103401
 OpenBabel05082101313D

 29 30  0  0  1  0  0  0  0  0999 V2000
    3.0210    0.8711    0.1555 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6143    0.3683    0.0325 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1287    0.4900    0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1511   -0.9874    0.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1720    0.6089   -1.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3294   -0.6390   -0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5334    1.7319    0.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0710   -0.5280   -0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6678   -1.0989    0.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6824    0.7296    0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8590    1.8419    0.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8994   -1.6480   -0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2790   -1.5054   -0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7849   -0.2350    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0315    1.1490    0.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8453   -1.1094    1.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7472   -1.8391    0.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9238   -0.2214   -2.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2578    0.7428   -1.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7458    1.5202   -1.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7546   -1.6226   -0.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1377    2.6271    0.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0085   -1.9852    1.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1599   -0.2259    0.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0045   -1.2128   -0.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3010    2.8260    0.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4744   -2.6385   -0.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9342   -2.3606   -0.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8556   -0.0624    0.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 14  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 15  1  1  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  7 11  2  0  0  0  0
  7 22  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  2  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
103401

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
4
3
7
5
6
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.62
10 0.31
11 -0.15
12 -0.15
13 -0.15
14 0.16
2 0.14
21 0.15
22 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.14
6 -0.15
7 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 5 hydrophobe
1 9 hydrophobe
6 1 8 10 12 13 14 rings
6 3 6 7 8 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
000193E900000004

>  <PUBCHEM_MMFF94_ENERGY>
39.8555

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.405

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18131068225297611270
10618630 7 18411985732322319728
11471102 20 18412542141251558821
11543360 7 16588319296926714110
11769659 78 18334011649178021282
11806522 49 18410576227393606419
12032990 46 18411986836281967062
12932764 1 17203601588593207873
13296908 3 18408884014526353475
13705890 14 18259984868564222244
14144814 61 18343303639018574538
14251717 144 18412546552141033659
14252887 29 17917440808460376254
14350558 41 18334866034021112237
15219456 202 18407755950082613765
15375462 189 17917990598501828531
15477762 27 18410576218539726318
16945 1 18271800250549685560
17834074 16 18334579079093731139
17844478 74 18260550026225928773
18186145 218 17968376749557693381
19026448 5 16008742490047031632
193761 8 17619908800303052160
200 152 18131625708459232823
20201158 50 18408603643182268619
20281475 54 18337679611357053496
20645477 70 18271797991512939471
20871998 22 18129393617491054094
20871999 31 17676205758598147341
21267235 1 18340497707078172638
21501502 16 18125161537522900880
21501925 9 18411697690366987466
22094290 60 17168143434156775877
221490 88 18191874624365458947
23402539 116 18341886360151615174
23463225 33 18412547591596692972
23557571 272 17458620133870462101
23559900 14 18191016820949829514
25610 137 18411704283221063800
2748010 2 18270111289152147356
2871803 45 18186798093528616987
3312278 4 18337110055780958161
5104073 3 18270397179476376498
7364860 26 18268431415678891760
77492 1 17132112472284494517
83771 10 18410296921528231195
8809292 202 18187652456854894619

>  <PUBCHEM_SHAPE_MULTIPOLES>
283.13
7.19
1.78
0.81
3.33
0.21
0.17
-2.91
-0.08
-0.45
-0.12
0.57
0.05
0.66

>  <PUBCHEM_SHAPE_SELFOVERLAP>
603.746

>  <PUBCHEM_SHAPE_VOLUME>
157.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
