NMPC 948-Daphylloside (21602024)
  -OEChem-12012313093D

 57 59  0     1  0  0  0  0  0999 V2000
    0.7348   -0.1446   -0.9805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0287   -1.6473   -1.2194 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3150   -0.3519    0.7235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5957   -0.7232    2.3140 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3701   -1.7302   -2.6598 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2182   -1.5241   -1.9343 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5797   -2.0033    0.8933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2180    3.4419   -0.5078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4621   -0.5741   -0.3279 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6001   -0.4349    3.4563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9180   -2.8222   -0.2319 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7724    4.5322   -0.0752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4823    0.6463   -0.3599 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9090    0.2175    0.0579 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5216   -0.5553   -0.4384 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9731    0.4330    1.5832 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1308    1.6232    0.7351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9483    1.5013    1.7896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2448   -1.1544   -0.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8032   -0.9412   -0.4695 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8910   -1.0129   -1.5412 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1397   -1.7239   -1.0192 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5646   -1.1694    0.3406 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3745   -1.1165    1.3015 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0042    2.5846    0.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3496   -1.9454   -1.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6212   -1.6399   -0.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7471   -0.4584    2.6262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7545    4.3771   -0.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8549   -0.8889   -0.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3971    5.2048   -1.9335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5245    1.1531   -1.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5860    0.9467   -0.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3644   -0.9352    0.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9729    0.7514    1.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8724    2.0850    2.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4416   -1.9572   -0.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1427   -0.0076   -1.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9807   -2.8073   -0.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9968   -0.1694    0.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9978   -2.1254    1.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0796    3.1943    1.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9383    2.0429    0.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5747   -2.9109   -1.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6362   -0.5000    3.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -1.0091    3.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.5774    2.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1390   -2.6267   -2.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3724   -0.5675   -2.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2020   -2.8898    1.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8583   -0.0073    4.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4175    0.0481   -0.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0610   -1.4007    0.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1647   -1.5053   -1.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5456    5.7276   -1.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1804    5.9479   -2.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3209    4.5650   -2.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 20  1  0  0  0  0
  2 15  1  0  0  0  0
  2 26  1  0  0  0  0
  3 20  1  0  0  0  0
  3 24  1  0  0  0  0
  4 16  1  0  0  0  0
  4 45  1  0  0  0  0
  5 21  1  0  0  0  0
  5 48  1  0  0  0  0
  6 22  1  0  0  0  0
  6 49  1  0  0  0  0
  7 23  1  0  0  0  0
  7 50  1  0  0  0  0
  8 25  1  0  0  0  0
  8 29  1  0  0  0  0
  9 27  1  0  0  0  0
  9 30  1  0  0  0  0
 10 28  1  0  0  0  0
 10 51  1  0  0  0  0
 11 27  2  0  0  0  0
 12 29  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 13 32  1  0  0  0  0
 14 16  1  0  0  0  0
 14 19  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 18  1  0  0  0  0
 16 35  1  0  0  0  0
 17 18  2  0  0  0  0
 17 25  1  0  0  0  0
 18 36  1  0  0  0  0
 19 26  2  0  0  0  0
 19 27  1  0  0  0  0
 20 21  1  0  0  0  0
 20 37  1  0  0  0  0
 21 22  1  0  0  0  0
 21 38  1  0  0  0  0
 22 23  1  0  0  0  0
 22 39  1  0  0  0  0
 23 24  1  0  0  0  0
 23 40  1  0  0  0  0
 24 28  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
 29 31  1  0  0  0  0
 30 52  1  0  0  0  0
 30 53  1  0  0  0  0
 30 54  1  0  0  0  0
 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
 31 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21602024

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.56
10 -0.68
11 -0.57
12 -0.57
13 0.14
14 0.14
15 0.56
16 0.42
17 -0.28
18 -0.29
19 -0.12
2 -0.36
20 0.56
21 0.28
22 0.28
23 0.28
24 0.28
25 0.42
26 -0.07
27 0.71
28 0.28
29 0.66
3 -0.56
30 0.28
31 0.06
36 0.15
4 -0.68
44 0.15
45 0.4
48 0.4
49 0.4
5 -0.68
50 0.4
51 0.4
6 -0.68
7 -0.68
8 -0.43
9 -0.43

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
18
1 1 acceptor
1 10 acceptor
1 10 donor
1 11 acceptor
1 12 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
5 13 14 16 17 18 rings
6 2 13 14 15 19 26 rings
6 3 20 21 22 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <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>
01499EE800000001

> <PUBCHEM_MMFF94_ENERGY>
75.6898

> <PUBCHEM_FEATURE_SELFOVERLAP>
91.585

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17266402188326775736
11135609 187 17833559264110229028
11595378 159 18267295452948465954
11763715 3 17969487230874952512
11963148 33 17260741271497910287
12788726 201 17752197293149641041
133893 2 18193013718522812537
13540713 5 17914357868783544409
140371 6 18130522881074909287
15664445 248 18410009952882394427
1813 80 18410854369243521833
19026451 147 18334577979787578412
19315092 285 16952221310951290064
20600515 1 18267283482405003027
21033648 29 17631717301830035515
21133665 82 17545327836250965580
21304303 282 17107862519769314461
23366157 5 18046062924328853181
23559900 14 18129947900617170935
23598288 3 17680433243046693744
244849 19 17460326675281163145
3187 122 18340754954049375640
3411729 13 18048311434023743389
394222 165 17760358190520560201
469060 322 18340496577406802651
5104073 3 17130989750928608754
6287921 2 17702936063180221784
90316 7 18338519612360360596
9841814 1 18261384606916795577
9981440 41 17255115649685551688

> <PUBCHEM_SHAPE_MULTIPOLES>
567.53
10.95
4.69
2.32
5.04
10.18
-1.22
-11.57
-0.18
-1.42
2.72
-2.55
-0.3
-0.56

> <PUBCHEM_SHAPE_SELFOVERLAP>
1192.422

> <PUBCHEM_SHAPE_VOLUME>
314.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
