97799
 OpenBabel05082101313D

 28 28  0  0  1  0  0  0  0  0999 V2000
    0.7920   -2.8635    0.5052 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490    0.4747   -0.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3338   -0.5253   -0.6303 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8427    0.0061   -0.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9180    1.0147   -0.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0590   -0.0268   -0.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9812    1.1834    1.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2863    1.3345   -0.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0620   -0.9475   -0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5912   -1.8345    0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5658    1.7926    0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3414   -0.4892    0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5933    0.8808    0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2966    1.4399   -0.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4177    0.6463    0.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3559   -0.6656   -1.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0870   -0.9668   -0.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8638   -0.1199   -1.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8891    0.6568   -0.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7354    1.9850   -0.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0366    0.2164    1.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8757    1.7551    1.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1218    1.7380    1.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5372    2.0899   -0.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9153   -2.0199   -0.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7642    2.8593    0.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1438   -1.1986    0.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5901    1.2375    0.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  3  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 16  1  6  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  2  0  0  0  0
  9 25  1  0  0  0  0
 11 13  2  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
97799

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.56
10 0.36
11 -0.15
12 -0.15
13 -0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 0.34
6 -0.14
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 7 hydrophobe
4 2 3 4 5 hydrophobe
6 6 8 9 11 12 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
00017E0700000011

>  <PUBCHEM_MMFF94_ENERGY>
28.1497

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.305

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18339364037385555197
11132069 177 18408042922406648693
11543360 7 15913321416201031021
122479 349 18200591540008248512
12346645 44 18411420600536081055
13380535 76 18261115166544287595
14325111 11 18411141329120277516
14614273 12 18187076231183642893
14897335 6 18337669715963413237
15536298 74 18340772529097722990
15775835 57 18343304764299999432
16945 1 18334307465445996829
170605 34 18272656709914682766
17846911 113 18411134770515448688
18186145 218 17988937660337252084
201361 129 18267592307748934602
20510252 161 18342463689502608296
20671657 1 18196092136031364582
20671657 53 16268861536763763662
21501502 16 18267302024237417815
21524375 3 18342175574775359822
23382010 3 14404888233148411436
23402539 116 18268701873895209294
23559900 14 18271815635892595604
2748010 2 18045227037883123109
305870 269 18335699403964042946
43471831 8 18334011687796167538
5104073 3 18338241453546581859
53812653 166 18342739611002209016
6333272 397 18336551619986007364
633830 44 18343867701637778588
7364860 26 18197220235040655726
81228 2 17904754832383282598
90316 7 17531239535116024796

>  <PUBCHEM_SHAPE_MULTIPOLES>
262.55
6.88
2.13
0.85
3.28
1.22
-0.1
-3.53
-1.24
0.02
-0.39
0.56
-0.09
0.24

>  <PUBCHEM_SHAPE_SELFOVERLAP>
528.979

>  <PUBCHEM_SHAPE_VOLUME>
152.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
