31404
 OpenBabel05082101303D

 40 40  0  0  0  0  0  0  0  0999 V2000
    0.0074   -1.9543   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5155   -0.6435   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -0.5996    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1800    0.1186    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1973    0.1177    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0045   -0.5902    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2307    1.4914    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1850    1.5126   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3266   -0.2696   -1.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3286   -0.2676    1.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3579   -2.1810    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4152   -2.1609   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3519   -0.2311   -1.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3508   -0.2327    1.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0289    2.1994   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420    3.6908   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1681    2.0380   -0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1117    2.0803   -0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7593   -0.4862   -2.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5978    0.7914   -1.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2637   -0.8367   -1.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7644   -0.4873    2.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2684   -0.8305    1.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5957    0.7944    1.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8777   -2.5752    0.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9353   -2.5817   -0.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3617   -2.6323    0.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4327   -2.5782    0.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9333   -2.5665    0.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9983   -2.5685   -0.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6000    0.8355   -1.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2993   -0.7823   -1.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8048   -0.4698   -2.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3017   -0.7779    1.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5927    0.8351    1.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8055   -0.4789    2.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9328    4.0791    0.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0305    4.0662   -1.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8274    4.0934    0.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0342   -2.2140   -0.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 40  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  7 15  2  0  0  0  0
  7 17  1  0  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
31404

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.53
15 -0.14
16 0.14
17 0.15
18 0.15
2 0.14
3 0.14
4 -0.14
40 0.45
5 -0.14
6 0.08
7 -0.15
8 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 donor
4 2 9 10 11 hydrophobe
4 3 12 13 14 hydrophobe
6 4 5 6 7 8 15 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
00007AAC00000002

>  <PUBCHEM_MMFF94_ENERGY>
84.7032

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18267875973153905709
10618630 7 18409169874680562630
10967382 1 18410575114743700231
11132069 177 18342453742416307914
11206711 2 18337110064207499237
11578080 2 17272255064894214801
12382932 28 18412257363376679394
12553582 1 18410580586521648230
13140716 1 18266740375142239898
13172582 1 18413110571451485123
14022347 108 18263663799884494027
14178342 30 18271522108394094795
14181834 199 18048300434427745948
14289901 80 15697711592609536290
15375462 189 18187372055276928202
15490181 7 17403175902698179449
15490181 8 17403175292796999168
15848700 24 18342729724087512701
16752209 62 18191578662252678927
16945 1 18410856563934854310
193761 8 17474106501681078599
19591789 44 17399807488813081044
19765921 60 17315088889869663668
19868273 325 18410572855606876301
20361792 2 18342175578859311165
20388701 513 18339629062969617232
20510252 161 18270115691514718520
20645477 70 17977375363806397215
20871998 184 18126570024328223733
21501502 16 18122909716171069094
21524375 3 17186157570288786857
2255824 54 18122068864363466637
22802520 49 17913213057486844366
2334 1 17978227497516639778
23388829 49 18412824702681103904
23402539 116 18341879793347079678
23419403 2 17610294503116031468
23557571 272 18200591398311225036
23558518 356 17900832552258033018
23559900 14 18341045200092849902
23598291 2 18058460965972398661
2748010 2 18411127048101232829
3071541 12 18051421952355522037
3071541 158 18188767369982095517
31174 14 18045516462997331411
34934 24 18410844469312353450
352729 6 17689998933836073060
4175511 71 18339658814018367305
589210 1 17689436404805258091
5902787 121 18261949777263080458
63268167 104 18266458891955356945
6992083 37 18273503372834129067
7364860 26 17981330302171641868
74978 22 18339644572149263911
81228 2 18265330599404019176

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
5.34
2.93
1.01
0.15
2.4
0
-2.64
0
-0.06
0
0
-0.1
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
669.604

>  <PUBCHEM_SHAPE_VOLUME>
189.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
