NMPC 1168-Jatrorrhizine (72323)
  -OEChem-12162301563D

 45 48  0     0  0  0  0  0  0999 V2000
    4.2738    1.4442   -0.2238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9825   -2.0134   -0.5040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2352    0.4102    0.0139 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7322   -0.8476    0.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0847    1.2953   -0.2475 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.6518    2.5590   -0.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8826    2.6262    0.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5774    0.1141   -0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0518    0.1712   -0.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7115    1.3955    0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4369    1.3450   -0.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1689   -1.0582    0.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2146    0.2055   -0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5671   -1.0241    0.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8521   -0.9635   -0.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1110    1.4664    0.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6182    0.2598   -0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2480   -0.8873   -0.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8769    0.3255   -0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3370   -2.1819    0.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3708   -0.8967    0.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7306   -2.1168    0.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5660    2.2104    0.9406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3161   -2.8043    0.6347 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -1.0342   -1.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9005    2.5545   -1.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0041    3.4100   -0.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4503    3.5321    0.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6004    2.6698    1.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8698    2.3243   -0.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3350   -2.0076    0.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3989   -1.9298   -0.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5954    2.4195    0.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8558   -3.1454    0.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3088   -3.0228    0.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4907    1.3290    0.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6549    2.4378    1.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0237    3.1518    0.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2752    1.6769    1.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9073   -3.6598    0.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9139   -2.2250    1.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4093   -3.1765    1.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1762   -2.0266   -1.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4734   -0.9570   -0.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0984   -0.2608   -1.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 23  1  0  0  0  0
  2 18  1  0  0  0  0
  2 24  1  0  0  0  0
  3 19  1  0  0  0  0
  3 36  1  0  0  0  0
  4 21  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 10  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  2  0  0  0  0
 11 13  2  0  0  0  0
 11 30  1  0  0  0  0
 12 14  2  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 20  1  0  0  0  0
 15 18  1  0  0  0  0
 15 32  1  0  0  0  0
 16 19  1  0  0  0  0
 16 33  1  0  0  0  0
 17 21  2  0  0  0  0
 18 19  2  0  0  0  0
 20 22  2  0  0  0  0
 20 34  1  0  0  0  0
 21 22  1  0  0  0  0
 22 35  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
M  CHG  1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
72323

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.36
10 -0.14
11 0.21
12 -0.15
15 -0.15
16 -0.15
17 0.08
18 0.08
19 0.08
2 -0.36
20 -0.15
21 0.08
22 -0.15
23 0.28
24 0.28
25 0.28
3 -0.53
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.45
4 -0.36
5 -0.21
6 0.49
7 0.14
8 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 acceptor
6 13 14 17 20 21 22 rings
6 5 6 7 8 9 10 rings
6 5 8 11 12 13 14 rings
6 9 10 15 16 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
9

> <PUBCHEM_CONFORMER_ID>
00011A8300000001

> <PUBCHEM_MMFF94_ENERGY>
110.8278

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.681

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18041286482941184000
10616163 171 18340768143851795647
11045515 52 17967811626762946693
11135609 12 17823430473285100835
11524674 6 16487249950481814079
12107183 9 17546727054003757410
12166972 35 17748830734721660700
12236239 1 18202563995111922797
12403259 226 18337665318255161600
12403259 415 18334005069610299668
12596602 18 17775009037169158179
13140716 1 17762050343300196216
13167823 11 18413105048060375247
13288520 33 18412546492174781589
13533116 47 17604140416276057922
13544653 18 18334299785902241529
14341114 176 18410579491816456881
14528608 73 18409168827003811734
14787075 74 18260267477185478360
14849402 71 18340763845586922160
15196674 1 18410572902920036261
15352361 1 18409447003498548779
15880784 105 18130791186942996363
15927050 60 17621320573069969796
16087824 20 18265051320432755933
17349148 13 17749391455571158992
17492 89 18339078185885129666
17844677 252 18342182175823589105
17857418 61 18408881806744436346
1813 80 17385725781318759845
18222031 100 17676485060232073188
18681886 176 18343297072826157194
18927931 339 18342179955905843535
200 152 18411133606742718313
20028762 73 18342734131009698070
21267235 1 18410863139566759775
221357 26 18342459201952698332
221490 88 18262241152756437251
22149856 69 18338531845075975923
23402539 116 18410570682675249463
23522609 53 18119560690022163324
23559900 14 18411973646353323521
239999 70 18273217491590218566
3004659 81 18187080658951857830
335352 9 18410292488731637445
34797466 226 17418098744961640684
350125 39 18411135801887854880
3545911 37 18408886204996565285
4073 2 18186806910684967483
4214541 1 18339360760362353441
46194498 28 18131078117504099844
5104073 3 18413106156203883097
5283173 99 17896589597174574773
59755656 215 18337392643128162758
7495541 125 17632289103594678032
9709674 26 18338521815810764050

> <PUBCHEM_SHAPE_MULTIPOLES>
486.03
13.97
2.87
0.76
0.78
0.15
0
-5.24
-0.44
-0.99
0.38
0.36
0
0.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
1079.261

> <PUBCHEM_SHAPE_VOLUME>
260.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
