.1297    1.4284 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 52  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 34  1  0  0  0  0
  9 10  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 16  1  0  0  0  0
 11 18  2  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 17  1  0  0  0  0
 15 48  1  0  0  0  0
 16 17  2  0  0  0  0
 16 19  1  0  0  0  0
 17 49  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  2  0  0  0  0
 19 50  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 22 26  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 51  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
 25 58  1  0  0  0  0
 26 27  2  0  0  0  0
 26 59  1  0  0  0  0
 27 28  1  0  0  0  0
 27 60  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 61  1  0  0  0  0
 30 32  2  0  0  0  0
 30 62  1  0  0  0  0
 31 33  2  0  0  0  0
 31 63  1  0  0  0  0
 32 33  1  0  0  0  0
 32 64  1  0  0  0  0
 33 65  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10049125

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
29
21
38
35
20
9
15
19
31
12
5
7
3
34
24
14
28
6
13
39
32
33
27
2
16
17
26
4
10
23
25
36
22
30
37
8
18

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
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 0.71
23 0.14
26 -0.14
27 -0.18
28 0.03
29 -0.15
3 -0.57
30 -0.15
31 -0.15
32 -0.15
33 -0.15
4 -0.57
48 0.15
49 0.15
5 0.28
50 0.15
52 0.45
59 0.15
6 0.14
60 0.15
61 0.15
62 0.15
63 0.15
64 0.15
65 0.15
7 -0.28
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 donor
1 3 acceptor
1 4 acceptor
3 23 24 25 hydrophobe
3 6 13 14 hydrophobe
6 11 16 18 19 20 21 rings
6 28 29 30 31 32 33 rings
6 5 6 7 8 9 10 rings
6 5 7 11 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
0099566500000001

> <PUBCHEM_MMFF94_ENERGY>
107.9086

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.712

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17894910720470282571
10165383 225 18335138691778214950
10411042 1 17834673791202270582
106641 1 13334737946890466252
10670039 82 15267348388893317355
10674148 151 17203887461748097072
11115154 58 17203894054496822136
11135609 127 16056306341559140816
11211813 128 11169903979909027584
11410812 94 14620526587933594178
11456790 92 18260537893249403224
11796584 16 14189280591157704407
12098696 120 18410853252515290157
12120059 9 13326854427060937604
12202916 173 10735880573253079620
12730499 353 18186800244832569578
13627175 23 18060146423151403329
14040221 8 14405193880422493922
14747281 78 18115322175934213700
14849402 71 18413389856702139881
15064981 194 18268160931306739767
15183329 4 15841834443745428675
15198563 99 13901922097572735010
15357212 105 17098072799523150380
15706992 2 16226057708683278470
1577012 14 18201711852278833367
15840311 113 18411421700142719933
16087824 20 18411699872443203268
18608769 82 18114181956168224211
19302320 297 18040996280686529572
19309040 13 18052260888433878612
21033648 29 18263636428527220440
21304304 249 9079112275969204408
21521721 280 18408886226740765099
21585482 111 18265331717087825741
21781055 127 17417531311389832586
22149856 69 15430598321792739157
22224240 67 17967532372727068915
22956985 138 13264332811138964976
23559900 14 18199461255462120808
23576562 1 16127508515624264545
249057 3 18342458170807398764
3092352 35 17775283859864143031
3178227 256 18259703389129124608
335352 9 18411135866691880542
3633792 109 16773801402917201790
3711267 37 18202290195242647561
397830 11 18187655734690122107
4073 2 18260268573252121195
4093350 32 17775006760768023398
4112364 45 17168435960126655222
4169191 19 18341894057571851109
4340502 62 16153423926453223011
437795 51 18333452023988054091
474113 269 14476693957999631444
5758199 1 18411136927206274659
58260988 393 15792002338389927565
5911458 16 17918281931172691673
59682541 35 16153431666237458645
6081469 158 12535629362379426530
6086070 43 17274818108403495971
6201320 221 13972862511046730356
6201320 82 17827371187543244412
9689198 14 18334297565614990153
9953998 17 17530687615724536139

> <PUBCHEM_SHAPE_MULTIPOLES>
655.65
26.96
2.57
1.36
37.52
1.18
0.15
-17.89
0.63
-2.45
0.06
1.14
0.01
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
1416.589

> <PUBCHEM_SHAPE_VOLUME>
355.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
