28315
  -OEChem-09042101043D

 37 39  0     0  0  0  0  0  0999 V2000
   -2.7741    1.2633   -0.5239 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0178   -0.1551   -0.2870 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2974   -0.9004   -0.2653 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2590   -0.8073   -0.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0185   -1.1620    0.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0041    1.2504   -0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1538   -0.9880   -0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3925   -1.7985    0.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1940    2.0025   -0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4577   -0.4577   -0.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1853    1.9551    0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0363   -2.3700    0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1758    3.3954    0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5809   -1.2870   -0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1970    3.3388    0.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1559   -3.1889    0.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0157    4.0602    0.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4296   -2.6474    0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6144   -1.5031   -0.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1094   -1.7033   -1.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8638   -0.1601   -1.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4375   -1.8625    1.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1466   -0.2947    1.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2617   -2.7258   -0.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8152   -2.0681    1.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1534    1.4700    0.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0755   -2.8692    0.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0927    3.9786   -0.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5885   -0.8804   -0.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3835   -0.0255    0.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1330    3.8489    0.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0270   -4.2497    0.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0199    5.1358    0.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3027   -3.2795    0.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0764   -1.7098    0.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2691   -0.8151   -0.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5617   -2.4319   -0.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 19  1  0  0  0  0
  3 30  1  0  0  0  0
  4  5  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  8  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 26  1  0  0  0  0
 12 16  1  0  0  0  0
 12 27  1  0  0  0  0
 13 17  1  0  0  0  0
 13 28  1  0  0  0  0
 14 18  1  0  0  0  0
 14 29  1  0  0  0  0
 15 17  2  0  0  0  0
 15 31  1  0  0  0  0
 16 18  2  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
28315

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
14
13
16
6
8
15
17
3
5
9
2
4
11
12
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.2
10 0.1
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.27
2 -0.57
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.9
30 0.36
31 0.15
32 0.15
33 0.15
34 0.15
4 0.37
6 0.1
7 0.1
8 0.27
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 cation
1 3 cation
1 3 donor
6 1 2 6 7 9 10 rings
6 6 9 11 13 15 17 rings
6 7 10 12 14 16 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00006E9B00000001

> <PUBCHEM_MMFF94_ENERGY>
61.2928

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.477

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18410856606980109463
10906281 52 18199476458892234581
10967382 1 17617375525470497189
1100329 8 18410577241095896937
11578080 2 17170358988483026996
11680986 33 18340473582151918993
12173636 292 17906162959054612684
12553582 1 18409440388674400467
12788726 201 18261956241574320826
12839892 36 17115493598590796866
13027679 85 18409726249139306645
13140716 1 18411704270821601753
138480 1 15312379608192911968
14081887 123 18266722628907130650
14787075 74 18043250348189679386
14790565 3 18051420565049943705
15006816 218 17762053641708446385
15042514 8 18265618692904019498
16945 1 18194967331741797397
19591789 44 17112694246413171844
20510252 161 17981886345901917536
20905425 154 18267311017408592020
21029758 11 18411128135044106199
21339142 51 18409443652943945335
21524375 3 17191769494979893900
21650355 55 18337943494137365250
2297311 6 18340498789805791374
2334 1 18338231669716777189
23366157 5 17898848221221125268
23419403 2 17972570411402145631
23557571 272 18200318698137368758
23559900 14 18267293425554993019
238078 22 18410297982480020814
2748010 2 18338784711101525429
3091708 16 9207584699295086272
3178227 256 18264501590156056617
335352 9 18410292506708091615
352729 6 17761202220218813818
394222 165 16521859076236612273
43471831 8 17473541833693155731
4409770 3 18190456065376166733
484989 97 18334569162747052303
54173680 148 18338515231725586864
68521 5 18410577245459176150
7364860 26 18050567644647301451
81228 2 18128265484327571089
9709674 26 17975973490491308323
9981440 41 17400076379509429776

> <PUBCHEM_SHAPE_MULTIPOLES>
384.9
6.76
5.11
0.73
9.09
4.2
0
-7.17
-0.67
-1.34
0.78
0.09
-0.03
0.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
807.255

> <PUBCHEM_SHAPE_VOLUME>
216.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$